# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# Please retain this information to preserve the provenance of 
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data_b190919a0823_0m
_database_code_depnum_ccdc_archive 'CCDC 2154984'
loop_
_audit_author_name
_audit_author_address
'Kelong ZHU'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C88 H72 N12 O16 Zn4), 2(C18 H36 O6)'
_chemical_formula_sum            'C80 H108 N6 O20 Zn2'
_chemical_formula_weight         1604.46
_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'
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'
Zn Zn -2.8023 0.5456 '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                   14.5555(8)
_cell_length_b                   14.5616(8)
_cell_length_c                   19.0686(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.536(2)
_cell_angle_gamma                90
_cell_volume                     4033.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.648
_cell_measurement_theta_min      3.325
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0674 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.8574.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26671
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        53.064
_diffrn_reflns_theta_max         53.064
_diffrn_reflns_theta_min         4.172
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4754
_reflns_number_total             6877
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.1022
_refine_ls_restrained_S_all      1.357
_refine_ls_shift/su_max          0.006
_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          0.2897
_refine_ls_wR_factor_ref         0.3228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 C34-C28
 1.53 with sigma of 0.02
 C32-H32B = C38-C32
 1.53 with sigma of 0.02
 C39-C38
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30 \\sim C33: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
O9 \\sim C40: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O9, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N3, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C34, C28, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C37, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O11, C35, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C22, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C30, C39, C38, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C25, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H35C)=Sof(H35D)=Sof(O11)=1-FVAR(1)
 Sof(O10)=Sof(H35A)=Sof(H35B)=FVAR(1)
 Sof(H37C)=Sof(H37D)=Sof(C41)=Sof(H41A)=Sof(H41B)=1-FVAR(2)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H37A)=Sof(H37B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
  C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C37(H37C,H37D), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.46321(4) 0.39865(4) 0.64621(3) 0.0547(3) Uani 1 1 d . . . . .
O1 O 0.4233(2) 0.3055(2) 0.57960(14) 0.0572(8) Uani 1 1 d . . . . .
O2 O 0.5087(2) 0.2328(2) 0.25869(15) 0.0605(8) Uani 1 1 d . . . . .
O3 O 0.4124(2) 0.1170(2) 0.23719(16) 0.0579(8) Uani 1 1 d . . . . .
O4 O 0.5067(2) 0.3780(2) 0.50257(16) 0.0629(8) Uani 1 1 d . . . . .
N1 N 0.2021(3) 0.1076(3) 0.4341(2) 0.0751(13) Uani 1 1 d . . . . .
H1 H 0.1657 0.0891 0.3983 0.090 Uiso 1 1 calc R . . . .
N2 N 0.5957(3) 0.4374(3) 0.65524(19) 0.0622(10) Uani 1 1 d . . . . .
C1 C 0.4066(3) 0.2571(3) 0.46113(19) 0.0447(9) Uani 1 1 d . . . . .
C2 C 0.4435(3) 0.2523(3) 0.3956(2) 0.0439(9) Uani 1 1 d . . . . .
H2 H 0.4963 0.2875 0.3862 0.053 Uiso 1 1 calc R . . . .
C3 C 0.4021(3) 0.1952(3) 0.3436(2) 0.0464(9) Uani 1 1 d . . . . .
C4 C 0.4511(3) 0.3180(3) 0.5169(2) 0.0492(10) Uani 1 1 d . . . . .
C5 C 0.4445(3) 0.1826(3) 0.2752(2) 0.0493(10) Uani 1 1 d . . . . .
N3 N 0.3869(3) 0.5144(3) 0.6175(2) 0.0758(12) Uani 1 1 d . U . . .
C6 C 0.2843(3) 0.1540(3) 0.4231(2) 0.0565(11) Uani 1 1 d . . . . .
C7 C 0.3219(3) 0.1484(3) 0.3583(2) 0.0551(11) Uani 1 1 d . . . . .
H7 H 0.2920 0.1115 0.3226 0.066 Uiso 1 1 calc R . . . .
C8 C 0.3291(3) 0.2078(3) 0.4753(2) 0.0493(10) Uani 1 1 d . . . . .
H8 H 0.3060 0.2104 0.5208 0.059 Uiso 1 1 calc R . . . .
C9 C 0.0848(3) 0.0439(4) 0.5038(3) 0.0672(14) Uani 1 1 d . . . . .
C10 C 0.0781(4) -0.0480(4) 0.4842(3) 0.0787(15) Uani 1 1 d . . . . .
H10 H 0.1315 -0.0820 0.4744 0.094 Uiso 1 1 calc R . . . .
O5 O 0.1684(4) 0.2292(6) 0.6488(3) 0.140(2) Uani 1 1 d . . . . .
O6 O 0.2995(5) 0.0719(5) 0.6565(3) 0.137(2) Uani 1 1 d . . . . .
C11 C 0.1783(3) 0.0909(4) 0.5049(3) 0.0764(16) Uani 1 1 d . . . . .
H11A H 0.1760 0.1497 0.5308 0.092 Uiso 1 1 calc R . . . .
H11B H 0.2255 0.0514 0.5293 0.092 Uiso 1 1 calc R . . . .
C12 C 0.6223(4) 0.5130(4) 0.6215(3) 0.0731(14) Uani 1 1 d . . . . .
H12 H 0.5780 0.5463 0.5930 0.088 Uiso 1 1 calc R . . . .
C13 C 0.0080(4) 0.0889(4) 0.5208(3) 0.0717(14) Uani 1 1 d . . . . .
H13 H 0.0132 0.1506 0.5366 0.086 Uiso 1 1 calc R . . . .
C14 C 0.6597(4) 0.3880(5) 0.6910(4) 0.097(2) Uani 1 1 d . . . . .
H14 H 0.6421 0.3330 0.7135 0.117 Uiso 1 1 calc R . . . .
C15 C 0.7117(5) 0.5431(5) 0.6271(3) 0.0916(19) Uani 1 1 d . . . . .
H15 H 0.7279 0.5996 0.6063 0.110 Uiso 1 1 calc R . . . .
C16 C 0.3794(4) 0.5896(4) 0.6592(3) 0.0763(14) Uani 1 1 d . U . . .
H16 H 0.4149 0.5897 0.7027 0.092 Uiso 1 1 calc R . . . .
C17 C 0.2714(4) 0.6658(5) 0.5806(4) 0.0936(18) Uani 1 1 d . . . . .
H17 H 0.2344 0.7176 0.5678 0.112 Uiso 1 1 calc R . . . .
O7 O 0.1176(6) -0.0143(6) 0.3078(4) 0.193(3) Uani 1 1 d . U . . .
C18 C 0.7764(4) 0.4918(6) 0.6624(4) 0.100(2) Uani 1 1 d . . . . .
H18 H 0.8393 0.5095 0.6638 0.120 Uiso 1 1 calc R . . . .
O8 O -0.0391(5) 0.1149(6) 0.2740(4) 0.167(3) Uani 1 1 d . . . . .
C19 C 0.2736(5) 0.5901(6) 0.5380(4) 0.109(2) Uani 1 1 d . . . . .
H19 H 0.2380 0.5888 0.4946 0.131 Uiso 1 1 calc R . . . .
C20 C 0.3266(4) 0.6638(5) 0.6448(4) 0.0925(18) Uani 1 1 d . . . . .
H20 H 0.3261 0.7138 0.6767 0.111 Uiso 1 1 calc R . . . .
O9 O 0.2795(6) -0.0967(6) 0.3936(5) 0.178(3) Uani 1 1 d . U . . .
C21 C 0.3274(4) 0.5165(5) 0.5584(3) 0.0874(17) Uani 1 1 d . . . . .
H21 H 0.3235 0.4631 0.5297 0.105 Uiso 1 1 calc R . . . .
C22 C 0.2161(6) 0.1776(8) 0.7060(4) 0.144(3) Uani 1 1 d . U . . .
H22A H 0.2171 0.2151 0.7494 0.172 Uiso 1 1 calc R . . . .
H22B H 0.1807 0.1210 0.7145 0.172 Uiso 1 1 calc R . . . .
C23 C 0.7503(5) 0.4143(6) 0.6962(5) 0.117(3) Uani 1 1 d . . . . .
H23 H 0.7945 0.3788 0.7231 0.140 Uiso 1 1 calc R . . . .
C24 C 0.0176(7) 0.1880(9) 0.2959(5) 0.149(4) Uani 1 1 d . . . . .
H24A H 0.0279 0.2270 0.2545 0.179 Uiso 1 1 calc R . . . .
H24B H 0.0780 0.1631 0.3132 0.179 Uiso 1 1 calc R . . . .
C25 C 0.1839(9) 0.3208(8) 0.6466(8) 0.181(5) Uani 1 1 d . U . . .
H25A H 0.2393 0.3355 0.6212 0.218 Uiso 1 1 calc R . . . .
H25B H 0.1898 0.3480 0.6942 0.218 Uiso 1 1 calc R . . . .
C26 C 0.3047(6) 0.1538(8) 0.6932(5) 0.132(3) Uani 1 1 d . U . . .
H26A H 0.3421 0.1460 0.7379 0.159 Uiso 1 1 calc R . . . .
H26B H 0.3333 0.2019 0.6651 0.159 Uiso 1 1 calc R . . . .
C27 C 0.0321(8) -0.0354(8) 0.2921(5) 0.153(4) Uani 1 1 d . . . . .
H27A H 0.0176 -0.0950 0.3138 0.184 Uiso 1 1 calc R . . . .
H27B H 0.0218 -0.0418 0.2405 0.184 Uiso 1 1 calc R . . . .
C28 C 0.1812(12) -0.1022(13) 0.3026(9) 0.246(6) Uani 1 1 d D U . . .
H28A H 0.1495 -0.1526 0.3262 0.295 Uiso 1 1 calc R . . . .
H28B H 0.1799 -0.1186 0.2521 0.295 Uiso 1 1 calc R . . . .
C29 C -0.0310(8) 0.0392(8) 0.3185(5) 0.140(3) Uani 1 1 d . . . . .
H29A H -0.0929 0.0128 0.3236 0.168 Uiso 1 1 calc R . . . .
H29B H -0.0067 0.0597 0.3655 0.168 Uiso 1 1 calc R . . . .
O10 O 0.3855(10) -0.0230(9) 0.5277(8) 0.127(6) Uani 0.56(3) 1 d . . P A 1
C30 C 0.0840(12) 0.3497(11) 0.5259(10) 0.219(5) Uani 1 1 d . U . . .
H30A H 0.1324 0.3902 0.5087 0.262 Uiso 1 1 calc R . . . .
H30B H 0.0989 0.2862 0.5118 0.262 Uiso 1 1 calc R . . . .
C31 C -0.0173(8) 0.2458(8) 0.3504(7) 0.156(4) Uani 1 1 d . . . . .
H31A H -0.0751 0.2755 0.3320 0.187 Uiso 1 1 calc R . . . .
H31B H -0.0322 0.2067 0.3907 0.187 Uiso 1 1 calc R . . . .
C32 C 0.0454(8) 0.3140(9) 0.3741(7) 0.173(4) Uani 1 1 d D U . . .
H32A H 0.0736 0.3410 0.3330 0.208 Uiso 1 1 calc R . . . .
H32B H 0.0952 0.2847 0.4040 0.208 Uiso 1 1 calc DR . . . .
C33 C 0.0907(13) 0.3536(12) 0.6035(11) 0.240(5) Uani 1 1 d . U . . .
H33A H 0.0395 0.3163 0.6203 0.288 Uiso 1 1 calc R . . . .
H33B H 0.0791 0.4180 0.6172 0.288 Uiso 1 1 calc R . . . .
C34 C 0.2785(12) -0.1062(14) 0.3288(10) 0.237(6) Uani 1 1 d D U . . .
H34A H 0.3059 -0.1660 0.3167 0.285 Uiso 1 1 calc R . . . .
H34B H 0.3141 -0.0565 0.3076 0.285 Uiso 1 1 calc R . . . .
C35 C 0.3940(12) -0.1010(9) 0.4923(9) 0.199(5) Uani 1 1 d . U . . .
H35A H 0.3566 -0.1481 0.5148 0.238 Uiso 0.56(3) 1 calc R . P A 1
H35B H 0.4591 -0.1207 0.4989 0.238 Uiso 0.56(3) 1 calc R . P A 1
H35C H 0.4185 -0.1623 0.5060 0.238 Uiso 0.44(3) 1 calc R . P A 2
H35D H 0.4451 -0.0566 0.5003 0.238 Uiso 0.44(3) 1 calc R . P A 2
C36 C 0.403(2) -0.019(3) 0.585(2) 0.169(15) Uani 0.45(5) 1 d . U P A 1
H36A H 0.4711 -0.0245 0.5875 0.203 Uiso 0.45(5) 1 calc R . P A 1
H36B H 0.3815 -0.0797 0.6016 0.203 Uiso 0.45(5) 1 calc R . P A 1
C37 C 0.3887(9) 0.0383(12) 0.6449(7) 0.192(6) Uani 1 1 d . U . . .
H37A H 0.4104 0.0037 0.6874 0.230 Uiso 0.45(5) 1 calc R . P A 1
H37B H 0.4297 0.0922 0.6417 0.230 Uiso 0.45(5) 1 calc R . P A 1
H37C H 0.4273 0.0346 0.6894 0.230 Uiso 0.55(5) 1 calc R . P A 2
H37D H 0.4198 0.0776 0.6113 0.230 Uiso 0.55(5) 1 calc R . P A 2
C38 C 0.0046(11) 0.3888(11) 0.4146(8) 0.211(5) Uani 1 1 d D U . . .
H38A H 0.0414 0.4451 0.4081 0.253 Uiso 1 1 calc R . . . .
H38B H -0.0581 0.4008 0.3935 0.253 Uiso 1 1 calc R . . . .
C39 C -0.0021(12) 0.3748(11) 0.4896(9) 0.215(5) Uani 1 1 d D U . . .
H39A H -0.0249 0.4320 0.5105 0.258 Uiso 1 1 calc R . . . .
H39B H -0.0478 0.3259 0.4967 0.258 Uiso 1 1 calc R . . . .
C40 C 0.3680(12) -0.1031(11) 0.4147(9) 0.205(5) Uani 1 1 d . U . . .
H40A H 0.4008 -0.0522 0.3926 0.246 Uiso 1 1 calc R . . . .
H40B H 0.3918 -0.1611 0.3957 0.246 Uiso 1 1 calc R . . . .
O11 O 0.323(3) -0.077(3) 0.5396(16) 0.230(14) Uani 0.44(3) 1 d . U P A 2
C41 C 0.367(4) -0.066(3) 0.6113(16) 0.26(3) Uani 0.55(5) 1 d . . P A 2
H41A H 0.4269 -0.0991 0.6123 0.309 Uiso 0.55(5) 1 calc R . P A 2
H41B H 0.3285 -0.0987 0.6442 0.309 Uiso 0.55(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O1 1.924(3) . ?
Zn01 O3 1.941(3) 4_566 ?
Zn01 N2 2.007(4) . ?
Zn01 N3 2.074(4) . ?
O1 C4 1.298(5) . ?
O2 C5 1.242(5) . ?
O3 Zn01 1.941(3) 4_565 ?
O3 C5 1.271(5) . ?
O4 C4 1.233(5) . ?
N1 H1 0.8800 . ?
N1 C6 1.400(6) . ?
N1 C11 1.436(7) . ?
N2 C12 1.343(6) . ?
N2 C14 1.331(7) . ?
C1 C2 1.392(6) . ?
C1 C4 1.501(6) . ?
C1 C8 1.379(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(6) . ?
C3 C5 1.488(6) . ?
C3 C7 1.396(6) . ?
N3 C16 1.362(7) . ?
N3 C21 1.379(7) . ?
C6 C7 1.386(6) . ?
C6 C8 1.396(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.391(8) . ?
C9 C11 1.522(6) . ?
C9 C13 1.353(8) . ?
C10 H10 0.9500 . ?
C10 C13 1.386(7) 3_556 ?
O5 C22 1.463(10) . ?
O5 C25 1.353(12) . ?
O6 C26 1.381(12) . ?
O6 C37 1.418(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C15 1.371(8) . ?
C13 C10 1.386(7) 3_556 ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C23 1.370(9) . ?
C15 H15 0.9500 . ?
C15 C18 1.349(9) . ?
C16 H16 0.9500 . ?
C16 C20 1.345(8) . ?
C17 H17 0.9500 . ?
C17 C19 1.372(10) . ?
C17 C20 1.421(9) . ?
O7 C27 1.300(12) . ?
O7 C28 1.586(19) . ?
C18 H18 0.9500 . ?
C18 C23 1.366(10) . ?
O8 C24 1.394(12) . ?
O8 C29 1.391(11) . ?
C19 H19 0.9500 . ?
C19 C21 1.369(9) . ?
C20 H20 0.9500 . ?
O9 C34 1.243(17) . ?
O9 C40 1.328(17) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C26 1.373(13) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C31 1.454(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C33 1.615(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C29 1.528(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C34 1.474(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O10 C35 1.330(18) . ?
O10 C36 1.12(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C33 1.48(2) . ?
C30 C39 1.441(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.404(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C38 1.480(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C40 1.51(2) . ?
C35 O11 1.46(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.44(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C41 1.67(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.454(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O11 C41 1.49(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn01 O3 113.01(13) . 4_566 ?
O1 Zn01 N2 120.32(15) . . ?
O1 Zn01 N3 105.29(15) . . ?
O3 Zn01 N2 111.95(14) 4_566 . ?
O3 Zn01 N3 95.98(15) 4_566 . ?
N2 Zn01 N3 106.85(18) . . ?
C4 O1 Zn01 114.2(3) . . ?
C5 O3 Zn01 116.8(3) . 4_565 ?
C6 N1 H1 120.6 . . ?
C6 N1 C11 118.7(4) . . ?
C11 N1 H1 120.6 . . ?
C12 N2 Zn01 119.5(3) . . ?
C14 N2 Zn01 122.0(4) . . ?
C14 N2 C12 118.4(5) . . ?
C2 C1 C4 119.5(3) . . ?
C8 C1 C2 121.1(4) . . ?
C8 C1 C4 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C5 120.6(4) . . ?
C7 C3 C2 118.5(4) . . ?
C7 C3 C5 120.8(4) . . ?
O1 C4 C1 115.1(4) . . ?
O4 C4 O1 123.4(4) . . ?
O4 C4 C1 121.4(4) . . ?
O2 C5 O3 123.6(4) . . ?
O2 C5 C3 120.6(4) . . ?
O3 C5 C3 115.8(4) . . ?
C16 N3 Zn01 124.1(3) . . ?
C16 N3 C21 113.0(5) . . ?
C21 N3 Zn01 122.2(4) . . ?
C7 C6 N1 119.6(4) . . ?
C7 C6 C8 118.5(4) . . ?
C8 C6 N1 122.0(4) . . ?
C3 C7 H7 118.9 . . ?
C6 C7 C3 122.1(4) . . ?
C6 C7 H7 118.9 . . ?
C1 C8 C6 120.3(4) . . ?
C1 C8 H8 119.9 . . ?
C6 C8 H8 119.9 . . ?
C10 C9 C11 119.0(5) . . ?
C13 C9 C10 119.0(4) . . ?
C13 C9 C11 122.0(5) . . ?
C9 C10 H10 120.7 . . ?
C13 C10 C9 118.6(5) 3_556 . ?
C13 C10 H10 120.7 3_556 . ?
C25 O5 C22 117.2(8) . . ?
C26 O6 C37 110.8(9) . . ?
N1 C11 C9 109.3(4) . . ?
N1 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
C9 C11 H11A 109.8 . . ?
C9 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N2 C12 H12 119.2 . . ?
N2 C12 C15 121.6(5) . . ?
C15 C12 H12 119.2 . . ?
C9 C13 C10 122.2(5) . 3_556 ?
C9 C13 H13 118.9 . . ?
C10 C13 H13 118.9 3_556 . ?
N2 C14 H14 119.2 . . ?
N2 C14 C23 121.7(6) . . ?
C23 C14 H14 119.2 . . ?
C12 C15 H15 120.3 . . ?
C18 C15 C12 119.5(6) . . ?
C18 C15 H15 120.3 . . ?
N3 C16 H16 116.9 . . ?
C20 C16 N3 126.3(5) . . ?
C20 C16 H16 116.9 . . ?
C19 C17 H17 121.3 . . ?
C19 C17 C20 117.4(6) . . ?
C20 C17 H17 121.3 . . ?
C27 O7 C28 110.4(10) . . ?
C15 C18 H18 120.4 . . ?
C15 C18 C23 119.1(6) . . ?
C23 C18 H18 120.4 . . ?
C29 O8 C24 113.4(8) . . ?
C17 C19 H19 120.2 . . ?
C21 C19 C17 119.7(6) . . ?
C21 C19 H19 120.2 . . ?
C16 C20 C17 118.6(6) . . ?
C16 C20 H20 120.7 . . ?
C17 C20 H20 120.7 . . ?
C34 O9 C40 104.2(12) . . ?
N3 C21 H21 117.7 . . ?
C19 C21 N3 124.6(6) . . ?
C19 C21 H21 117.7 . . ?
O5 C22 H22A 108.8 . . ?
O5 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C26 C22 O5 113.9(7) . . ?
C26 C22 H22A 108.8 . . ?
C26 C22 H22B 108.8 . . ?
C14 C23 H23 120.3 . . ?
C18 C23 C14 119.4(6) . . ?
C18 C23 H23 120.3 . . ?
O8 C24 H24A 108.4 . . ?
O8 C24 H24B 108.4 . . ?
O8 C24 C31 115.4(10) . . ?
H24A C24 H24B 107.5 . . ?
C31 C24 H24A 108.4 . . ?
C31 C24 H24B 108.4 . . ?
O5 C25 H25A 111.8 . . ?
O5 C25 H25B 111.8 . . ?
O5 C25 C33 99.9(11) . . ?
H25A C25 H25B 109.5 . . ?
C33 C25 H25A 111.8 . . ?
C33 C25 H25B 111.8 . . ?
O6 C26 H26A 110.4 . . ?
O6 C26 H26B 110.4 . . ?
C22 C26 O6 106.6(8) . . ?
C22 C26 H26A 110.4 . . ?
C22 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O7 C27 H27A 109.7 . . ?
O7 C27 H27B 109.7 . . ?
O7 C27 C29 110.0(8) . . ?
H27A C27 H27B 108.2 . . ?
C29 C27 H27A 109.7 . . ?
C29 C27 H27B 109.7 . . ?
O7 C28 H28A 106.3 . . ?
O7 C28 H28B 106.3 . . ?
H28A C28 H28B 106.4 . . ?
C34 C28 O7 124.3(13) . . ?
C34 C28 H28A 106.3 . . ?
C34 C28 H28B 106.3 . . ?
O8 C29 C27 113.1(9) . . ?
O8 C29 H29A 109.0 . . ?
O8 C29 H29B 109.0 . . ?
C27 C29 H29A 109.0 . . ?
C27 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C36 O10 C35 121(3) . . ?
H30A C30 H30B 107.1 . . ?
C33 C30 H30A 107.8 . . ?
C33 C30 H30B 107.8 . . ?
C39 C30 H30A 107.8 . . ?
C39 C30 H30B 107.8 . . ?
C39 C30 C33 118.2(16) . . ?
C24 C31 H31A 109.0 . . ?
C24 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C24 113.0(11) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C31 C32 C38 114.5(13) . . ?
H32A C32 H32B 107.6 . . ?
C38 C32 H32A 108.6 . . ?
C38 C32 H32B 108.6 . . ?
C25 C33 H33A 107.3 . . ?
C25 C33 H33B 107.3 . . ?
C30 C33 C25 119.9(16) . . ?
C30 C33 H33A 107.3 . . ?
C30 C33 H33B 107.3 . . ?
H33A C33 H33B 106.9 . . ?
O9 C34 C28 106.5(15) . . ?
O9 C34 H34A 110.4 . . ?
O9 C34 H34B 110.4 . . ?
C28 C34 H34A 110.4 . . ?
C28 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
O10 C35 H35A 107.5 . . ?
O10 C35 H35B 107.5 . . ?
O10 C35 C40 119.3(13) . . ?
H35A C35 H35B 107.0 . . ?
H35C C35 H35D 107.2 . . ?
C40 C35 H35A 107.5 . . ?
C40 C35 H35B 107.5 . . ?
C40 C35 H35C 107.8 . . ?
C40 C35 H35D 107.8 . . ?
O11 C35 H35C 107.8 . . ?
O11 C35 H35D 107.8 . . ?
O11 C35 C40 117.9(19) . . ?
O10 C36 H36A 101.9 . . ?
O10 C36 H36B 101.9 . . ?
O10 C36 C37 140(5) . . ?
H36A C36 H36B 104.7 . . ?
C37 C36 H36A 101.9 . . ?
C37 C36 H36B 101.9 . . ?
O6 C37 C36 120.4(19) . . ?
O6 C37 H37A 107.2 . . ?
O6 C37 H37B 107.2 . . ?
O6 C37 H37C 111.2 . . ?
O6 C37 H37D 111.2 . . ?
O6 C37 C41 103(2) . . ?
C36 C37 H37A 107.2 . . ?
C36 C37 H37B 107.2 . . ?
H37A C37 H37B 106.9 . . ?
H37C C37 H37D 109.1 . . ?
C41 C37 H37C 111.2 . . ?
C41 C37 H37D 111.2 . . ?
C32 C38 H38A 107.9 . . ?
C32 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
C39 C38 C32 117.5(14) . . ?
C39 C38 H38A 107.9 . . ?
C39 C38 H38B 107.9 . . ?
C30 C39 C38 113.5(17) . . ?
C30 C39 H39A 108.9 . . ?
C30 C39 H39B 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
O9 C40 C35 118.5(15) . . ?
O9 C40 H40A 107.7 . . ?
O9 C40 H40B 107.7 . . ?
C35 C40 H40A 107.7 . . ?
C35 C40 H40B 107.7 . . ?
H40A C40 H40B 107.1 . . ?
C35 O11 C41 108(3) . . ?
C37 C41 H41A 107.1 . . ?
C37 C41 H41B 107.1 . . ?
O11 C41 C37 121(2) . . ?
O11 C41 H41A 107.1 . . ?
O11 C41 H41B 107.1 . . ?
H41A C41 H41B 106.8 . . ?


_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_exp_846
_database_code_depnum_ccdc_archive 'CCDC 2154986'
loop_
_audit_author_name
_audit_author_address
'Kelong ZHU'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H18 N O4), 2(C18 H36 O6)'
_chemical_formula_sum            'C68 H108 N2 O20'
_chemical_formula_weight         1273.56
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     BDM
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.1611(2)
_cell_length_b                   14.9762(3)
_cell_length_c                   19.1811(4)
_cell_angle_alpha                78.268(2)
_cell_angle_beta                 81.410(2)
_cell_angle_gamma                77.789(2)
_cell_volume                     3595.52(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13356
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.9460
_cell_measurement_theta_min      4.1580
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26589
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.134
_diffrn_reflns_theta_min         3.457
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  37.00   1.00    1.00    --  -41.77  19.00   0.00  110
  2  ω   -116.00 -31.00   1.00    1.00    --  -41.77 -38.00-180.00   85
  3  ω    -81.00 -19.00   1.00    1.00    --  -41.77 125.00  90.00   62
  4  ω    -26.00  58.00   1.00    1.00    --   41.77 -57.00  30.00   84
  5  ω     45.00  98.00   1.00    1.00    --   41.77-125.00 -30.00   53
  6  ω     27.00  52.00   1.00    1.00    --   41.77-125.00  60.00   25
  7  ω    111.00 158.00   1.00    4.00    --  112.00  61.00 150.00   47
  8  ω     39.00 117.00   1.00    4.00    --  112.00-125.00 150.00   78
  9  ω     39.00 137.00   1.00    4.00    --  112.00 -45.00  90.00   98
 10  ω     56.00 101.00   1.00    4.00    --  112.00 -94.00-180.00   45
 11  ω    103.00 177.00   1.00    4.00    --  112.00  61.00-150.00   74
 12  ω    101.00 160.00   1.00    4.00    --  112.00  45.00 -60.00   59
 13  ω     95.00 165.00   1.00    4.00    --  112.00 125.00 150.00   70
 14  ω     88.00 153.00   1.00    4.00    --  112.00  45.00 -90.00   65
 15  ω     39.00 116.00   1.00    4.00    --  112.00-125.00  30.00   77
 16  ω     89.00 118.00   1.00    4.00    --  112.00-125.00 -90.00   29
 17  ω     41.00 139.00   1.00    4.00    --  112.00 -61.00-150.00   98
 18  ω    128.00 172.00   1.00    4.00    --  112.00 125.00-180.00   44
 19  ω    -32.00  -6.00   1.00    6.00    --  -41.89  38.00-180.00   26
 20  ω    153.00 178.00   1.00   24.00    --  112.00  61.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0258420000
_diffrn_orient_matrix_UB_12      -0.0354942000
_diffrn_orient_matrix_UB_13      0.0777205000
_diffrn_orient_matrix_UB_21      0.0008334000
_diffrn_orient_matrix_UB_22      -0.1001746000
_diffrn_orient_matrix_UB_23      -0.0087186000
_diffrn_orient_matrix_UB_31      0.1177038000
_diffrn_orient_matrix_UB_32      -0.0119858000
_diffrn_orient_matrix_UB_33      -0.0263949000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12176
_reflns_number_total             14572
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14572
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1444P)²+2.4524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O008-C01A \\sim O0-C0AA
 with sigma of 0.02
 C00N-C01A \\sim C00N-C0AA
 with sigma of 0.02
 O00U-C01A \\sim O00V-C0AA
 with sigma of 0.02
 O00U-C02E \\sim O00V-C1AA
 with sigma of 0.02
 C029-C02E \\sim C0-C1AA
 with sigma of 0.02
 O008-C00N \\sim O0-C00N
 with sigma of 0.04
 O008-O00U \\sim O0-O00V
 with sigma of 0.04
 C00N-O00U \\sim C00N-O00V
 with sigma of 0.04
 O00U-C029 \\sim O00V-C0
 with sigma of 0.04
 C01A-C02E \\sim C0AA-C1AA
 with sigma of 0.04
2. Rigid bond restraints
 O008, O0
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O008) = Uanis(O0)
4. Rigid body (RIGU) restrains
 C023, C01Z, O013
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O00H, C021
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C00Z, N00G, C01E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C00Z, N1, C01E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O008, O0
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H1BA)=Sof(HC)=Sof(C0AA)=Sof(O0)=Sof(O00V)=Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(N1)=Sof(H1)=1-FVAR(1)
 Sof(O008)=Sof(N00G)=Sof(H00G)=Sof(O00U)=Sof(C01A)=Sof(HA)=Sof(HB)=Sof(C029)=
 Sof(H02)=Sof(HQ)=Sof(HR)=Sof(C02E)=Sof(H9AA)=Sof(HV)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C016(H7AA,H), C017(H01A,H01B), C018(H01C,H01D), C01C(H01E,
 H01F), C01D(H01G,H01H), C01E(HA,HB), C01E(H1BA,HC), C01F(H01,HD), C01H(H0AA,
 HE), C01I(H1AA,HF), C01J(H01I,H01J), C01L(H01K,H01L), C01M(H01M,H01N),
 C01N(H2AA,HI), C01O(H01O,H01P), C01P(H01Q,H01R), C01Q(H3AA,HJ), C01R(H4AA,HK),
 C01S(H01S,H01T), C01T(H5AA,HL), C01U(H01U,H01V), C01V(H01W,H01X), C01W(H01Y,
 HM), C01X(H01Z,HN), C01Y(H3BA,HO), C01Z(H6AA,HP), C020(H02A,H02B), C021(H02I,
 H02J), C022(H02C,H02D), C023(H02K,H02L), C024(H02E,H02F), C025(H02M,H02N),
 C026(H02O,H02P), C027(H02Q,H02R), C028(H02S,H02T), C02A(H4BA,HS), C02B(H02U,
 H02V), C02C(H02G,H02H), C02E(H9AA,HV), C02F(H02W,H02X), C02G(H02Y,HW),
 C02I(H02Z,HZ), C1AA(H1AB,H1AC)
6.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00G(H00G), C00K(H00K), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00V(H00V), C00Y(H00Y), C010(H010), C011(H011), C01B(H0BA), C01G(H2BA), N1(H1)
6.c Idealised Me refined as rotating group:
 C01K(H8AA,HG,HH), C029(H02,HQ,HR), C02D(H5BA,HT,HU), C02H(H6BA,HX,HY), C0(H0A,
 H0B,H0C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O001 O -0.01911(12) 0.65403(12) 0.69508(9) 0.0406(4) Uani 1 1 d . . . . .
O002 O 0.03755(15) 0.77078(13) 0.72517(10) 0.0505(4) Uani 1 1 d . . . . .
O003 O 0.76826(15) 0.44240(13) 0.23352(11) 0.0532(5) Uani 1 1 d . . . . .
O004 O 0.49688(15) 0.76490(14) 0.40382(11) 0.0522(4) Uani 1 1 d . . . . .
O005 O 0.79190(15) 0.77781(15) -0.09922(11) 0.0565(5) Uani 1 1 d . . . . .
O006 O 0.56342(16) 0.65489(14) 0.53819(12) 0.0580(5) Uani 1 1 d . . . . .
O007 O 0.33644(15) 0.72431(15) 0.21034(11) 0.0583(5) Uani 1 1 d . . . . .
O008 O 0.2650(7) 0.5711(6) 0.4149(4) 0.0560(16) Uani 0.754(7) 1 d D U P A 1
N009 N 0.32827(15) 0.83322(14) 0.52134(10) 0.0387(4) Uani 1 1 d . . . . .
H009 H 0.3641 0.8364 0.4798 0.046 Uiso 1 1 calc R . . . .
O00A O 0.65033(15) 0.65317(18) -0.10970(11) 0.0639(6) Uani 1 1 d . . . . .
O00B O 0.50816(17) 0.72266(15) 0.67139(12) 0.0613(5) Uani 1 1 d . . . . .
O00C O 0.91335(16) 0.84110(17) -0.01461(11) 0.0630(5) Uani 1 1 d . . . . .
O00D O 0.17328(19) 1.01702(18) 0.69323(12) 0.0686(6) Uani 1 1 d . . . . .
O00E O 0.71010(18) 0.36882(18) 0.10239(13) 0.0689(6) Uani 1 1 d . . . . .
O00F O 0.63796(18) 0.99612(16) 0.04707(15) 0.0686(6) Uani 1 1 d . . . . .
N00G N 0.7750(2) 0.6684(2) 0.05796(16) 0.0332(6) Uani 0.754(7) 1 d . U P A 1
H00G H 0.8244 0.6979 0.0386 0.040 Uiso 0.754(7) 1 calc R . P A 1
O00H O 0.3762(3) 0.85619(17) 0.75052(13) 0.0777(7) Uani 1 1 d . U . . .
O00I O 0.4488(2) 0.58895(17) 0.22387(15) 0.0782(7) Uani 1 1 d . . . . .
C00J C 0.25871(16) 0.77424(15) 0.54000(11) 0.0338(4) Uani 1 1 d . . . . .
C00K C 0.18592(16) 0.77522(15) 0.60166(11) 0.0332(4) Uani 1 1 d . . . . .
H00K H 0.1849 0.8167 0.6320 0.040 Uiso 1 1 calc R . . . .
C00L C 0.11540(16) 0.71461(15) 0.61759(11) 0.0334(4) Uani 1 1 d . . . . .
C00M C 0.42488(17) 0.94752(16) 0.53503(11) 0.0353(4) Uani 1 1 d . . . . .
C00N C 0.18737(17) 0.65074(17) 0.51233(12) 0.0385(5) Uani 1 1 d D . . . .
O00O O 0.6752(2) 0.4623(2) -0.03367(15) 0.0834(8) Uani 1 1 d . . . . .
C00P C 0.04222(17) 0.71755(16) 0.68482(12) 0.0370(5) Uani 1 1 d . . . . .
C00Q C 0.25783(17) 0.71043(16) 0.49564(12) 0.0367(5) Uani 1 1 d . . . . .
H00Q H 0.3052 0.7084 0.4546 0.044 Uiso 1 1 calc R . . . .
C00R C 0.60132(18) 0.95636(16) 0.48222(13) 0.0388(5) Uani 1 1 d . . . . .
H00R H 0.6693 0.9267 0.4700 0.047 Uiso 1 1 calc R . . . .
C00S C 0.34313(18) 0.89080(16) 0.57014(12) 0.0385(5) Uani 1 1 d . . . . .
H00A H 0.3654 0.8519 0.6142 0.046 Uiso 1 1 calc R . . . .
H00B H 0.2777 0.9316 0.5818 0.046 Uiso 1 1 calc R . . . .
C00T C 0.11419(17) 0.65246(17) 0.57320(12) 0.0375(5) Uani 1 1 d . . . . .
H00T H 0.0660 0.6130 0.5836 0.045 Uiso 1 1 calc R . . . .
O00U O 0.1080(2) 0.5529(3) 0.46944(18) 0.0566(11) Uani 0.754(7) 1 d D . P A 1
C00V C 0.52768(18) 0.90413(16) 0.51726(13) 0.0392(5) Uani 1 1 d . . . . .
H00V H 0.5467 0.8399 0.5290 0.047 Uiso 1 1 calc R . . . .
O00W O 0.4875(2) 1.01430(18) 0.11784(18) 0.0913(9) Uani 1 1 d . . . . .
C00X C 0.51038(19) 0.72265(19) 0.15728(13) 0.0443(5) Uani 1 1 d . . . . .
C00Y C 0.6026(2) 0.67035(18) 0.12837(13) 0.0450(5) Uani 1 1 d . . . . .
H00Y H 0.6118 0.6059 0.1369 0.054 Uiso 1 1 calc R . . . .
C00Z C 0.68066(19) 0.71392(19) 0.08705(13) 0.0430(5) Uani 1 1 d . U . . .
C010 C 0.66600(19) 0.81041(19) 0.07515(14) 0.0445(5) Uani 1 1 d . . . . .
H010 H 0.7173 0.8404 0.0474 0.053 Uiso 1 1 calc R . . . .
C011 C 0.49593(19) 0.81873(19) 0.14572(13) 0.0457(6) Uani 1 1 d . . . . .
H011 H 0.4350 0.8536 0.1649 0.055 Uiso 1 1 calc R . . . .
C012 C 0.8985(2) 0.53289(18) 0.02925(14) 0.0457(5) Uani 1 1 d . . . . .
O013 O 0.0988(2) 1.0742(2) 0.55876(15) 0.0919(9) Uani 1 1 d . U . . .
C014 C 0.57507(19) 0.86219(19) 0.10452(14) 0.0449(5) Uani 1 1 d . . . . .
C015 C 0.5602(2) 0.9647(2) 0.09142(17) 0.0550(7) Uani 1 1 d . . . . .
C016 C -0.0927(2) 0.6504(2) 0.75973(14) 0.0491(6) Uani 1 1 d . . . . .
H7AA H -0.1465 0.7060 0.7564 0.059 Uiso 1 1 calc R . . . .
H H -0.0567 0.6463 0.8012 0.059 Uiso 1 1 calc R . . . .
C017 C 0.7964(2) 0.5461(2) 0.30607(15) 0.0517(6) Uani 1 1 d . . . . .
H01A H 0.8666 0.5094 0.3069 0.062 Uiso 1 1 calc R . . . .
H01B H 0.7747 0.5628 0.3530 0.062 Uiso 1 1 calc R . . . .
C018 C 0.7244(2) 0.4865(2) 0.29332(15) 0.0515(6) Uani 1 1 d . . . . .
H01C H 0.7144 0.4399 0.3356 0.062 Uiso 1 1 calc R . . . .
H01D H 0.6568 0.5246 0.2841 0.062 Uiso 1 1 calc R . . . .
C019 C 0.4312(2) 0.6706(2) 0.20047(15) 0.0526(6) Uani 1 1 d . . . . .
C01A C 0.1940(5) 0.5870(5) 0.4604(4) 0.0377(16) Uani 0.754(7) 1 d D . P A 1
C01B C 0.9768(2) 0.4976(2) 0.07218(15) 0.0556(7) Uani 1 1 d . . . . .
H0BA H 0.9628 0.4976 0.1212 0.067 Uiso 1 1 calc R . . . .
C01C C 0.8004(2) 0.6342(2) 0.25143(15) 0.0520(6) Uani 1 1 d . . . . .
H01E H 0.7300 0.6698 0.2480 0.062 Uiso 1 1 calc R . . . .
H01F H 0.8278 0.6181 0.2048 0.062 Uiso 1 1 calc R . . . .
C01D C 0.7097(2) 0.3756(2) 0.22539(17) 0.0565(7) Uani 1 1 d . . . . .
H01G H 0.6387 0.4062 0.2172 0.068 Uiso 1 1 calc R . . . .
H01H H 0.7067 0.3296 0.2689 0.068 Uiso 1 1 calc R . . . .
C01E C 0.7881(2) 0.56770(18) 0.06115(15) 0.0466(5) Uani 1 1 d . U . . .
HA H 0.7378 0.5546 0.0343 0.056 Uiso 0.754(7) 1 calc R . P A 1
HB H 0.7767 0.5367 0.1105 0.056 Uiso 0.754(7) 1 calc R . P A 1
H1BA H 0.7425 0.5522 0.0319 0.056 Uiso 0.246(7) 1 calc R . P A -1
HC H 0.7793 0.5284 0.1077 0.056 Uiso 0.246(7) 1 calc R . P A -1
C01F C 0.5619(2) 0.6299(2) 0.66281(17) 0.0616(8) Uani 1 1 d . . . . .
H01 H 0.5481 0.5865 0.7065 0.074 Uiso 1 1 calc R . . . .
HD H 0.6368 0.6283 0.6541 0.074 Uiso 1 1 calc R . . . .
C01G C 1.0768(2) 0.4616(2) 0.04400(16) 0.0625(8) Uani 1 1 d . . . . .
H2BA H 1.1277 0.4337 0.0745 0.075 Uiso 1 1 calc R . . . .
C01H C 0.5480(2) 0.6189(2) 0.47769(19) 0.0584(7) Uani 1 1 d . . . . .
H0AA H 0.4758 0.6119 0.4810 0.070 Uiso 1 1 calc R . . . .
HE H 0.5922 0.5582 0.4773 0.070 Uiso 1 1 calc R . . . .
C01I C 0.5218(2) 0.8289(2) 0.34059(15) 0.0587(7) Uani 1 1 d . . . . .
H1AA H 0.5285 0.7996 0.2990 0.070 Uiso 1 1 calc R . . . .
HF H 0.5884 0.8457 0.3428 0.070 Uiso 1 1 calc R . . . .
C01J C 0.8603(3) 0.8411(2) -0.12698(16) 0.0629(8) Uani 1 1 d . . . . .
H01I H 0.8227 0.9040 -0.1258 0.076 Uiso 1 1 calc R . . . .
H01J H 0.8856 0.8362 -0.1765 0.076 Uiso 1 1 calc R . . . .
C01K C -0.1401(3) 0.5669(2) 0.76662(16) 0.0612(8) Uani 1 1 d . . . . .
H8AA H -0.1760 0.5721 0.7255 0.092 Uiso 1 1 calc GR . . . .
HG H -0.1888 0.5623 0.8092 0.092 Uiso 1 1 calc GR . . . .
HH H -0.0861 0.5125 0.7696 0.092 Uiso 1 1 calc GR . . . .
C01L C 0.7599(3) 0.3288(2) 0.16345(19) 0.0621(7) Uani 1 1 d . . . . .
H01K H 0.8331 0.3340 0.1539 0.075 Uiso 1 1 calc R . . . .
H01L H 0.7562 0.2633 0.1755 0.075 Uiso 1 1 calc R . . . .
C01M C 0.6207(2) 0.7450(3) -0.09628(16) 0.0692(10) Uani 1 1 d . . . . .
H01M H 0.6137 0.7437 -0.0450 0.083 Uiso 1 1 calc R . . . .
H01N H 0.5530 0.7723 -0.1130 0.083 Uiso 1 1 calc R . . . .
C01N C 0.3330(3) 0.8968(2) 0.32768(16) 0.0571(7) Uani 1 1 d . . . . .
H2AA H 0.3016 0.8742 0.3753 0.068 Uiso 1 1 calc R . . . .
HI H 0.3408 0.8486 0.2993 0.068 Uiso 1 1 calc R . . . .
C01O C 0.9286(2) 0.7723(2) 0.14589(17) 0.0570(7) Uani 1 1 d . . . . .
H01O H 0.8867 0.7438 0.1225 0.068 Uiso 1 1 calc R . . . .
H01P H 0.9953 0.7304 0.1512 0.068 Uiso 1 1 calc R . . . .
C01P C 0.6976(2) 0.8034(2) -0.13215(16) 0.0629(8) Uani 1 1 d . . . . .
H01Q H 0.7130 0.7970 -0.1822 0.075 Uiso 1 1 calc R . . . .
H01R H 0.6678 0.8680 -0.1302 0.075 Uiso 1 1 calc R . . . .
C01Q C 0.4386(3) 0.9146(2) 0.33307(16) 0.0600(7) Uani 1 1 d . . . . .
H3AA H 0.4343 0.9445 0.3741 0.072 Uiso 1 1 calc R . . . .
HJ H 0.4589 0.9574 0.2906 0.072 Uiso 1 1 calc R . . . .
C01R C 0.5269(2) 0.6025(2) 0.60307(19) 0.0630(8) Uani 1 1 d . . . . .
H4AA H 0.5533 0.5369 0.6031 0.076 Uiso 1 1 calc R . . . .
HK H 0.4511 0.6128 0.6081 0.076 Uiso 1 1 calc R . . . .
C01S C 0.9500(3) 0.8214(3) -0.08451(17) 0.0636(8) Uani 1 1 d . . . . .
H01S H 0.9837 0.7567 -0.0814 0.076 Uiso 1 1 calc R . . . .
H01T H 1.0009 0.8595 -0.1076 0.076 Uiso 1 1 calc R . . . .
C01T C 0.5743(3) 0.6832(2) 0.41039(19) 0.0635(8) Uani 1 1 d . . . . .
H5AA H 0.6420 0.6989 0.4110 0.076 Uiso 1 1 calc R . . . .
HL H 0.5784 0.6530 0.3696 0.076 Uiso 1 1 calc R . . . .
C01U C 0.8683(3) 0.6937(2) 0.27093(17) 0.0633(8) Uani 1 1 d . . . . .
H01U H 0.9386 0.6577 0.2738 0.076 Uiso 1 1 calc R . . . .
H01V H 0.8415 0.7078 0.3182 0.076 Uiso 1 1 calc R . . . .
C01V C 0.8742(3) 0.7842(2) 0.21915(18) 0.0644(8) Uani 1 1 d . . . . .
H01W H 0.8037 0.8186 0.2141 0.077 Uiso 1 1 calc R . . . .
H01X H 0.9106 0.8209 0.2395 0.077 Uiso 1 1 calc R . . . .
C01W C 0.9477(3) 0.8630(2) 0.09822(19) 0.0653(8) Uani 1 1 d . . . . .
H01Y H 0.8821 0.9071 0.0968 0.078 Uiso 1 1 calc R . . . .
HM H 0.9955 0.8885 0.1191 0.078 Uiso 1 1 calc R . . . .
C01X C 0.9927(3) 0.8519(3) 0.0224(2) 0.0688(8) Uani 1 1 d . . . . .
H01Z H 1.0213 0.9062 -0.0017 0.083 Uiso 1 1 calc R . . . .
HN H 1.0487 0.7981 0.0232 0.083 Uiso 1 1 calc R . . . .
C01Y C 0.6303(3) 1.0952(2) 0.0248(2) 0.0734(9) Uani 1 1 d . . . . .
H3BA H 0.6365 1.1236 0.0647 0.088 Uiso 1 1 calc R . . . .
HO H 0.5636 1.1230 0.0067 0.088 Uiso 1 1 calc R . . . .
C01Z C 0.0689(3) 1.0221(3) 0.6825(2) 0.0716(8) Uani 1 1 d . U . . .
H6AA H 0.0231 1.0340 0.7255 0.086 Uiso 1 1 calc R . . . .
HP H 0.0601 0.9636 0.6720 0.086 Uiso 1 1 calc R . . . .
C020 C 0.7649(3) 0.3355(3) 0.0405(2) 0.0704(9) Uani 1 1 d . . . . .
H02A H 0.7824 0.2682 0.0507 0.085 Uiso 1 1 calc R . . . .
H02B H 0.8296 0.3592 0.0273 0.085 Uiso 1 1 calc R . . . .
C021 C 0.4879(3) 0.8475(3) 0.73137(18) 0.0731(8) Uani 1 1 d . U . . .
H02I H 0.5180 0.8699 0.7661 0.088 Uiso 1 1 calc R . . . .
H02J H 0.5018 0.8852 0.6848 0.088 Uiso 1 1 calc R . . . .
C022 C 0.5702(3) 0.6023(4) -0.08251(19) 0.0809(12) Uani 1 1 d . . . . .
H02C H 0.5106 0.6274 -0.1095 0.097 Uiso 1 1 calc R . . . .
H02D H 0.5478 0.6084 -0.0329 0.097 Uiso 1 1 calc R . . . .
C023 C 0.0423(3) 1.0959(3) 0.6235(2) 0.0759(9) Uani 1 1 d . U . . .
H02K H -0.0321 1.1059 0.6198 0.091 Uiso 1 1 calc R . . . .
H02L H 0.0581 1.1529 0.6322 0.091 Uiso 1 1 calc R . . . .
C024 C 0.6058(3) 0.5027(4) -0.08706(19) 0.0811(12) Uani 1 1 d . . . . .
H02E H 0.5463 0.4717 -0.0789 0.097 Uiso 1 1 calc R . . . .
H02F H 0.6417 0.4962 -0.1343 0.097 Uiso 1 1 calc R . . . .
C025 C 0.2349(3) 1.0634(2) 0.33398(19) 0.0726(9) Uani 1 1 d . . . . .
H02M H 0.3003 1.0783 0.3414 0.087 Uiso 1 1 calc R . . . .
H02N H 0.1984 1.1169 0.3037 0.087 Uiso 1 1 calc R . . . .
C026 C 0.2599(3) 0.9822(3) 0.29411(19) 0.0731(9) Uani 1 1 d . . . . .
H02O H 0.1948 0.9642 0.2900 0.088 Uiso 1 1 calc R . . . .
H02P H 0.2908 1.0031 0.2460 0.088 Uiso 1 1 calc R . . . .
C027 C 0.1698(3) 1.0483(3) 0.4056(2) 0.0733(9) Uani 1 1 d . . . . .
H02Q H 0.2090 1.0001 0.4386 0.088 Uiso 1 1 calc R . . . .
H02R H 0.1068 1.0278 0.4000 0.088 Uiso 1 1 calc R . . . .
C028 C 0.5359(4) 0.7510(3) 0.7294(2) 0.0786(10) Uani 1 1 d . . . . .
H02S H 0.6114 0.7441 0.7257 0.094 Uiso 1 1 calc R . . . .
H02T H 0.5133 0.7121 0.7735 0.094 Uiso 1 1 calc R . . . .
C029 C 0.1518(5) 0.3925(4) 0.4601(4) 0.0695(18) Uani 0.754(7) 1 d D . P A 1
H02 H 0.1520 0.3485 0.4300 0.104 Uiso 0.754(7) 1 calc GR . P A 1
HQ H 0.1094 0.3775 0.5045 0.104 Uiso 0.754(7) 1 calc GR . P A 1
HR H 0.2220 0.3903 0.4694 0.104 Uiso 0.754(7) 1 calc GR . P A 1
C02A C 0.2548(3) 0.6777(3) 0.2518(2) 0.0761(10) Uani 1 1 d . . . . .
H4BA H 0.2790 0.6415 0.2962 0.091 Uiso 1 1 calc R . . . .
HS H 0.2370 0.6360 0.2249 0.091 Uiso 1 1 calc R . . . .
C02B C 0.2076(4) 0.9514(3) 0.7525(2) 0.0890(13) Uani 1 1 d . . . . .
H02U H 0.1930 0.8912 0.7502 0.107 Uiso 1 1 calc R . . . .
H02V H 0.1712 0.9701 0.7966 0.107 Uiso 1 1 calc R . . . .
C02C C 0.6989(3) 0.3660(3) -0.0207(2) 0.0779(10) Uani 1 1 d . . . . .
H02G H 0.7368 0.3437 -0.0631 0.093 Uiso 1 1 calc R . . . .
H02H H 0.6351 0.3409 -0.0085 0.093 Uiso 1 1 calc R . . . .
C02D C 0.7179(4) 1.1085(3) -0.0328(3) 0.0938(13) Uani 1 1 d . . . . .
H5BA H 0.7112 1.0792 -0.0715 0.141 Uiso 1 1 calc GR . . . .
HT H 0.7833 1.0812 -0.0140 0.141 Uiso 1 1 calc GR . . . .
HU H 0.7157 1.1737 -0.0499 0.141 Uiso 1 1 calc GR . . . .
C02E C 0.1088(4) 0.4862(4) 0.4239(3) 0.0632(14) Uani 0.754(7) 1 d D . P A 1
H9AA H 0.1512 0.5015 0.3788 0.076 Uiso 0.754(7) 1 calc R . P A 1
HV H 0.0382 0.4885 0.4137 0.076 Uiso 0.754(7) 1 calc R . P A 1
C02F C 0.1404(4) 1.1372(3) 0.4360(2) 0.0885(13) Uani 1 1 d . . . . .
H02W H 0.2035 1.1508 0.4486 0.106 Uiso 1 1 calc R . . . .
H02X H 0.1147 1.1872 0.3984 0.106 Uiso 1 1 calc R . . . .
C02G C 0.3239(5) 0.9455(3) 0.7510(3) 0.1084(19) Uani 1 1 d . . . . .
H02Y H 0.3490 0.9859 0.7086 0.130 Uiso 1 1 calc R . . . .
HW H 0.3376 0.9664 0.7927 0.130 Uiso 1 1 calc R . . . .
C02H C 0.1625(3) 0.7486(4) 0.2673(4) 0.1104(18) Uani 1 1 d . . . . .
H6BA H 0.1396 0.7845 0.2231 0.166 Uiso 1 1 calc GR . . . .
HX H 0.1804 0.7886 0.2949 0.166 Uiso 1 1 calc GR . . . .
HY H 0.1073 0.7187 0.2939 0.166 Uiso 1 1 calc GR . . . .
C02I C 0.0596(4) 1.1380(4) 0.5008(3) 0.1118(19) Uani 1 1 d . . . . .
H02Z H 0.0419 1.1997 0.5129 0.134 Uiso 1 1 calc R . . . .
HZ H -0.0035 1.1223 0.4901 0.134 Uiso 1 1 calc R . . . .
C0AA C 0.1967(16) 0.5676(12) 0.4768(10) 0.045(6) Uani 0.246(7) 1 d D . P A 2
O0 O 0.268(3) 0.560(2) 0.4282(15) 0.0560(16) Uani 0.246(7) 1 d D U P A 2
O00V O 0.1469(5) 0.4979(5) 0.5017(4) 0.033(2) Uani 0.246(7) 1 d D . P A 2
C1AA C 0.1468(15) 0.4291(10) 0.4604(9) 0.048(4) Uani 0.246(7) 1 d D . P A 2
H1AB H 0.2153 0.4133 0.4344 0.058 Uiso 0.246(7) 1 calc R . P A 2
H1AC H 0.0959 0.4519 0.4261 0.058 Uiso 0.246(7) 1 calc R . P A 2
C0 C 0.1188(11) 0.3453(7) 0.5122(8) 0.060(4) Uani 0.246(7) 1 d D . P A 2
H0A H 0.1273 0.2942 0.4873 0.090 Uiso 0.246(7) 1 calc GR . P A 2
H0B H 0.0474 0.3595 0.5327 0.090 Uiso 0.246(7) 1 calc GR . P A 2
H0C H 0.1639 0.3287 0.5497 0.090 Uiso 0.246(7) 1 calc GR . P A 2
N1 N 0.7549(11) 0.6359(11) 0.0694(10) 0.070(4) Uani 0.246(7) 1 d . U P A -1
H1 H 0.8096 0.6609 0.0575 0.084 Uiso 0.246(7) 1 calc R . P A -1


_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
O001 C00P 1.340(3) . ?
O001 C016 1.454(3) . ?
O002 C00P 1.206(3) . ?
O003 C018 1.426(3) . ?
O003 C01D 1.431(3) . ?
O004 C01I 1.428(4) . ?
O004 C01T 1.415(4) . ?
O005 C01J 1.416(4) . ?
O005 C01P 1.421(4) . ?
O006 C01H 1.432(4) . ?
O006 C01R 1.407(4) . ?
O007 C019 1.344(3) . ?
O007 C02A 1.452(4) . ?
O008 C01A 1.200(6) . ?
N009 H009 0.8600 . ?
N009 C00J 1.365(3) . ?
N009 C00S 1.453(3) . ?
O00A C01M 1.412(5) . ?
O00A C022 1.407(4) . ?
O00B C01F 1.449(4) . ?
O00B C028 1.390(4) . ?
O00C C01S 1.423(4) . ?
O00C C01X 1.400(4) . ?
O00D C01Z 1.404(4) . ?
O00D C02B 1.406(5) . ?
O00E C01L 1.392(4) . ?
O00E C020 1.419(4) . ?
O00F C015 1.332(4) . ?
O00F C01Y 1.444(4) . ?
N00G H00G 0.8600 . ?
N00G C00Z 1.381(4) . ?
N00G C01E 1.470(4) . ?
N00G N1 0.590(16) . ?
O00H C021 1.445(5) . ?
O00H C02G 1.370(5) . ?
O00I C019 1.200(4) . ?
C00J C00K 1.407(3) . ?
C00J C00Q 1.406(3) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.392(3) . ?
C00L C00P 1.492(3) . ?
C00L C00T 1.387(3) . ?
C00M C00R 1.390(3) 2_676 ?
C00M C00S 1.507(3) . ?
C00M C00V 1.396(3) . ?
C00N C00Q 1.381(3) . ?
C00N C00T 1.399(3) . ?
C00N C01A 1.495(4) . ?
C00N C0AA 1.512(14) . ?
O00O C024 1.429(5) . ?
O00O C02C 1.388(5) . ?
C00Q H00Q 0.9300 . ?
C00R C00M 1.390(3) 2_676 ?
C00R H00R 0.9300 . ?
C00R C00V 1.384(3) . ?
C00S H00A 0.9700 . ?
C00S H00B 0.9700 . ?
C00T H00T 0.9300 . ?
O00U C01A 1.312(6) . ?
O00U C02E 1.453(4) . ?
C00V H00V 0.9300 . ?
O00W C015 1.196(4) . ?
C00X C00Y 1.403(3) . ?
C00X C011 1.387(4) . ?
C00X C019 1.484(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.392(4) . ?
C00Z C010 1.392(4) . ?
C00Z N1 1.419(12) . ?
C010 H010 0.9300 . ?
C010 C014 1.391(3) . ?
C011 H011 0.9300 . ?
C011 C014 1.402(4) . ?
C012 C01B 1.366(4) . ?
C012 C01E 1.517(3) . ?
C012 C01G 1.383(4) 2_765 ?
O013 C023 1.409(5) . ?
O013 C02I 1.395(5) . ?
C014 C015 1.480(4) . ?
C016 H7AA 0.9700 . ?
C016 H 0.9700 . ?
C016 C01K 1.486(4) . ?
C017 H01A 0.9700 . ?
C017 H01B 0.9700 . ?
C017 C018 1.506(4) . ?
C017 C01C 1.515(4) . ?
C018 H01C 0.9700 . ?
C018 H01D 0.9700 . ?
C01B H0BA 0.9300 . ?
C01B C01G 1.386(4) . ?
C01C H01E 0.9700 . ?
C01C H01F 0.9700 . ?
C01C C01U 1.517(4) . ?
C01D H01G 0.9700 . ?
C01D H01H 0.9700 . ?
C01D C01L 1.499(5) . ?
C01E HA 0.9700 . ?
C01E HB 0.9700 . ?
C01E H1BA 0.9700 . ?
C01E HC 0.9700 . ?
C01E N1 1.056(13) . ?
C01F H01 0.9700 . ?
C01F HD 0.9700 . ?
C01F C01R 1.457(5) . ?
C01G C012 1.384(4) 2_765 ?
C01G H2BA 0.9300 . ?
C01H H0AA 0.9700 . ?
C01H HE 0.9700 . ?
C01H C01T 1.489(5) . ?
C01I H1AA 0.9700 . ?
C01I HF 0.9700 . ?
C01I C01Q 1.499(5) . ?
C01J H01I 0.9700 . ?
C01J H01J 0.9700 . ?
C01J C01S 1.479(5) . ?
C01K H8AA 0.9600 . ?
C01K HG 0.9600 . ?
C01K HH 0.9600 . ?
C01L H01K 0.9700 . ?
C01L H01L 0.9700 . ?
C01M H01M 0.9700 . ?
C01M H01N 0.9700 . ?
C01M C01P 1.479(5) . ?
C01N H2AA 0.9700 . ?
C01N HI 0.9700 . ?
C01N C01Q 1.491(5) . ?
C01N C026 1.517(5) . ?
C01O H01O 0.9700 . ?
C01O H01P 0.9700 . ?
C01O C01V 1.505(4) . ?
C01O C01W 1.522(5) . ?
C01P H01Q 0.9700 . ?
C01P H01R 0.9700 . ?
C01Q H3AA 0.9700 . ?
C01Q HJ 0.9700 . ?
C01R H4AA 0.9700 . ?
C01R HK 0.9700 . ?
C01S H01S 0.9700 . ?
C01S H01T 0.9700 . ?
C01T H5AA 0.9700 . ?
C01T HL 0.9700 . ?
C01U H01U 0.9700 . ?
C01U H01V 0.9700 . ?
C01U C01V 1.518(5) . ?
C01V H01W 0.9700 . ?
C01V H01X 0.9700 . ?
C01W H01Y 0.9700 . ?
C01W HM 0.9700 . ?
C01W C01X 1.515(5) . ?
C01X H01Z 0.9700 . ?
C01X HN 0.9700 . ?
C01Y H3BA 0.9700 . ?
C01Y HO 0.9700 . ?
C01Y C02D 1.488(6) . ?
C01Z H6AA 0.9700 . ?
C01Z HP 0.9700 . ?
C01Z C023 1.439(6) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C020 C02C 1.502(6) . ?
C021 H02I 0.9700 . ?
C021 H02J 0.9700 . ?
C021 C028 1.455(6) . ?
C022 H02C 0.9700 . ?
C022 H02D 0.9700 . ?
C022 C024 1.482(7) . ?
C023 H02K 0.9700 . ?
C023 H02L 0.9700 . ?
C024 H02E 0.9700 . ?
C024 H02F 0.9700 . ?
C025 H02M 0.9700 . ?
C025 H02N 0.9700 . ?
C025 C026 1.519(5) . ?
C025 C027 1.509(5) . ?
C026 H02O 0.9700 . ?
C026 H02P 0.9700 . ?
C027 H02Q 0.9700 . ?
C027 H02R 0.9700 . ?
C027 C02F 1.514(6) . ?
C028 H02S 0.9700 . ?
C028 H02T 0.9700 . ?
C029 H02 0.9600 . ?
C029 HQ 0.9600 . ?
C029 HR 0.9600 . ?
C029 C02E 1.468(8) . ?
C02A H4BA 0.9700 . ?
C02A HS 0.9700 . ?
C02A C02H 1.471(6) . ?
C02B H02U 0.9700 . ?
C02B H02V 0.9700 . ?
C02B C02G 1.511(7) . ?
C02C H02G 0.9700 . ?
C02C H02H 0.9700 . ?
C02D H5BA 0.9600 . ?
C02D HT 0.9600 . ?
C02D HU 0.9600 . ?
C02E H9AA 0.9700 . ?
C02E HV 0.9700 . ?
C02F H02W 0.9700 . ?
C02F H02X 0.9700 . ?
C02F C02I 1.511(7) . ?
C02G H02Y 0.9700 . ?
C02G HW 0.9700 . ?
C02H H6BA 0.9600 . ?
C02H HX 0.9600 . ?
C02H HY 0.9600 . ?
C02I H02Z 0.9700 . ?
C02I HZ 0.9700 . ?
C0AA O0 1.225(15) . ?
C0AA O00V 1.319(13) . ?
O00V C1AA 1.421(11) . ?
C1AA H1AB 0.9700 . ?
C1AA H1AC 0.9700 . ?
C1AA C0 1.511(15) . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
N1 H1 0.8600 . ?

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
C00P O001 C016 116.21(18) . . ?
C018 O003 C01D 111.7(2) . . ?
C01T O004 C01I 110.9(2) . . ?
C01J O005 C01P 111.7(3) . . ?
C01R O006 C01H 111.6(2) . . ?
C019 O007 C02A 116.0(3) . . ?
C00J N009 H009 119.3 . . ?
C00J N009 C00S 121.36(18) . . ?
C00S N009 H009 119.3 . . ?
C022 O00A C01M 111.0(3) . . ?
C028 O00B C01F 112.7(3) . . ?
C01X O00C C01S 113.3(2) . . ?
C01Z O00D C02B 114.7(3) . . ?
C01L O00E C020 112.1(3) . . ?
C015 O00F C01Y 118.6(3) . . ?
C00Z N00G H00G 121.1 . . ?
C00Z N00G C01E 117.8(3) . . ?
C01E N00G H00G 121.1 . . ?
N1 N00G H00G 157.2 . . ?
N1 N00G C00Z 81.5(13) . . ?
N1 N00G C01E 36.5(13) . . ?
C02G O00H C021 114.3(3) . . ?
N009 C00J C00K 122.8(2) . . ?
N009 C00J C00Q 119.22(19) . . ?
C00Q C00J C00K 118.00(19) . . ?
C00J C00K H00K 119.8 . . ?
C00L C00K C00J 120.47(19) . . ?
C00L C00K H00K 119.8 . . ?
C00K C00L C00P 117.73(19) . . ?
C00T C00L C00K 121.26(19) . . ?
C00T C00L C00P 121.01(19) . . ?
C00R C00M C00S 120.7(2) 2_676 . ?
C00R C00M C00V 118.8(2) 2_676 . ?
C00V C00M C00S 120.5(2) . . ?
C00Q C00N C00T 121.3(2) . . ?
C00Q C00N C01A 115.4(3) . . ?
C00Q C00N C0AA 123.3(6) . . ?
C00T C00N C01A 123.3(3) . . ?
C00T C00N C0AA 114.3(6) . . ?
C02C O00O C024 115.3(3) . . ?
O001 C00P C00L 111.85(18) . . ?
O002 C00P O001 123.6(2) . . ?
O002 C00P C00L 124.6(2) . . ?
C00J C00Q H00Q 119.6 . . ?
C00N C00Q C00J 120.7(2) . . ?
C00N C00Q H00Q 119.6 . . ?
C00M C00R H00R 119.5 2_676 . ?
C00V C00R C00M 121.0(2) . 2_676 ?
C00V C00R H00R 119.5 . . ?
N009 C00S C00M 109.15(18) . . ?
N009 C00S H00A 109.9 . . ?
N009 C00S H00B 109.9 . . ?
C00M C00S H00A 109.9 . . ?
C00M C00S H00B 109.9 . . ?
H00A C00S H00B 108.3 . . ?
C00L C00T C00N 118.3(2) . . ?
C00L C00T H00T 120.9 . . ?
C00N C00T H00T 120.9 . . ?
C01A O00U C02E 114.4(3) . . ?
C00M C00V H00V 119.9 . . ?
C00R C00V C00M 120.2(2) . . ?
C00R C00V H00V 119.9 . . ?
C00Y C00X C019 117.1(2) . . ?
C011 C00X C00Y 120.4(3) . . ?
C011 C00X C019 122.4(2) . . ?
C00X C00Y H00Y 119.7 . . ?
C00Z C00Y C00X 120.7(2) . . ?
C00Z C00Y H00Y 119.7 . . ?
N00G C00Z C00Y 124.8(3) . . ?
N00G C00Z C010 116.2(3) . . ?
N00G C00Z N1 24.3(7) . . ?
C00Y C00Z C010 118.9(2) . . ?
C00Y C00Z N1 100.7(8) . . ?
C010 C00Z N1 140.4(8) . . ?
C00Z C010 H010 119.8 . . ?
C014 C010 C00Z 120.4(3) . . ?
C014 C010 H010 119.8 . . ?
C00X C011 H011 120.7 . . ?
C00X C011 C014 118.6(2) . . ?
C014 C011 H011 120.7 . . ?
C01B C012 C01E 120.6(2) . . ?
C01B C012 C01G 118.3(2) . 2_765 ?
C01G C012 C01E 121.0(2) 2_765 . ?
C02I O013 C023 110.1(3) . . ?
C010 C014 C011 120.9(3) . . ?
C010 C014 C015 119.9(3) . . ?
C011 C014 C015 119.1(2) . . ?
O00F C015 C014 112.2(2) . . ?
O00W C015 O00F 123.4(3) . . ?
O00W C015 C014 124.4(3) . . ?
O001 C016 H7AA 110.2 . . ?
O001 C016 H 110.2 . . ?
O001 C016 C01K 107.4(2) . . ?
H7AA C016 H 108.5 . . ?
C01K C016 H7AA 110.2 . . ?
C01K C016 H 110.2 . . ?
H01A C017 H01B 107.5 . . ?
C018 C017 H01A 108.5 . . ?
C018 C017 H01B 108.5 . . ?
C018 C017 C01C 115.3(2) . . ?
C01C C017 H01A 108.5 . . ?
C01C C017 H01B 108.5 . . ?
O003 C018 C017 109.9(2) . . ?
O003 C018 H01C 109.7 . . ?
O003 C018 H01D 109.7 . . ?
C017 C018 H01C 109.7 . . ?
C017 C018 H01D 109.7 . . ?
H01C C018 H01D 108.2 . . ?
O007 C019 C00X 113.0(2) . . ?
O00I C019 O007 122.9(3) . . ?
O00I C019 C00X 124.0(3) . . ?
O008 C01A C00N 125.8(6) . . ?
O008 C01A O00U 123.9(6) . . ?
O00U C01A C00N 110.2(4) . . ?
C012 C01B H0BA 119.4 . . ?
C012 C01B C01G 121.1(3) . . ?
C01G C01B H0BA 119.4 . . ?
C017 C01C H01E 109.2 . . ?
C017 C01C H01F 109.2 . . ?
C017 C01C C01U 112.1(3) . . ?
H01E C01C H01F 107.9 . . ?
C01U C01C H01E 109.2 . . ?
C01U C01C H01F 109.2 . . ?
O003 C01D H01G 109.6 . . ?
O003 C01D H01H 109.6 . . ?
O003 C01D C01L 110.1(2) . . ?
H01G C01D H01H 108.2 . . ?
C01L C01D H01G 109.6 . . ?
C01L C01D H01H 109.6 . . ?
N00G C01E C012 108.2(2) . . ?
N00G C01E HA 110.1 . . ?
N00G C01E HB 110.1 . . ?
N00G C01E H1BA 112.4 . . ?
N00G C01E HC 118.4 . . ?
C012 C01E HA 110.1 . . ?
C012 C01E HB 110.1 . . ?
C012 C01E H1BA 105.5 . . ?
C012 C01E HC 105.5 . . ?
HA C01E HB 108.4 . . ?
HA C01E H1BA 4.6 . . ?
HA C01E HC 104.5 . . ?
HB C01E H1BA 110.5 . . ?
HB C01E HC 8.3 . . ?
H1BA C01E HC 106.1 . . ?
N1 C01E N00G 19.4(9) . . ?
N1 C01E C012 127.3(9) . . ?
N1 C01E HA 102.0 . . ?
N1 C01E HB 97.3 . . ?
N1 C01E H1BA 105.5 . . ?
N1 C01E HC 105.5 . . ?
O00B C01F H01 109.6 . . ?
O00B C01F HD 109.6 . . ?
O00B C01F C01R 110.3(2) . . ?
H01 C01F HD 108.1 . . ?
C01R C01F H01 109.6 . . ?
C01R C01F HD 109.6 . . ?
C012 C01G C01B 120.4(3) 2_765 . ?
C012 C01G H2BA 119.8 2_765 . ?
C01B C01G H2BA 119.8 . . ?
O006 C01H H0AA 109.7 . . ?
O006 C01H HE 109.7 . . ?
O006 C01H C01T 109.8(2) . . ?
H0AA C01H HE 108.2 . . ?
C01T C01H H0AA 109.7 . . ?
C01T C01H HE 109.7 . . ?
O004 C01I H1AA 109.5 . . ?
O004 C01I HF 109.5 . . ?
O004 C01I C01Q 110.8(2) . . ?
H1AA C01I HF 108.1 . . ?
C01Q C01I H1AA 109.5 . . ?
C01Q C01I HF 109.5 . . ?
O005 C01J H01I 109.5 . . ?
O005 C01J H01J 109.5 . . ?
O005 C01J C01S 110.6(3) . . ?
H01I C01J H01J 108.1 . . ?
C01S C01J H01I 109.5 . . ?
C01S C01J H01J 109.5 . . ?
C016 C01K H8AA 109.5 . . ?
C016 C01K HG 109.5 . . ?
C016 C01K HH 109.5 . . ?
H8AA C01K HG 109.5 . . ?
H8AA C01K HH 109.5 . . ?
HG C01K HH 109.5 . . ?
O00E C01L C01D 110.8(3) . . ?
O00E C01L H01K 109.5 . . ?
O00E C01L H01L 109.5 . . ?
C01D C01L H01K 109.5 . . ?
C01D C01L H01L 109.5 . . ?
H01K C01L H01L 108.1 . . ?
O00A C01M H01M 109.2 . . ?
O00A C01M H01N 109.2 . . ?
O00A C01M C01P 112.1(2) . . ?
H01M C01M H01N 107.9 . . ?
C01P C01M H01M 109.2 . . ?
C01P C01M H01N 109.2 . . ?
H2AA C01N HI 107.7 . . ?
C01Q C01N H2AA 108.9 . . ?
C01Q C01N HI 108.9 . . ?
C01Q C01N C026 113.4(3) . . ?
C026 C01N H2AA 108.9 . . ?
C026 C01N HI 108.9 . . ?
H01O C01O H01P 107.7 . . ?
C01V C01O H01O 108.9 . . ?
C01V C01O H01P 108.9 . . ?
C01V C01O C01W 113.5(3) . . ?
C01W C01O H01O 108.9 . . ?
C01W C01O H01P 108.9 . . ?
O005 C01P C01M 111.4(3) . . ?
O005 C01P H01Q 109.3 . . ?
O005 C01P H01R 109.3 . . ?
C01M C01P H01Q 109.3 . . ?
C01M C01P H01R 109.3 . . ?
H01Q C01P H01R 108.0 . . ?
C01I C01Q H3AA 108.8 . . ?
C01I C01Q HJ 108.8 . . ?
C01N C01Q C01I 114.0(3) . . ?
C01N C01Q H3AA 108.8 . . ?
C01N C01Q HJ 108.8 . . ?
H3AA C01Q HJ 107.7 . . ?
O006 C01R C01F 109.6(3) . . ?
O006 C01R H4AA 109.7 . . ?
O006 C01R HK 109.7 . . ?
C01F C01R H4AA 109.7 . . ?
C01F C01R HK 109.7 . . ?
H4AA C01R HK 108.2 . . ?
O00C C01S C01J 109.0(2) . . ?
O00C C01S H01S 109.9 . . ?
O00C C01S H01T 109.9 . . ?
C01J C01S H01S 109.9 . . ?
C01J C01S H01T 109.9 . . ?
H01S C01S H01T 108.3 . . ?
O004 C01T C01H 109.8(2) . . ?
O004 C01T H5AA 109.7 . . ?
O004 C01T HL 109.7 . . ?
C01H C01T H5AA 109.7 . . ?
C01H C01T HL 109.7 . . ?
H5AA C01T HL 108.2 . . ?
C01C C01U H01U 108.5 . . ?
C01C C01U H01V 108.5 . . ?
C01C C01U C01V 114.9(3) . . ?
H01U C01U H01V 107.5 . . ?
C01V C01U H01U 108.5 . . ?
C01V C01U H01V 108.5 . . ?
C01O C01V C01U 114.3(3) . . ?
C01O C01V H01W 108.7 . . ?
C01O C01V H01X 108.7 . . ?
C01U C01V H01W 108.7 . . ?
C01U C01V H01X 108.7 . . ?
H01W C01V H01X 107.6 . . ?
C01O C01W H01Y 108.9 . . ?
C01O C01W HM 108.9 . . ?
H01Y C01W HM 107.8 . . ?
C01X C01W C01O 113.2(3) . . ?
C01X C01W H01Y 108.9 . . ?
C01X C01W HM 108.9 . . ?
O00C C01X C01W 109.1(3) . . ?
O00C C01X H01Z 109.9 . . ?
O00C C01X HN 109.9 . . ?
C01W C01X H01Z 109.9 . . ?
C01W C01X HN 109.9 . . ?
H01Z C01X HN 108.3 . . ?
O00F C01Y H3BA 110.5 . . ?
O00F C01Y HO 110.5 . . ?
O00F C01Y C02D 106.3(3) . . ?
H3BA C01Y HO 108.7 . . ?
C02D C01Y H3BA 110.5 . . ?
C02D C01Y HO 110.5 . . ?
O00D C01Z H6AA 109.9 . . ?
O00D C01Z HP 109.9 . . ?
O00D C01Z C023 108.7(3) . . ?
H6AA C01Z HP 108.3 . . ?
C023 C01Z H6AA 109.9 . . ?
C023 C01Z HP 109.9 . . ?
O00E C020 H02A 109.6 . . ?
O00E C020 H02B 109.6 . . ?
O00E C020 C02C 110.2(3) . . ?
H02A C020 H02B 108.1 . . ?
C02C C020 H02A 109.6 . . ?
C02C C020 H02B 109.6 . . ?
O00H C021 H02I 109.6 . . ?
O00H C021 H02J 109.6 . . ?
O00H C021 C028 110.3(3) . . ?
H02I C021 H02J 108.1 . . ?
C028 C021 H02I 109.6 . . ?
C028 C021 H02J 109.6 . . ?
O00A C022 H02C 109.4 . . ?
O00A C022 H02D 109.4 . . ?
O00A C022 C024 111.4(3) . . ?
H02C C022 H02D 108.0 . . ?
C024 C022 H02C 109.4 . . ?
C024 C022 H02D 109.4 . . ?
O013 C023 C01Z 110.7(3) . . ?
O013 C023 H02K 109.5 . . ?
O013 C023 H02L 109.5 . . ?
C01Z C023 H02K 109.5 . . ?
C01Z C023 H02L 109.5 . . ?
H02K C023 H02L 108.1 . . ?
O00O C024 C022 108.0(3) . . ?
O00O C024 H02E 110.1 . . ?
O00O C024 H02F 110.1 . . ?
C022 C024 H02E 110.1 . . ?
C022 C024 H02F 110.1 . . ?
H02E C024 H02F 108.4 . . ?
H02M C025 H02N 107.4 . . ?
C026 C025 H02M 108.4 . . ?
C026 C025 H02N 108.4 . . ?
C027 C025 H02M 108.4 . . ?
C027 C025 H02N 108.4 . . ?
C027 C025 C026 115.6(3) . . ?
C01N C026 C025 115.8(3) . . ?
C01N C026 H02O 108.3 . . ?
C01N C026 H02P 108.3 . . ?
C025 C026 H02O 108.3 . . ?
C025 C026 H02P 108.3 . . ?
H02O C026 H02P 107.4 . . ?
C025 C027 H02Q 109.6 . . ?
C025 C027 H02R 109.6 . . ?
C025 C027 C02F 110.5(3) . . ?
H02Q C027 H02R 108.1 . . ?
C02F C027 H02Q 109.6 . . ?
C02F C027 H02R 109.6 . . ?
O00B C028 C021 110.5(3) . . ?
O00B C028 H02S 109.6 . . ?
O00B C028 H02T 109.6 . . ?
C021 C028 H02S 109.6 . . ?
C021 C028 H02T 109.6 . . ?
H02S C028 H02T 108.1 . . ?
H02 C029 HQ 109.5 . . ?
H02 C029 HR 109.5 . . ?
HQ C029 HR 109.5 . . ?
C02E C029 H02 109.5 . . ?
C02E C029 HQ 109.5 . . ?
C02E C029 HR 109.5 . . ?
O007 C02A H4BA 110.0 . . ?
O007 C02A HS 110.0 . . ?
O007 C02A C02H 108.5(3) . . ?
H4BA C02A HS 108.4 . . ?
C02H C02A H4BA 110.0 . . ?
C02H C02A HS 110.0 . . ?
O00D C02B H02U 110.1 . . ?
O00D C02B H02V 110.1 . . ?
O00D C02B C02G 108.1(4) . . ?
H02U C02B H02V 108.4 . . ?
C02G C02B H02U 110.1 . . ?
C02G C02B H02V 110.1 . . ?
O00O C02C C020 108.1(3) . . ?
O00O C02C H02G 110.1 . . ?
O00O C02C H02H 110.1 . . ?
C020 C02C H02G 110.1 . . ?
C020 C02C H02H 110.1 . . ?
H02G C02C H02H 108.4 . . ?
C01Y C02D H5BA 109.5 . . ?
C01Y C02D HT 109.5 . . ?
C01Y C02D HU 109.5 . . ?
H5BA C02D HT 109.5 . . ?
H5BA C02D HU 109.5 . . ?
HT C02D HU 109.5 . . ?
O00U C02E C029 109.6(5) . . ?
O00U C02E H9AA 109.8 . . ?
O00U C02E HV 109.8 . . ?
C029 C02E H9AA 109.8 . . ?
C029 C02E HV 109.8 . . ?
H9AA C02E HV 108.2 . . ?
C027 C02F H02W 108.1 . . ?
C027 C02F H02X 108.1 . . ?
H02W C02F H02X 107.3 . . ?
C02I C02F C027 116.6(5) . . ?
C02I C02F H02W 108.1 . . ?
C02I C02F H02X 108.1 . . ?
O00H C02G C02B 110.6(4) . . ?
O00H C02G H02Y 109.5 . . ?
O00H C02G HW 109.5 . . ?
C02B C02G H02Y 109.5 . . ?
C02B C02G HW 109.5 . . ?
H02Y C02G HW 108.1 . . ?
C02A C02H H6BA 109.5 . . ?
C02A C02H HX 109.5 . . ?
C02A C02H HY 109.5 . . ?
H6BA C02H HX 109.5 . . ?
H6BA C02H HY 109.5 . . ?
HX C02H HY 109.5 . . ?
O013 C02I C02F 109.9(4) . . ?
O013 C02I H02Z 109.7 . . ?
O013 C02I HZ 109.7 . . ?
C02F C02I H02Z 109.7 . . ?
C02F C02I HZ 109.7 . . ?
H02Z C02I HZ 108.2 . . ?
O0 C0AA C00N 115.1(18) . . ?
O0 C0AA O00V 119.1(18) . . ?
O00V C0AA C00N 124.8(11) . . ?
C0AA O00V C1AA 121.7(10) . . ?
O00V C1AA H1AB 110.3 . . ?
O00V C1AA H1AC 110.3 . . ?
O00V C1AA C0 106.9(10) . . ?
H1AB C1AA H1AC 108.6 . . ?
C0 C1AA H1AB 110.3 . . ?
C0 C1AA H1AC 110.3 . . ?
C1AA C0 H0A 109.5 . . ?
C1AA C0 H0B 109.5 . . ?
C1AA C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
N00G N1 C00Z 74.3(13) . . ?
N00G N1 C01E 124(2) . . ?
N00G N1 H1 28.7 . . ?
C00Z N1 H1 99.5 . . ?
C01E N1 C00Z 161.0(16) . . ?
C01E N1 H1 99.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O003 C01D C01L O00E -98.4(3) . . . . ?
O004 C01I C01Q C01N -60.3(3) . . . . ?
O005 C01J C01S O00C -67.1(3) . . . . ?
O006 C01H C01T O004 -71.4(3) . . . . ?
N009 C00J C00K C00L 178.9(2) . . . . ?
N009 C00J C00Q C00N -179.0(2) . . . . ?
O00A C01M C01P O005 -71.0(3) . . . . ?
O00A C022 C024 O00O 73.1(4) . . . . ?
O00B C01F C01R O006 69.7(3) . . . . ?
O00D C01Z C023 O013 67.1(4) . . . . ?
O00D C02B C02G O00H -123.4(4) . . . . ?
O00E C020 C02C O00O 59.1(4) . . . . ?
N00G C00Z C010 C014 -177.7(2) . . . . ?
N00G C00Z N1 C01E -166(7) . . . . ?
N00G C01E N1 C00Z 164(8) . . . . ?
O00H C021 C028 O00B 70.1(4) . . . . ?
C00J N009 C00S C00M 179.6(2) . . . . ?
C00J C00K C00L C00P 178.4(2) . . . . ?
C00J C00K C00L C00T -0.5(3) . . . . ?
C00K C00J C00Q C00N 0.1(3) . . . . ?
C00K C00L C00P O001 -178.02(19) . . . . ?
C00K C00L C00P O002 2.5(4) . . . . ?
C00K C00L C00T C00N 1.3(3) . . . . ?
C00M C00R C00V C00M 0.9(4) 2_676 . . . ?
C00N C0AA O00V C1AA 170.3(17) . . . . ?
C00P O001 C016 C01K -171.2(2) . . . . ?
C00P C00L C00T C00N -177.7(2) . . . . ?
C00Q C00J C00K C00L -0.1(3) . . . . ?
C00Q C00N C00T C00L -1.3(4) . . . . ?
C00Q C00N C01A O008 14.8(10) . . . . ?
C00Q C00N C01A O00U -162.4(4) . . . . ?
C00Q C00N C0AA O0 -5(3) . . . . ?
C00Q C00N C0AA O00V 163.6(15) . . . . ?
C00R C00M C00S N009 114.5(2) 2_676 . . . ?
C00R C00M C00V C00R -0.9(4) 2_676 . . . ?
C00S N009 C00J C00K 10.2(3) . . . . ?
C00S N009 C00J C00Q -170.8(2) . . . . ?
C00S C00M C00V C00R 177.2(2) . . . . ?
C00T C00L C00P O001 0.9(3) . . . . ?
C00T C00L C00P O002 -178.5(2) . . . . ?
C00T C00N C00Q C00J 0.7(4) . . . . ?
C00T C00N C01A O008 -166.4(7) . . . . ?
C00T C00N C01A O00U 16.4(8) . . . . ?
C00T C00N C0AA O0 -172(2) . . . . ?
C00T C00N C0AA O00V -4(2) . . . . ?
C00V C00M C00S N009 -63.5(3) . . . . ?
C00X C00Y C00Z N00G 178.2(3) . . . . ?
C00X C00Y C00Z C010 0.4(3) . . . . ?
C00X C00Y C00Z N1 -179.1(7) . . . . ?
C00X C011 C014 C010 0.6(4) . . . . ?
C00X C011 C014 C015 179.6(2) . . . . ?
C00Y C00X C011 C014 0.2(4) . . . . ?
C00Y C00X C019 O007 -163.8(2) . . . . ?
C00Y C00X C019 O00I 15.5(4) . . . . ?
C00Y C00Z C010 C014 0.4(4) . . . . ?
C00Y C00Z N1 N00G -174.7(16) . . . . ?
C00Y C00Z N1 C01E 19(5) . . . . ?
C00Z N00G C01E C012 -177.5(2) . . . . ?
C00Z N00G C01E N1 -6(3) . . . . ?
C00Z N00G N1 C01E 175(3) . . . . ?
C00Z C010 C014 C011 -0.9(4) . . . . ?
C00Z C010 C014 C015 -179.9(2) . . . . ?
C010 C00Z N1 N00G 6(3) . . . . ?
C010 C00Z N1 C01E -160(4) . . . . ?
C010 C014 C015 O00F 3.9(4) . . . . ?
C010 C014 C015 O00W -175.5(3) . . . . ?
C011 C00X C00Y C00Z -0.7(4) . . . . ?
C011 C00X C019 O007 16.7(4) . . . . ?
C011 C00X C019 O00I -164.0(3) . . . . ?
C011 C014 C015 O00F -175.2(2) . . . . ?
C011 C014 C015 O00W 5.5(5) . . . . ?
C012 C01B C01G C012 4.8(6) . . . 2_765 ?
C012 C01E N1 N00G 10(4) . . . . ?
C012 C01E N1 C00Z 174(4) . . . . ?
C015 O00F C01Y C02D -170.9(3) . . . . ?
C016 O001 C00P O002 -1.2(4) . . . . ?
C016 O001 C00P C00L 179.3(2) . . . . ?
C017 C01C C01U C01V -178.9(3) . . . . ?
C018 O003 C01D C01L -178.3(2) . . . . ?
C018 C017 C01C C01U 175.8(2) . . . . ?
C019 O007 C02A C02H 170.8(4) . . . . ?
C019 C00X C00Y C00Z 179.8(2) . . . . ?
C019 C00X C011 C014 179.7(2) . . . . ?
C01A C00N C00Q C00J 179.5(4) . . . . ?
C01A C00N C00T C00L 180.0(4) . . . . ?
C01A O00U C02E C029 89.3(6) . . . . ?
C01B C012 C01E N00G 94.6(3) . . . . ?
C01B C012 C01E N1 91.0(13) . . . . ?
C01C C017 C018 O003 72.2(3) . . . . ?
C01C C01U C01V C01O -66.5(4) . . . . ?
C01D O003 C018 C017 172.1(2) . . . . ?
C01E N00G C00Z C00Y 9.9(4) . . . . ?
C01E N00G C00Z C010 -172.2(2) . . . . ?
C01E N00G C00Z N1 3.6(17) . . . . ?
C01E N00G N1 C00Z -175(3) . . . . ?
C01E C012 C01B C01G 177.0(3) . . . . ?
C01F O00B C028 C021 174.4(3) . . . . ?
C01G C012 C01B C01G -4.7(6) 2_765 . . . ?
C01G C012 C01E N00G -83.7(3) 2_765 . . . ?
C01G C012 C01E N1 -87.2(13) 2_765 . . . ?
C01H O006 C01R C01F 169.0(2) . . . . ?
C01I O004 C01T C01H 178.4(3) . . . . ?
C01J O005 C01P C01M -172.1(2) . . . . ?
C01L O00E C020 C02C 169.2(3) . . . . ?
C01M O00A C022 C024 -172.0(3) . . . . ?
C01O C01W C01X O00C 75.4(4) . . . . ?
C01P O005 C01J C01S 171.3(2) . . . . ?
C01Q C01N C026 C025 -61.4(4) . . . . ?
C01R O006 C01H C01T 172.4(2) . . . . ?
C01S O00C C01X C01W -174.4(3) . . . . ?
C01T O004 C01I C01Q 178.9(3) . . . . ?
C01V C01O C01W C01X -174.3(3) . . . . ?
C01W C01O C01V C01U -171.7(3) . . . . ?
C01X O00C C01S C01J -161.8(3) . . . . ?
C01Y O00F C015 O00W -5.4(5) . . . . ?
C01Y O00F C015 C014 175.2(3) . . . . ?
C01Z O00D C02B C02G 172.6(3) . . . . ?
C020 O00E C01L C01D 171.3(3) . . . . ?
C021 O00H C02G C02B 165.5(4) . . . . ?
C022 O00A C01M C01P -172.8(2) . . . . ?
C023 O013 C02I C02F 159.7(4) . . . . ?
C024 O00O C02C C020 -175.5(3) . . . . ?
C025 C027 C02F C02I 169.4(4) . . . . ?
C026 C01N C01Q C01I -159.2(3) . . . . ?
C026 C025 C027 C02F -173.8(3) . . . . ?
C027 C025 C026 C01N -68.1(5) . . . . ?
C027 C02F C02I O013 64.8(6) . . . . ?
C028 O00B C01F C01R 177.8(3) . . . . ?
C02A O007 C019 O00I 0.2(5) . . . . ?
C02A O007 C019 C00X 179.6(3) . . . . ?
C02B O00D C01Z C023 176.0(3) . . . . ?
C02C O00O C024 C022 167.4(3) . . . . ?
C02E O00U C01A O008 5.7(11) . . . . ?
C02E O00U C01A C00N -177.0(5) . . . . ?
C02G O00H C021 C028 -177.6(3) . . . . ?
C02I O013 C023 C01Z 169.7(4) . . . . ?
C0AA C00N C00Q C00J -166.4(11) . . . . ?
C0AA C00N C00T C00L 166.9(11) . . . . ?
C0AA O00V C1AA C0 159.8(16) . . . . ?
O0 C0AA O00V C1AA -22(4) . . . . ?
N1 N00G C00Z C00Y 6.3(19) . . . . ?
N1 N00G C00Z C010 -175.8(18) . . . . ?
N1 N00G C01E C012 -171(3) . . . . ?
N1 C00Z C010 C014 179.6(11) . . . . ?



_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.557
####################################################################### 
# 
# 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_b20123104a15251_0m
_database_code_depnum_ccdc_archive 'CCDC 2154985'
loop_
_audit_author_name
_audit_author_address
'Kelong ZHU'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2022-02-26 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.25(C100 H68 N8 O40 Zn8), 2(C18 H36 O6), C2 H8 N'
_chemical_formula_sum            'C63 H97 N3 O22 Zn2'
_chemical_formula_weight         1379.17
_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'
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'
Zn Zn -2.8023 0.5456 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   40.094(2)
_cell_length_b                   13.0784(10)
_cell_length_c                   18.2044(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.282(3)
_cell_angle_gamma                90
_cell_volume                     9010.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6525
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.950
_cell_measurement_theta_min      3.112
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.0400
_exptl_absorpt_correction_T_min  0.0022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47713
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        50.497
_diffrn_reflns_theta_max         50.497
_diffrn_reflns_theta_min         3.110
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2522
_reflns_number_total             7052
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     443
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.1083
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2765
_refine_ls_wR_factor_ref         0.3550
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C23
 1.52 with sigma of 0.02
 C35-C34
 2.5 with sigma of 0.02
 N2-C34 = N2-C35 = N3-C36 = N3-C37
 1.42 with sigma of 0.02
 C35-C34 = C36-C37
 2.5 with sigma of 0.04
 C33-C20 \\sim C20-C18 \\sim C33-C25 \\sim C25-C18
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C21 \\sim C20 \\sim C33 \\sim C29 \\sim C17 \\sim O10 \\sim C22: within 4A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C34 \\sim N2 \\sim C35 \\sim C31 \\sim C33 \\sim C29 \\sim C30 \\sim Zn1 \\sim
O11 \\sim C37 \\sim C25: within 2A with sigma of 0.015 and sigma for terminal
atoms of 0.015
4. Rigid body (RIGU) restrains
 O11, C31, C23, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.006
 O8, C13
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.009 and sigma for 1-3 distances of 0.015
 C17, C25, C33, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
5. Others
 Fixed Sof: C18(0.5) H18A(0.5) H18B(0.5) C19(0.5) H19A(0.5) H19B(0.5)
 H20C(0.5) H20D(0.5) H20A(0.5) H20B(0.5) C22(0.5) H22A(0.5) H22B(0.5) H24C(0.5)
 H24D(0.5) H24A(0.5) H24B(0.5) H25C(0.5) H25D(0.5) H25A(0.5) H25B(0.5)
 H26C(0.5) H26D(0.5) H26A(0.5) H26B(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) C38(0.5) H38A(0.5) H38B(0.5) N2(0.25) H2A(0.25) H2B(0.25)
 C34(0.25) H34A(0.25) H34B(0.25) H34C(0.25) C35(0.25) H35A(0.25) H35B(0.25)
 H35C(0.25) N3(0.25) H3A(0.25) H3B(0.25) C36(0.25) H36A(0.25) H36B(0.25)
 H36C(0.25) C37(0.25) H37A(0.25) H37B(0.25) H37C(0.25)
6.a Riding coordinates:
 N1(H1), N2(H2A,H2B), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), N3(H3A,H3B),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20C,H20D),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24C,H24D),
  C24(H24A,H24B), C25(H25C,H25D), C25(H25A,H25B), C26(H26C,H26D), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C32(H32A,H32B), C33(H33A,H33B), C38(H38A,H38B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C12(H12), C31(H31)
6.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47146(2) 0.39061(11) 0.80069(6) 0.1398(6) Uani 1 1 d . U . . .
O1 O 0.44610(12) 0.4692(5) 0.7113(3) 0.1379(17) Uani 1 1 d . U . . .
O2 O 0.45272(13) 0.5923(6) 0.3848(3) 0.160(2) Uani 1 1 d . U . . .
O3 O 0.48463(13) 0.4666(5) 0.6487(3) 0.155(2) Uani 1 1 d . U . . .
N1 N 0.34208(16) 0.6590(6) 0.5350(4) 0.142(2) Uani 1 1 d . U . . .
H1 H 0.3450 0.6838 0.5816 0.170 Uiso 1 1 d R . . . .
O4 O 0.40648(16) 0.6922(6) 0.3360(4) 0.165(2) Uani 1 1 d . U . . .
C1 C 0.45535(17) 0.4896(7) 0.6551(5) 0.129(2) Uani 1 1 d . U . . .
C2 C 0.43975(9) 0.5663(4) 0.5218(3) 0.132(2) Uani 1 1 d . U . . .
H2 H 0.4619 0.5440 0.5192 0.158 Uiso 1 1 calc R . . . .
C3 C 0.41599(11) 0.6164(4) 0.4587(2) 0.127(2) Uani 1 1 d G U . . .
C4 C 0.38360(10) 0.6490(4) 0.4625(3) 0.137(3) Uani 1 1 d G U . . .
H4 H 0.3674 0.6832 0.4194 0.165 Uiso 1 1 calc R . . . .
C5 C 0.37498(9) 0.6315(4) 0.5294(3) 0.131(2) Uani 1 1 d G U . . .
C6 C 0.39874(11) 0.5815(4) 0.5925(2) 0.128(2) Uani 1 1 d G U . . .
H6 H 0.3928 0.5696 0.6382 0.153 Uiso 1 1 calc R . . . .
C7 C 0.43112(10) 0.5489(4) 0.5887(2) 0.124(2) Uani 1 1 d G U . . .
C8 C 0.2828(2) 0.7346(8) 0.4905(5) 0.143(3) Uani 1 1 d . U . . .
C9 C 0.2725(2) 0.6750(8) 0.5412(5) 0.148(3) Uani 1 1 d . U . . .
H9 H 0.2876 0.6223 0.5696 0.178 Uiso 1 1 calc R . . . .
C10 C 0.4251(2) 0.6375(8) 0.3870(5) 0.141(3) Uani 1 1 d . U . . .
O5 O 0.2847(4) 0.6717(12) 0.2903(7) 0.249(4) Uani 1 1 d . U . . .
O6 O 0.3381(3) 0.5050(12) 0.6798(8) 0.247(5) Uani 1 1 d . U . . .
C11 C 0.3183(2) 0.7179(9) 0.4771(5) 0.159(3) Uani 1 1 d . U . . .
H11A H 0.3139 0.6838 0.4262 0.190 Uiso 1 1 calc R . . . .
H11B H 0.3292 0.7852 0.4747 0.190 Uiso 1 1 calc R . . . .
O7 O 0.3111(4) 0.8821(11) 0.3258(8) 0.241(4) Uani 1 1 d . U . . .
C12 C 0.2605(2) 0.8080(8) 0.4491(5) 0.153(3) Uani 1 1 d . U . . .
H12 H 0.2672 0.8484 0.4130 0.184 Uiso 1 1 calc R . . . .
C13 C 0.3427(6) 0.664(2) 0.7575(12) 0.300(9) Uani 1 1 d . U . . .
H13A H 0.3166 0.6680 0.7396 0.359 Uiso 1 1 calc R . . . .
H13B H 0.3521 0.6919 0.8111 0.359 Uiso 1 1 calc R . . . .
C14 C 0.3556(6) 0.549(3) 0.7549(15) 0.307(9) Uani 1 1 d . U . . .
H14A H 0.3815 0.5472 0.7660 0.369 Uiso 1 1 calc R . . . .
H14B H 0.3502 0.5077 0.7953 0.369 Uiso 1 1 calc R . . . .
C15 C 0.2822(6) 0.757(2) 0.2404(13) 0.275(8) Uani 1 1 d . U . . .
H15A H 0.2791 0.7339 0.1868 0.330 Uiso 1 1 calc R . . . .
H15B H 0.2617 0.8002 0.2390 0.330 Uiso 1 1 calc R . . . .
C16 C 0.3139(6) 0.8142(16) 0.2701(11) 0.239(6) Uani 1 1 d . U . . .
H16A H 0.3339 0.7671 0.2934 0.287 Uiso 1 1 calc R . . . .
H16B H 0.3184 0.8520 0.2273 0.287 Uiso 1 1 calc R . . . .
C17 C 0.3419(7) 0.9361(17) 0.3584(12) 0.275(6) Uani 1 1 d . U . . .
H17A H 0.3502 0.9638 0.3169 0.330 Uiso 1 1 calc R . . . .
H17B H 0.3604 0.8903 0.3916 0.330 Uiso 1 1 calc R . . . .
C18 C 0.3283(6) 0.988(2) 0.4681(12) 0.206(8) Uani 0.5 1 d D U . A 1
H18A H 0.3073 0.9433 0.4502 0.247 Uiso 0.5 1 calc R . . A 1
H18B H 0.3483 0.9446 0.4989 0.247 Uiso 0.5 1 calc R . . A 1
O8 O 0.3552(3) 0.7143(12) 0.7111(6) 0.254(5) Uani 1 1 d . U . . .
O9 O 0.3280(6) 0.3834(15) 0.5444(13) 0.358(9) Uani 1 1 d . U . . .
C19 C 0.2679(11) 0.403(3) 0.423(2) 0.234(11) Uani 0.5 1 d . U . B 1
H19A H 0.2490 0.3574 0.3910 0.281 Uiso 0.5 1 calc R . . B 1
H19B H 0.2577 0.4433 0.4568 0.281 Uiso 0.5 1 calc R . . B 1
C20 C 0.3225(8) 1.055(2) 0.5163(15) 0.312(6) Uani 1 1 d D U . . .
H20C H 0.3032 1.1007 0.4853 0.375 Uiso 0.5 1 calc R . . A 1
H20D H 0.3439 1.0981 0.5364 0.375 Uiso 0.5 1 calc R . . A 1
H20A H 0.3001 1.0765 0.4763 0.375 Uiso 0.5 1 calc R . . A -1
H20B H 0.3367 1.1182 0.5331 0.375 Uiso 0.5 1 calc R . . A -1
C21 C 0.3137(7) 1.0219(19) 0.5797(14) 0.308(7) Uani 1 1 d . U . . .
H21A H 0.2973 0.9632 0.5643 0.369 Uiso 1 1 calc R . . . .
H21B H 0.3017 1.0775 0.5981 0.369 Uiso 1 1 calc R . . . .
C22 C 0.2472(13) 0.547(3) 0.329(2) 0.265(10) Uani 0.5 1 d . U . B 1
H22A H 0.2427 0.5929 0.3672 0.318 Uiso 0.5 1 calc R . . B 1
H22B H 0.2258 0.5046 0.3048 0.318 Uiso 0.5 1 calc R . . B 1
C23 C 0.3495(6) 0.4065(17) 0.6778(14) 0.286(8) Uani 1 1 d D U . . .
H23A H 0.3534 0.3706 0.7279 0.343 Uiso 1 1 calc R . . . .
H23B H 0.3712 0.4034 0.6634 0.343 Uiso 1 1 calc R . . . .
C24 C 0.2554(5) 0.6107(17) 0.2642(14) 0.269(8) Uani 1 1 d . U . . .
H24C H 0.2585 0.5632 0.2246 0.323 Uiso 0.5 1 calc R . . B 1
H24D H 0.2347 0.6543 0.2382 0.323 Uiso 0.5 1 calc R . . B 1
H24A H 0.2440 0.6152 0.2071 0.323 Uiso 0.5 1 calc R . . B -1
H24B H 0.2379 0.6263 0.2904 0.323 Uiso 0.5 1 calc R . . B -1
C25 C 0.3356(7) 1.0181(19) 0.4042(13) 0.292(6) Uani 1 1 d D U . . .
H25C H 0.3567 1.0627 0.4206 0.350 Uiso 0.5 1 calc R . . A 1
H25D H 0.3155 1.0594 0.3712 0.350 Uiso 0.5 1 calc R . . A 1
H25A H 0.3517 1.0749 0.4031 0.350 Uiso 0.5 1 calc R . . A -1
H25B H 0.3112 1.0428 0.3786 0.350 Uiso 0.5 1 calc R . . A -1
C26 C 0.2978(8) 0.334(2) 0.477(2) 0.333(11) Uani 1 1 d . U . . .
H26C H 0.2864 0.2823 0.5008 0.400 Uiso 0.5 1 calc R . . B 1
H26D H 0.3088 0.2973 0.4438 0.400 Uiso 0.5 1 calc R . . B 1
H26A H 0.3015 0.2596 0.4760 0.400 Uiso 0.5 1 calc R . . B -1
H26B H 0.2748 0.3468 0.4848 0.400 Uiso 0.5 1 calc R . . B -1
O10 O 0.2779(5) 0.4787(14) 0.3679(11) 0.306(6) Uani 1 1 d . U . . .
C27 C 0.3433(6) 0.818(2) 0.7081(11) 0.285(8) Uani 1 1 d . U . . .
H27A H 0.3517 0.8470 0.7613 0.341 Uiso 1 1 calc R . . . .
H27B H 0.3171 0.8185 0.6900 0.341 Uiso 1 1 calc R . . . .
C28 C 0.3177(7) 0.365(2) 0.6142(15) 0.338(11) Uani 1 1 d D U . . .
H28A H 0.3140 0.2919 0.6216 0.406 Uiso 1 1 calc R . . . .
H28B H 0.2960 0.4036 0.6114 0.406 Uiso 1 1 calc R . . . .
C29 C 0.3463(6) 0.9905(17) 0.6436(12) 0.281(6) Uani 1 1 d . U . . .
H29A H 0.3662 1.0306 0.6375 0.337 Uiso 1 1 calc R . . . .
H29B H 0.3435 1.0123 0.6933 0.337 Uiso 1 1 calc R . . . .
C30 C 0.3567(7) 0.8884(19) 0.6519(15) 0.308(8) Uani 1 1 d . U . . .
H30A H 0.3829 0.8866 0.6708 0.370 Uiso 1 1 calc R . . . .
H30B H 0.3487 0.8569 0.5995 0.370 Uiso 1 1 calc R . . . .
O11 O 0.4828(3) 0.2612(7) 0.7874(5) 0.221(3) Uani 1 1 d . U . . .
C31 C 0.5000 0.2267(17) 0.7500 0.231(5) Uani 1 2 d S TU P . .
H31 H 0.5000 0.1541 0.7500 0.278 Uiso 1 2 calc RS T P . .
C32 C 0.2742(8) 0.502(3) 0.291(2) 0.248(11) Uani 0.5 1 d . U . B -1
H32A H 0.2600 0.4476 0.2563 0.298 Uiso 0.5 1 calc R . . B -1
H32B H 0.2978 0.5025 0.2845 0.298 Uiso 0.5 1 calc R . . B -1
C33 C 0.3396(15) 0.998(3) 0.4800(18) 0.287(6) Uani 0.5 1 d D U . A -1
H33A H 0.3324 0.9260 0.4830 0.344 Uiso 0.5 1 calc R . . A -1
H33B H 0.3651 1.0024 0.5100 0.344 Uiso 0.5 1 calc R . . A -1
C38 C 0.2984(18) 0.383(4) 0.402(4) 0.314(19) Uani 0.5 1 d . U . B -1
H38A H 0.3235 0.3983 0.4086 0.377 Uiso 0.5 1 calc R . . B -1
H38B H 0.2907 0.3301 0.3610 0.377 Uiso 0.5 1 calc R . . B -1
N2 N 0.4703(7) 0.322(2) 0.465(2) 0.183(11) Uani 0.25 1 d D U . C 1
H2A H 0.4709 0.3902 0.4555 0.220 Uiso 0.25 1 d R . . C 1
H2B H 0.4905 0.3056 0.5040 0.220 Uiso 0.25 1 d R . . C 1
C34 C 0.4663(12) 0.299(3) 0.386(2) 0.218(13) Uani 0.25 1 d D U . C 1
H34A H 0.4886 0.3030 0.3747 0.327 Uiso 0.25 1 d R . . C 1
H34B H 0.4473 0.3297 0.3429 0.327 Uiso 0.25 1 d R . . C 1
H34C H 0.4606 0.2269 0.3914 0.327 Uiso 0.25 1 d R . . C 1
C35 C 0.4418(10) 0.297(3) 0.494(3) 0.192(12) Uani 0.25 1 d D U . C 1
H35A H 0.4474 0.2379 0.5293 0.288 Uiso 0.25 1 d R . . C 1
H35B H 0.4206 0.2818 0.4496 0.288 Uiso 0.25 1 d R . . C 1
H35C H 0.4376 0.3569 0.5218 0.288 Uiso 0.25 1 d R . . C 1
N3 N 0.4433(8) 0.274(3) 0.4437(19) 0.186(14) Uani 0.25 1 d D U . C -1
H3A H 0.4618 0.2662 0.4888 0.223 Uiso 0.25 1 d R . . C -1
H3B H 0.4502 0.3114 0.4090 0.223 Uiso 0.25 1 d R . . C -1
C36 C 0.4354(19) 0.178(3) 0.399(2) 0.30(3) Uani 0.25 1 d D U . C -1
H36A H 0.4489 0.1207 0.4290 0.443 Uiso 0.25 1 d R . . C -1
H36B H 0.4349 0.1740 0.3452 0.443 Uiso 0.25 1 d R . . C -1
H36C H 0.4112 0.1762 0.4007 0.443 Uiso 0.25 1 d R . . C -1
C37 C 0.4127(10) 0.314(3) 0.458(3) 0.205(13) Uani 0.25 1 d D U . C -1
H37A H 0.4179 0.3400 0.5114 0.308 Uiso 0.25 1 d R . . C -1
H37B H 0.3951 0.2597 0.4485 0.308 Uiso 0.25 1 d R . . C -1
H37C H 0.4036 0.3701 0.4211 0.308 Uiso 0.25 1 d R . . C -1


_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
Zn1 O1 1.910(6) . ?
Zn1 O2 1.928(5) 6_566 ?
Zn1 O3 1.966(5) 2_656 ?
Zn1 O11 1.789(10) . ?
O1 C1 1.226(8) . ?
O2 Zn1 1.928(5) 6_565 ?
O2 C10 1.268(9) . ?
O3 Zn1 1.966(5) 2_656 ?
O3 C1 1.254(8) . ?
N1 H1 0.8794 . ?
N1 C5 1.403(6) . ?
N1 C11 1.396(10) . ?
O4 C10 1.213(10) . ?
C1 C7 1.494(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 C10 1.494(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C8 C9 1.370(12) . ?
C8 C11 1.540(10) . ?
C8 C12 1.357(12) . ?
C9 H9 0.9500 . ?
C9 C12 1.407(11) 7_566 ?
O5 C15 1.42(2) . ?
O5 C24 1.37(2) . ?
O6 C14 1.43(3) . ?
O6 C23 1.37(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O7 C16 1.380(19) . ?
O7 C17 1.38(2) . ?
C12 C9 1.407(11) 7_566 ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.60(3) . ?
C13 O8 1.30(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.42(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C25 1.43(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C20 1.32(2) . ?
C18 C25 1.35(2) . ?
O8 C27 1.43(2) . ?
O9 C26 1.55(3) . ?
O9 C28 1.48(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C26 1.56(4) . ?
C19 O10 1.56(4) . ?
C19 C38 1.43(7) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.38(3) . ?
C20 C33 1.33(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C29 1.49(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C24 1.56(4) . ?
C22 O10 1.49(4) . ?
C22 C32 1.58(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C28 1.509(17) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C32 1.61(4) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C33 1.36(2) . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C38 1.53(6) . ?
O10 C32 1.40(4) . ?
O10 C38 1.51(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C30 1.60(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.39(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O11 C31 1.207(11) . ?
C31 O11 1.207(11) 2_656 ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
N2 H2A 0.9101 . ?
N2 H2B 0.9095 . ?
N2 C34 1.432(19) . ?
N2 C35 1.443(18) . ?
N2 N3 1.20(4) . ?
C34 H34A 0.9796 . ?
C34 H34B 0.9801 . ?
C34 H34C 0.9805 . ?
C34 N3 1.64(5) . ?
C35 H35A 0.9798 . ?
C35 H35B 0.9805 . ?
C35 H35C 0.9795 . ?
C35 N3 0.98(4) . ?
C35 C37 1.16(6) . ?
N3 H3A 0.9109 . ?
N3 H3B 0.9109 . ?
N3 C36 1.46(2) . ?
N3 C37 1.439(19) . ?
C36 H36A 0.9798 . ?
C36 H36B 0.9795 . ?
C36 H36C 0.9797 . ?
C37 H37A 0.9797 . ?
C37 H37B 0.9794 . ?
C37 H37C 0.9802 . ?

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
O1 Zn1 O2 112.1(2) . 6_566 ?
O1 Zn1 O3 105.7(3) . 2_656 ?
O2 Zn1 O3 95.3(2) 6_566 2_656 ?
O11 Zn1 O1 118.8(4) . . ?
O11 Zn1 O2 113.5(4) . 6_566 ?
O11 Zn1 O3 108.3(4) . 2_656 ?
C1 O1 Zn1 127.2(5) . . ?
C10 O2 Zn1 123.0(6) . 6_565 ?
C1 O3 Zn1 142.9(6) . 2_656 ?
C5 N1 H1 109.5 . . ?
C11 N1 H1 111.4 . . ?
C11 N1 C5 120.6(6) . . ?
O1 C1 O3 125.2(7) . . ?
O1 C1 C7 119.5(6) . . ?
O3 C1 C7 115.3(7) . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C7 120.0 . . ?
C7 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C10 120.7(4) . . ?
C4 C3 C10 119.3(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 N1 122.3(4) . . ?
C4 C5 C6 120.0 . . ?
C6 C5 N1 117.7(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C1 120.7(4) . . ?
C6 C7 C1 119.2(4) . . ?
C6 C7 C2 120.0 . . ?
C9 C8 C11 121.7(8) . . ?
C12 C8 C9 119.1(7) . . ?
C12 C8 C11 119.2(8) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C12 119.8(8) . 7_566 ?
C12 C9 H9 120.1 7_566 . ?
O2 C10 C3 114.2(8) . . ?
O4 C10 O2 125.0(9) . . ?
O4 C10 C3 120.8(7) . . ?
C24 O5 C15 111.5(17) . . ?
C23 O6 C14 109.7(18) . . ?
N1 C11 C8 113.3(7) . . ?
N1 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C8 C11 H11A 108.9 . . ?
C8 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C17 O7 C16 111.6(19) . . ?
C8 C12 C9 121.1(8) . 7_566 ?
C8 C12 H12 119.5 . . ?
C9 C12 H12 119.5 7_566 . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
O8 C13 H13A 110.7 . . ?
O8 C13 H13B 110.7 . . ?
O8 C13 C14 105.1(19) . . ?
O6 C14 C13 110(2) . . ?
O6 C14 H14A 109.6 . . ?
O6 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
O5 C15 H15A 110.2 . . ?
O5 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 O5 107.7(18) . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
O7 C16 C15 110(2) . . ?
O7 C16 H16A 109.7 . . ?
O7 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O7 C17 H17A 109.8 . . ?
O7 C17 H17B 109.8 . . ?
O7 C17 C25 109(2) . . ?
H17A C17 H17B 108.3 . . ?
C25 C17 H17A 109.8 . . ?
C25 C17 H17B 109.8 . . ?
H18A C18 H18B 106.8 . . ?
C20 C18 H18A 107.0 . . ?
C20 C18 H18B 107.0 . . ?
C20 C18 C25 121(3) . . ?
C25 C18 H18A 107.0 . . ?
C25 C18 H18B 107.0 . . ?
C13 O8 C27 107.9(18) . . ?
C28 O9 C26 104(2) . . ?
H19A C19 H19B 107.2 . . ?
C26 C19 H19A 107.9 . . ?
C26 C19 H19B 107.9 . . ?
O10 C19 H19A 107.9 . . ?
O10 C19 H19B 107.9 . . ?
O10 C19 C26 118(3) . . ?
C38 C19 H19A 106.6 . . ?
C38 C19 H19B 146.3 . . ?
C38 C19 C26 61(3) . . ?
C38 C19 O10 60(3) . . ?
C18 C20 H20C 107.4 . . ?
C18 C20 H20D 107.4 . . ?
C18 C20 H20A 90.9 . . ?
C18 C20 H20B 123.3 . . ?
C18 C20 C21 120(3) . . ?
C18 C20 C33 20(3) . . ?
H20C C20 H20D 106.9 . . ?
H20C C20 H20A 20.9 . . ?
H20C C20 H20B 86.5 . . ?
H20D C20 H20A 125.5 . . ?
H20D C20 H20B 22.3 . . ?
H20A C20 H20B 106.5 . . ?
C21 C20 H20C 107.4 . . ?
C21 C20 H20D 107.4 . . ?
C21 C20 H20A 106.5 . . ?
C21 C20 H20B 106.5 . . ?
C33 C20 H20C 119.3 . . ?
C33 C20 H20D 88.5 . . ?
C33 C20 H20A 106.5 . . ?
C33 C20 H20B 106.5 . . ?
C33 C20 C21 123(3) . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C20 C21 C29 110(3) . . ?
H21A C21 H21B 108.2 . . ?
C29 C21 H21A 109.7 . . ?
C29 C21 H21B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C22 H22A 109.8 . . ?
C24 C22 H22B 109.8 . . ?
C24 C22 C32 62(2) . . ?
O10 C22 H22A 109.8 . . ?
O10 C22 H22B 109.8 . . ?
O10 C22 C24 110(3) . . ?
O10 C22 C32 54(2) . . ?
C32 C22 H22A 148.5 . . ?
C32 C22 H22B 103.0 . . ?
O6 C23 H23A 112.0 . . ?
O6 C23 H23B 112.0 . . ?
O6 C23 C28 98.6(19) . . ?
H23A C23 H23B 109.7 . . ?
C28 C23 H23A 112.0 . . ?
C28 C23 H23B 112.0 . . ?
O5 C24 C22 115(2) . . ?
O5 C24 H24C 108.5 . . ?
O5 C24 H24D 108.5 . . ?
O5 C24 H24A 112.1 . . ?
O5 C24 H24B 112.1 . . ?
O5 C24 C32 98.5(17) . . ?
C22 C24 H24C 108.5 . . ?
C22 C24 H24D 108.5 . . ?
C22 C24 H24A 132.9 . . ?
C22 C24 H24B 52.6 . . ?
C22 C24 C32 60(2) . . ?
H24C C24 H24D 107.5 . . ?
H24C C24 H24A 53.0 . . ?
H24C C24 H24B 139.4 . . ?
H24D C24 H24A 55.9 . . ?
H24D C24 H24B 59.7 . . ?
H24A C24 H24B 109.7 . . ?
C32 C24 H24C 60.2 . . ?
C32 C24 H24D 152.9 . . ?
C32 C24 H24A 112.1 . . ?
C32 C24 H24B 112.1 . . ?
C17 C25 H25C 108.6 . . ?
C17 C25 H25D 108.6 . . ?
C17 C25 H25A 107.9 . . ?
C17 C25 H25B 107.9 . . ?
C18 C25 C17 114(2) . . ?
C18 C25 H25C 108.6 . . ?
C18 C25 H25D 108.6 . . ?
C18 C25 H25A 124.5 . . ?
C18 C25 H25B 92.3 . . ?
C18 C25 C33 19(3) . . ?
H25C C25 H25D 107.6 . . ?
H25C C25 H25A 20.5 . . ?
H25C C25 H25B 124.3 . . ?
H25D C25 H25A 89.0 . . ?
H25D C25 H25B 19.4 . . ?
H25A C25 H25B 107.2 . . ?
C33 C25 C17 117(3) . . ?
C33 C25 H25C 90.4 . . ?
C33 C25 H25D 121.4 . . ?
C33 C25 H25A 107.9 . . ?
C33 C25 H25B 107.9 . . ?
O9 C26 C19 120(2) . . ?
O9 C26 H26C 107.4 . . ?
O9 C26 H26D 107.4 . . ?
O9 C26 H26A 110.3 . . ?
O9 C26 H26B 110.3 . . ?
C19 C26 H26C 107.4 . . ?
C19 C26 H26D 107.4 . . ?
C19 C26 H26A 129.9 . . ?
C19 C26 H26B 55.5 . . ?
H26C C26 H26D 106.9 . . ?
H26C C26 H26A 54.9 . . ?
H26C C26 H26B 58.1 . . ?
H26D C26 H26A 53.3 . . ?
H26D C26 H26B 142.2 . . ?
H26A C26 H26B 108.5 . . ?
C38 C26 O9 107(3) . . ?
C38 C26 C19 55(3) . . ?
C38 C26 H26C 145.4 . . ?
C38 C26 H26D 60.4 . . ?
C38 C26 H26A 110.3 . . ?
C38 C26 H26B 110.3 . . ?
C22 O10 C19 110(3) . . ?
C22 O10 C38 160(3) . . ?
C32 O10 C19 146(2) . . ?
C32 O10 C22 66(2) . . ?
C32 O10 C38 117(3) . . ?
C38 O10 C19 55(3) . . ?
O8 C27 H27A 109.0 . . ?
O8 C27 H27B 109.0 . . ?
O8 C27 C30 113.0(19) . . ?
H27A C27 H27B 107.8 . . ?
C30 C27 H27A 109.0 . . ?
C30 C27 H27B 109.0 . . ?
O9 C28 C23 101(2) . . ?
O9 C28 H28A 111.5 . . ?
O9 C28 H28B 111.5 . . ?
C23 C28 H28A 111.5 . . ?
C23 C28 H28B 111.5 . . ?
H28A C28 H28B 109.3 . . ?
C21 C29 H29A 107.3 . . ?
C21 C29 H29B 107.3 . . ?
H29A C29 H29B 106.9 . . ?
C30 C29 C21 120(2) . . ?
C30 C29 H29A 107.3 . . ?
C30 C29 H29B 107.3 . . ?
C27 C30 H30A 107.8 . . ?
C27 C30 H30B 107.8 . . ?
C29 C30 C27 118(2) . . ?
C29 C30 H30A 107.8 . . ?
C29 C30 H30B 107.8 . . ?
H30A C30 H30B 107.1 . . ?
C31 O11 Zn1 130.4(13) . . ?
O11 C31 O11 136(2) 2_656 . ?
O11 C31 H31 112.0 2_656 . ?
O11 C31 H31 112.0 . . ?
C22 C32 C24 59(2) . . ?
C22 C32 H32A 102.0 . . ?
C22 C32 H32B 150.1 . . ?
C24 C32 H32A 109.2 . . ?
C24 C32 H32B 109.2 . . ?
O10 C32 C22 60(2) . . ?
O10 C32 C24 112(3) . . ?
O10 C32 H32A 109.2 . . ?
O10 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C20 C33 C25 119(3) . . ?
C20 C33 H33A 107.5 . . ?
C20 C33 H33B 107.5 . . ?
C25 C33 H33A 107.5 . . ?
C25 C33 H33B 107.5 . . ?
H33A C33 H33B 107.0 . . ?
C19 C38 C26 64(3) . . ?
C19 C38 O10 64(3) . . ?
C19 C38 H38A 149.0 . . ?
C19 C38 H38B 104.5 . . ?
C26 C38 H38A 106.5 . . ?
C26 C38 H38B 106.5 . . ?
O10 C38 C26 123(5) . . ?
O10 C38 H38A 106.5 . . ?
O10 C38 H38B 106.5 . . ?
H38A C38 H38B 106.5 . . ?
H2A N2 H2B 107.9 . . ?
C34 N2 H2A 91.0 . . ?
C34 N2 H2B 120.6 . . ?
C34 N2 C35 118.8(19) . . ?
C35 N2 H2A 111.6 . . ?
C35 N2 H2B 105.6 . . ?
N3 N2 H2A 122.1 . . ?
N3 N2 H2B 127.2 . . ?
N3 N2 C34 77(2) . . ?
N3 N2 C35 43(2) . . ?
N2 C34 H34A 113.0 . . ?
N2 C34 H34B 120.9 . . ?
N2 C34 H34C 92.9 . . ?
N2 C34 N3 45.2(15) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C34 H34A 152.2 . . ?
N3 C34 H34B 98.1 . . ?
N3 C34 H34C 62.9 . . ?
N2 C35 H35A 112.5 . . ?
N2 C35 H35B 108.5 . . ?
N2 C35 H35C 107.3 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C35 N2 55(2) . . ?
N3 C35 H35A 107.5 . . ?
N3 C35 H35B 58.3 . . ?
N3 C35 H35C 143.0 . . ?
N3 C35 C37 84(4) . . ?
C37 C35 N2 121(4) . . ?
C37 C35 H35A 119.7 . . ?
C37 C35 H35B 30.2 . . ?
C37 C35 H35C 79.3 . . ?
N2 N3 C34 58(2) . . ?
N2 N3 H3A 52.4 . . ?
N2 N3 H3B 59.8 . . ?
N2 N3 C36 130(4) . . ?
N2 N3 C37 119(3) . . ?
C34 N3 H3A 98.1 . . ?
C34 N3 H3B 24.3 . . ?
C35 N3 N2 82(3) . . ?
C35 N3 C34 139(4) . . ?
C35 N3 H3A 58.3 . . ?
C35 N3 H3B 127.4 . . ?
C35 N3 C36 135(5) . . ?
C35 N3 C37 53(3) . . ?
H3A N3 H3B 110.2 . . ?
C36 N3 C34 83(4) . . ?
C36 N3 H3A 111.6 . . ?
C36 N3 H3B 97.9 . . ?
C37 N3 C34 138(4) . . ?
C37 N3 H3A 111.1 . . ?
C37 N3 H3B 113.6 . . ?
C37 N3 C36 112(3) . . ?
N3 C36 H36A 111.8 . . ?
N3 C36 H36B 122.2 . . ?
N3 C36 H36C 92.8 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 N3 43(2) . . ?
C35 C37 H37A 70.7 . . ?
C35 C37 H37B 119.5 . . ?
C35 C37 H37C 127.9 . . ?
N3 C37 H37A 113.3 . . ?
N3 C37 H37B 107.9 . . ?
N3 C37 H37C 107.1 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O3 -4.3(12) . . . . ?
Zn1 O1 C1 C7 177.4(5) . . . . ?
Zn1 O2 C10 O4 3.5(13) 6_565 . . . ?
Zn1 O2 C10 C3 -177.9(5) 6_565 . . . ?
Zn1 O3 C1 O1 5.9(16) 2_656 . . . ?
Zn1 O3 C1 C7 -175.8(6) 2_656 . . . ?
Zn1 O11 C31 O11 5.0(6) . . . 2_656 ?
O1 Zn1 O11 C31 58.5(10) . . . . ?
O1 C1 C7 C2 -175.0(6) . . . . ?
O1 C1 C7 C6 1.2(9) . . . . ?
O2 Zn1 O11 C31 -166.4(8) 6_566 . . . ?
O3 Zn1 O11 C31 -61.9(10) 2_656 . . . ?
O3 C1 C7 C2 6.6(9) . . . . ?
O3 C1 C7 C6 -177.2(6) . . . . ?
N1 C5 C6 C7 177.3(6) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C10 O2 10.7(10) . . . . ?
C2 C3 C10 O4 -170.6(7) . . . . ?
C3 C2 C7 C1 176.2(6) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 N1 -177.2(6) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C10 O2 -170.4(6) . . . . ?
C4 C3 C10 O4 8.3(11) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 N1 C11 C8 176.3(7) . . . . ?
C5 C6 C7 C1 -176.3(6) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C3 C10 178.8(6) . . . . ?
C9 C8 C11 N1 -16.8(14) . . . . ?
C9 C8 C12 C9 1.5(16) . . . 7_566 ?
C10 C3 C4 C5 -178.9(6) . . . . ?
O5 C15 C16 O7 -86(2) . . . . ?
O5 C24 C32 C22 114(3) . . . . ?
O5 C24 C32 O10 86(2) . . . . ?
O6 C23 C28 O9 92(2) . . . . ?
C11 N1 C5 C4 -8.9(10) . . . . ?
C11 N1 C5 C6 173.8(7) . . . . ?
C11 C8 C9 C12 -179.1(9) . . . 7_566 ?
C11 C8 C12 C9 179.2(9) . . . 7_566 ?
O7 C17 C25 C18 67(3) . . . . ?
O7 C17 C25 C33 88(4) . . . . ?
C12 C8 C9 C12 -1.4(16) . . . 7_566 ?
C12 C8 C11 N1 165.5(9) . . . . ?
C13 O8 C27 C30 -179.5(19) . . . . ?
C14 O6 C23 C28 155.3(17) . . . . ?
C14 C13 O8 C27 177.4(16) . . . . ?
C15 O5 C24 C22 -154(2) . . . . ?
C15 O5 C24 C32 146(2) . . . . ?
C16 O7 C17 C25 169.1(16) . . . . ?
C17 O7 C16 C15 177.6(16) . . . . ?
C17 C25 C33 C20 -156(4) . . . . ?
C18 C20 C21 C29 80(3) . . . . ?
C18 C20 C33 C25 70(4) . . . . ?
C18 C25 C33 C20 -70(4) . . . . ?
O8 C13 C14 O6 -68(2) . . . . ?
O8 C27 C30 C29 179.2(18) . . . . ?
O9 C26 C38 C19 -115(3) . . . . ?
O9 C26 C38 O10 -90(5) . . . . ?
C19 C26 C38 O10 25(3) . . . . ?
C19 O10 C32 C22 91(5) . . . . ?
C19 O10 C32 C24 119(4) . . . . ?
C19 O10 C38 C26 -25(3) . . . . ?
C20 C18 C25 C17 179(2) . . . . ?
C20 C18 C25 C33 76(4) . . . . ?
C20 C21 C29 C30 -95(3) . . . . ?
C21 C20 C33 C25 155(3) . . . . ?
C21 C29 C30 C27 -92(3) . . . . ?
C22 C24 C32 O10 -29(3) . . . . ?
C22 O10 C32 C24 28(2) . . . . ?
C22 O10 C38 C19 -48(10) . . . . ?
C22 O10 C38 C26 -73(10) . . . . ?
C23 O6 C14 C13 179.4(16) . . . . ?
C24 O5 C15 C16 -178.2(18) . . . . ?
C24 C22 O10 C19 -172(2) . . . . ?
C24 C22 O10 C32 -29(3) . . . . ?
C24 C22 O10 C38 -131(9) . . . . ?
C24 C22 C32 O10 149(3) . . . . ?
C25 C18 C20 C21 177(3) . . . . ?
C25 C18 C20 C33 -76(5) . . . . ?
C26 O9 C28 C23 175(2) . . . . ?
C26 C19 O10 C22 -173(2) . . . . ?
C26 C19 O10 C32 111(5) . . . . ?
C26 C19 O10 C38 23(3) . . . . ?
C26 C19 C38 O10 -157(3) . . . . ?
O10 C19 C26 O9 68(4) . . . . ?
O10 C19 C26 C38 -23(3) . . . . ?
O10 C19 C38 C26 157(3) . . . . ?
O10 C22 C24 O5 -59(3) . . . . ?
O10 C22 C24 C32 26(2) . . . . ?
O10 C22 C32 C24 -149(3) . . . . ?
C28 O9 C26 C19 99(3) . . . . ?
C28 O9 C26 C38 158(3) . . . . ?
C32 C22 C24 O5 -85(2) . . . . ?
C32 C22 O10 C19 -143(2) . . . . ?
C32 C22 O10 C38 -103(10) . . . . ?
C32 O10 C38 C19 -141(3) . . . . ?
C32 O10 C38 C26 -166(4) . . . . ?
C33 C20 C21 C29 58(5) . . . . ?
C38 C19 C26 O9 91(3) . . . . ?
C38 C19 O10 C22 164(3) . . . . ?
C38 C19 O10 C32 88(5) . . . . ?
C38 O10 C32 C22 158(3) . . . . ?
C38 O10 C32 C24 -174(3) . . . . ?
N2 C34 N3 C35 14(6) . . . . ?
N2 C34 N3 C36 -146(3) . . . . ?
N2 C34 N3 C37 99(5) . . . . ?
N2 C35 N3 C34 -12(5) . . . . ?
N2 C35 N3 C36 140(5) . . . . ?
N2 C35 N3 C37 -135(4) . . . . ?
N2 C35 C37 N3 43(3) . . . . ?
N2 N3 C37 C35 -53(4) . . . . ?
C34 N2 C35 N3 11(5) . . . . ?
C34 N2 C35 C37 -45(5) . . . . ?
C34 N2 N3 C35 -170(4) . . . . ?
C34 N2 N3 C36 46(5) . . . . ?
C34 N2 N3 C37 -131(4) . . . . ?
C34 N3 C37 C35 -125(6) . . . . ?
C35 N2 C34 N3 -7(3) . . . . ?
C35 N2 N3 C34 170(4) . . . . ?
C35 N2 N3 C36 -144(6) . . . . ?
C35 N2 N3 C37 40(4) . . . . ?
N3 N2 C35 C37 -55(4) . . . . ?
C36 N3 C37 C35 130(5) . . . . ?
C37 C35 N3 N2 135(4) . . . . ?
C37 C35 N3 C34 123(5) . . . . ?
C37 C35 N3 C36 -85(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
