# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_zyw0514_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2015826'
loop_
_audit_author_name
_audit_author_address
'Yiwei Zhang'
;Jilin University
China
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H30 N2 O8), C H Cl3, 2(H2 O)'
_chemical_formula_sum            'C61 H65 Cl3 N4 O18'
_chemical_formula_weight         1248.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0281(8)
_cell_length_b                   16.7330(14)
_cell_length_c                   18.4016(15)
_cell_angle_alpha                82.245(3)
_cell_angle_beta                 75.706(3)
_cell_angle_gamma                75.369(3)
_cell_volume                     3174.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69198
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.663
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14457
_reflns_number_gt                7560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1391P)²+1.8665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14457
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2822
_refine_ls_wR_factor_gt          0.2279
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6197(3) 0.7891(2) 0.63196(17) 0.0486(7) Uani 1 1 d . . . . .
C2 C 0.5344(3) 0.7675(2) 0.59805(18) 0.0524(8) Uani 1 1 d . . . . .
H2 H 0.5643 0.7394 0.5545 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4039(3) 0.7883(2) 0.63002(18) 0.0515(7) Uani 1 1 d . . . . .
C4 C 0.3559(3) 0.8290(2) 0.69494(19) 0.0551(8) Uani 1 1 d . . . . .
H4 H 0.2680 0.8420 0.7154 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4400(3) 0.8503(2) 0.72907(19) 0.0548(8) Uani 1 1 d . . . . .
H5 H 0.4090 0.8781 0.7728 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5706(3) 0.83033(19) 0.69817(17) 0.0456(7) Uani 1 1 d . . . . .
C7 C 0.7905(3) 0.8244(2) 0.71475(18) 0.0515(8) Uani 1 1 d . . . . .
C8 C 0.8367(3) 0.7874(2) 0.6404(2) 0.0579(8) Uani 1 1 d . . . . .
H8 H 0.9245 0.7753 0.6195 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7583(3) 0.7709(2) 0.60297(19) 0.0584(8) Uani 1 1 d . . . . .
H9 H 0.7926 0.7473 0.5572 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8260(4) 0.7678(2) 0.7846(2) 0.0611(9) Uani 1 1 d . . . . .
C11 C 0.7382(5) 0.7074(3) 0.8147(3) 0.0901(13) Uani 1 1 d . . . . .
H11A H 0.7351 0.6778 0.7742 0.135 Uiso 1 1 calc R U . . .
H11B H 0.6532 0.7377 0.8360 0.135 Uiso 1 1 calc R U . . .
H11C H 0.7711 0.6689 0.8526 0.135 Uiso 1 1 calc R U . . .
C12 C 0.9672(4) 0.7196(3) 0.7649(3) 0.0854(12) Uani 1 1 d . . . . .
H12A H 0.9767 0.6806 0.7289 0.128 Uiso 1 1 calc R U . . .
H12B H 0.9917 0.6906 0.8096 0.128 Uiso 1 1 calc R U . . .
H12C H 1.0212 0.7577 0.7437 0.128 Uiso 1 1 calc R U . . .
C13 C 0.8127(3) 0.8337(2) 0.83606(19) 0.0578(8) Uani 1 1 d . . . . .
C14 C 0.7907(4) 0.8315(3) 0.9134(2) 0.0776(11) Uani 1 1 d . . . . .
H14 H 0.7802 0.7830 0.9430 0.093 Uiso 1 1 calc R U . . .
C15 C 0.7844(4) 0.9031(4) 0.9465(2) 0.0864(14) Uani 1 1 d . . . . .
H15 H 0.7689 0.9026 0.9986 0.104 Uiso 1 1 calc R U . . .
C16 C 0.8009(4) 0.9740(3) 0.9025(2) 0.0763(12) Uani 1 1 d . . . . .
H16 H 0.7962 1.0211 0.9257 0.092 Uiso 1 1 calc R U . . .
C17 C 0.8245(3) 0.9779(2) 0.8246(2) 0.0589(9) Uani 1 1 d . . . . .
H17 H 0.8377 1.0261 0.7952 0.071 Uiso 1 1 calc R U . . .
C18 C 0.8274(3) 0.9073(2) 0.79253(17) 0.0480(7) Uani 1 1 d . . . . .
C19 C 0.8246(3) 0.9650(2) 0.65939(18) 0.0538(8) Uani 1 1 d . . . . .
H19A H 0.7851 1.0159 0.6840 0.065 Uiso 1 1 calc R U . . .
H19B H 0.7672 0.9571 0.6301 0.065 Uiso 1 1 calc R U . . .
C20 C 0.9496(3) 0.9737(2) 0.60741(18) 0.0597(9) Uani 1 1 d . . . . .
H20A H 0.9937 0.9220 0.5850 0.072 Uiso 1 1 calc R U . . .
H20B H 0.9344 1.0165 0.5674 0.072 Uiso 1 1 calc R U . . .
C21 C 1.1384(3) 1.0125(2) 0.6131(2) 0.0615(9) Uani 1 1 d . . . . .
C22 C 1.2108(3) 1.0349(2) 0.6626(2) 0.0550(8) Uani 1 1 d . . . . .
C23 C 1.1648(3) 1.0338(2) 0.7402(2) 0.0541(8) Uani 1 1 d . . . . .
H23 H 1.0886 1.0176 0.7626 0.065 Uiso 1 1 calc R U . . .
C24 C 1.2346(3) 1.0572(2) 0.7834(2) 0.0567(8) Uani 1 1 d . . . . .
C25 C 1.3493(3) 1.0810(2) 0.7491(3) 0.0651(10) Uani 1 1 d . . . . .
C26 C 1.3948(3) 1.0794(2) 0.6719(2) 0.0650(10) Uani 1 1 d . . . . .
C27 C 1.3255(3) 1.0569(2) 0.6288(2) 0.0628(9) Uani 1 1 d . . . . .
H27 H 1.3557 1.0563 0.5769 0.075 Uiso 1 1 calc R U . . .
C28 C 1.0810(4) 1.0372(3) 0.8967(2) 0.0767(11) Uani 1 1 d . . . . .
H28A H 1.0120 1.0712 0.8756 0.115 Uiso 1 1 calc R U . . .
H28B H 1.0636 1.0449 0.9494 0.115 Uiso 1 1 calc R U . . .
H28C H 1.0883 0.9801 0.8902 0.115 Uiso 1 1 calc R U . . .
C29 C 1.4938(5) 1.0493(4) 0.8300(4) 0.124(2) Uani 1 1 d . . . . .
H29A H 1.4426 1.0186 0.8677 0.185 Uiso 1 1 calc R U . . .
H29B H 1.5412 1.0752 0.8534 0.185 Uiso 1 1 calc R U . . .
H29C H 1.5527 1.0124 0.7947 0.185 Uiso 1 1 calc R U . . .
C30 C 1.5675(5) 1.0891(4) 0.5669(3) 0.1068(18) Uani 1 1 d . . . . .
H30A H 1.5117 1.1213 0.5357 0.160 Uiso 1 1 calc R U . . .
H30B H 1.5814 1.0314 0.5599 0.160 Uiso 1 1 calc R U . . .
H30C H 1.6483 1.1052 0.5532 0.160 Uiso 1 1 calc R U . . .
C31 C 0.2482(3) 0.4716(2) 0.38427(19) 0.0557(8) Uani 1 1 d . . . . .
C32 C 0.1394(4) 0.4423(2) 0.4207(2) 0.0647(9) Uani 1 1 d . . . . .
H32 H 0.1400 0.4072 0.4644 0.078 Uiso 1 1 calc R U . . .
C33 C 0.0316(3) 0.4657(2) 0.3917(2) 0.0641(9) Uani 1 1 d . . . . .
C34 C 0.0258(4) 0.5184(2) 0.3281(3) 0.0705(10) Uani 1 1 d . . . . .
H34 H -0.0489 0.5336 0.3098 0.085 Uiso 1 1 calc R U . . .
C35 C 0.1320(4) 0.5485(2) 0.2917(2) 0.0658(9) Uani 1 1 d . . . . .
H35 H 0.1293 0.5845 0.2486 0.079 Uiso 1 1 calc R U . . .
C36 C 0.2427(3) 0.5251(2) 0.31927(19) 0.0520(7) Uani 1 1 d . . . . .
C37 C 0.4742(3) 0.5228(2) 0.29493(19) 0.0546(8) Uani 1 1 d . . . . .
C38 C 0.4706(4) 0.4757(2) 0.3704(2) 0.0653(9) Uani 1 1 d . . . . .
H38 H 0.5443 0.4626 0.3896 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3669(4) 0.4520(2) 0.4107(2) 0.0667(10) Uani 1 1 d . . . . .
H39 H 0.3700 0.4221 0.4569 0.080 Uiso 1 1 calc R U . . .
C40 C 0.5536(4) 0.4736(2) 0.2261(2) 0.0677(10) Uani 1 1 d . . . . .
C41 C 0.6809(4) 0.4184(3) 0.2424(3) 0.0952(15) Uani 1 1 d . . . . .
H41A H 0.7335 0.3948 0.1971 0.143 Uiso 1 1 calc R U . . .
H41B H 0.6626 0.3747 0.2800 0.143 Uiso 1 1 calc R U . . .
H41C H 0.7257 0.4513 0.2602 0.143 Uiso 1 1 calc R U . . .
C42 C 0.4777(5) 0.4192(3) 0.2030(3) 0.0983(15) Uani 1 1 d . . . . .
H42A H 0.4059 0.4539 0.1850 0.147 Uiso 1 1 calc R U . . .
H42B H 0.4473 0.3841 0.2458 0.147 Uiso 1 1 calc R U . . .
H42C H 0.5327 0.3856 0.1640 0.147 Uiso 1 1 calc R U . . .
C43 C 0.5844(3) 0.5443(2) 0.1698(2) 0.0625(9) Uani 1 1 d . . . . .
C44 C 0.6169(4) 0.5504(3) 0.0927(2) 0.0843(12) Uani 1 1 d . . . . .
H44 H 0.6216 0.5060 0.0659 0.101 Uiso 1 1 calc R U . . .
C45 C 0.6427(5) 0.6250(4) 0.0550(3) 0.0931(15) Uani 1 1 d . . . . .
H45 H 0.6642 0.6302 0.0027 0.112 Uiso 1 1 calc R U . . .
C46 C 0.6367(4) 0.6901(3) 0.0943(2) 0.0790(12) Uani 1 1 d . . . . .
H46 H 0.6547 0.7389 0.0682 0.095 Uiso 1 1 calc R U . . .
C47 C 0.6043(3) 0.6853(2) 0.1726(2) 0.0621(9) Uani 1 1 d . . . . .
H47 H 0.6023 0.7292 0.1992 0.074 Uiso 1 1 calc R U . . .
C48 C 0.5751(3) 0.6122(2) 0.20915(18) 0.0533(8) Uani 1 1 d . . . . .
C49 C 0.4808(3) 0.6566(2) 0.3396(2) 0.0589(8) Uani 1 1 d . . . . .
H49A H 0.4006 0.6469 0.3713 0.071 Uiso 1 1 calc R U . . .
H49B H 0.4619 0.7103 0.3122 0.071 Uiso 1 1 calc R U . . .
C50 C 0.5698(3) 0.6582(3) 0.38789(19) 0.0639(9) Uani 1 1 d . . . . .
H50A H 0.5275 0.6966 0.4264 0.077 Uiso 1 1 calc R U . . .
H50B H 0.5957 0.6036 0.4124 0.077 Uiso 1 1 calc R U . . .
C51 C 0.7633(3) 0.7006(2) 0.37555(18) 0.0517(7) Uani 1 1 d . . . . .
C52 C 0.8737(3) 0.7276(2) 0.32358(19) 0.0501(7) Uani 1 1 d . . . . .
C53 C 0.8878(3) 0.7309(2) 0.24629(19) 0.0514(7) Uani 1 1 d . . . . .
H53 H 0.8280 0.7158 0.2262 0.062 Uiso 1 1 calc R U . . .
C54 C 0.9924(3) 0.7571(2) 0.19917(19) 0.0539(8) Uani 1 1 d . . . . .
C55 C 1.0806(3) 0.7808(2) 0.2294(2) 0.0582(9) Uani 1 1 d . . . . .
C56 C 1.0653(3) 0.7778(2) 0.3066(2) 0.0611(9) Uani 1 1 d . . . . .
C57 C 0.9620(3) 0.7501(2) 0.3546(2) 0.0582(8) Uani 1 1 d . . . . .
H57 H 0.9525 0.7467 0.4065 0.070 Uiso 1 1 calc R U . . .
C58 C 0.9199(4) 0.7467(3) 0.0902(2) 0.0815(12) Uani 1 1 d . . . . .
H58A H 0.9404 0.7593 0.0368 0.122 Uiso 1 1 calc R U . . .
H58B H 0.8382 0.7811 0.1115 0.122 Uiso 1 1 calc R U . . .
H58C H 0.9160 0.6895 0.1008 0.122 Uiso 1 1 calc R U . . .
C59 C 1.3038(4) 0.7692(4) 0.1791(3) 0.1008(16) Uani 1 1 d . . . . .
H59A H 1.3611 0.7924 0.1385 0.151 Uiso 1 1 calc R U . . .
H59B H 1.3129 0.7119 0.1724 0.151 Uiso 1 1 calc R U . . .
H59C H 1.3243 0.7737 0.2259 0.151 Uiso 1 1 calc R U . . .
C60 C 1.1487(5) 0.7939(3) 0.4097(3) 0.0924(14) Uani 1 1 d . . . . .
H60A H 1.1611 0.7360 0.4262 0.139 Uiso 1 1 calc R U . . .
H60B H 1.0664 0.8232 0.4359 0.139 Uiso 1 1 calc R U . . .
H60C H 1.2151 0.8154 0.4200 0.139 Uiso 1 1 calc R U . . .
C61 C 1.2552(6) 0.7733(4) -0.0180(3) 0.1171(19) Uani 1 1 d . . . . .
H61 H 1.1938 0.7913 0.0284 0.141 Uiso 1 1 calc R U . . .
N1 N 0.3146(3) 0.7666(2) 0.59280(18) 0.0670(8) Uani 1 1 d . . . . .
N2 N 0.8396(2) 0.89573(16) 0.71680(14) 0.0481(6) Uani 1 1 d . . . . .
N3 N -0.0829(4) 0.4331(3) 0.4303(3) 0.0871(11) Uani 1 1 d . . . . .
N4 N 0.5325(3) 0.59302(17) 0.28595(15) 0.0535(7) Uani 1 1 d . . . . .
O1 O 0.1995(3) 0.7911(3) 0.6175(2) 0.1063(12) Uani 1 1 d . . . . .
O2 O 0.3586(3) 0.7252(3) 0.53841(18) 0.1004(11) Uani 1 1 d . . . . .
O3 O 0.6482(2) 0.85462(15) 0.73249(13) 0.0576(6) Uani 1 1 d . . . . .
O4 O 1.0264(2) 0.99571(15) 0.65129(12) 0.0571(6) Uani 1 1 d . . . . .
O5 O 1.1741(3) 1.0100(3) 0.54630(16) 0.1015(11) Uani 1 1 d . . . . .
O6 O 1.1981(2) 1.06012(19) 0.85975(16) 0.0757(8) Uani 1 1 d . . . . .
O7 O 1.4127(3) 1.11084(18) 0.79177(19) 0.0857(9) Uani 1 1 d . . . . .
O8 O 1.5100(3) 1.10303(19) 0.6434(2) 0.0885(9) Uani 1 1 d . . . . .
O9 O -0.0721(4) 0.3798(3) 0.4818(2) 0.1199(13) Uani 1 1 d . . . . .
O10 O -0.1833(4) 0.4623(3) 0.4088(3) 0.1286(15) Uani 1 1 d . . . . .
O11 O 0.3435(2) 0.55780(14) 0.28252(13) 0.0586(6) Uani 1 1 d . . . . .
O12 O 0.6815(2) 0.68432(16) 0.34029(12) 0.0584(6) Uani 1 1 d . . . . .
O13 O 0.7468(2) 0.69403(19) 0.44349(14) 0.0745(8) Uani 1 1 d . . . . .
O14 O 1.0161(2) 0.76163(18) 0.12204(14) 0.0722(7) Uani 1 1 d . . . . .
O15 O 1.1760(2) 0.81261(17) 0.17989(17) 0.0777(8) Uani 1 1 d . . . . .
O16 O 1.1542(3) 0.80406(18) 0.33179(18) 0.0815(8) Uani 1 1 d . . . . .
O17 O 0.0574(11) 0.5118(8) 0.1006(7) 0.321(5) Uiso 1 1 d . . . A 1
O18 O 1.0259(6) 0.5693(4) -0.0384(4) 0.186(2) Uiso 1 1 d . . . B 2
Cl1 Cl 1.1699(2) 0.78473(19) -0.08926(13) 0.1823(10) Uani 1 1 d . . . . .
Cl2 Cl 1.3652(3) 0.8359(2) -0.04179(13) 0.2014(12) Uani 1 1 d . . . . .
Cl3 Cl 1.3287(3) 0.67289(15) -0.00242(17) 0.2019(11) Uani 1 1 d . . . . .


_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
C1 C2 1.389(4) . ?
C1 C6 1.402(4) . ?
C1 C9 1.455(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 N1 1.467(4) . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 O3 1.345(3) . ?
C7 N2 1.438(4) . ?
C7 O3 1.489(4) . ?
C7 C8 1.496(5) . ?
C7 C10 1.561(5) . ?
C8 C9 1.329(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C13 1.505(5) . ?
C10 C11 1.532(5) . ?
C10 C12 1.540(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.381(5) . ?
C13 C18 1.398(5) . ?
C14 C15 1.395(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9300 . ?
C18 N2 1.402(4) . ?
C19 N2 1.465(4) . ?
C19 C20 1.500(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O4 1.442(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O5 1.198(4) . ?
C21 O4 1.338(4) . ?
C21 C22 1.487(5) . ?
C22 C27 1.381(5) . ?
C22 C23 1.391(5) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 O6 1.366(4) . ?
C24 C25 1.397(5) . ?
C25 O7 1.381(4) . ?
C25 C26 1.386(6) . ?
C26 C27 1.372(5) . ?
C26 O8 1.383(4) . ?
C27 H27 0.9300 . ?
C28 O6 1.422(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O7 1.415(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O8 1.419(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.393(5) . ?
C31 C36 1.399(5) . ?
C31 C39 1.453(5) . ?
C32 C33 1.369(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(6) . ?
C33 N3 1.482(5) . ?
C34 C35 1.376(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9300 . ?
C36 O11 1.352(4) . ?
C37 N4 1.449(4) . ?
C37 O11 1.474(4) . ?
C37 C38 1.498(5) . ?
C37 C40 1.556(5) . ?
C38 C39 1.322(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C43 1.512(5) . ?
C40 C42 1.540(6) . ?
C40 C41 1.548(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.370(6) . ?
C43 C48 1.397(5) . ?
C44 C45 1.403(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.367(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.391(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.387(5) . ?
C47 H47 0.9300 . ?
C48 N4 1.395(4) . ?
C49 N4 1.459(4) . ?
C49 C50 1.485(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O12 1.453(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 O13 1.212(4) . ?
C51 O12 1.330(4) . ?
C51 C52 1.479(5) . ?
C52 C53 1.387(5) . ?
C52 C57 1.391(4) . ?
C53 C54 1.391(4) . ?
C53 H53 0.9300 . ?
C54 O14 1.373(4) . ?
C54 C55 1.390(5) . ?
C55 O15 1.378(4) . ?
C55 C56 1.385(5) . ?
C56 O16 1.366(4) . ?
C56 C57 1.397(5) . ?
C57 H57 0.9300 . ?
C58 O14 1.418(5) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 O15 1.410(5) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O16 1.408(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 Cl3 1.691(7) . ?
C61 Cl2 1.737(6) . ?
C61 Cl1 1.758(7) . ?
C61 H61 0.9800 . ?
N1 O1 1.220(4) . ?
N1 O2 1.222(4) . ?
N3 O9 1.217(5) . ?
N3 O10 1.230(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.6(3) . . ?
C2 C1 C9 123.7(3) . . ?
C6 C1 C9 117.7(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 N1 119.3(3) . . ?
C2 C3 N1 118.5(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
O3 C6 C5 117.5(3) . . ?
O3 C6 C1 121.2(3) . . ?
C5 C6 C1 121.3(3) . . ?
N2 C7 O3 105.0(2) . . ?
N2 C7 C8 113.2(3) . . ?
O3 C7 C8 111.0(2) . . ?
N2 C7 C10 103.0(2) . . ?
O3 C7 C10 106.7(3) . . ?
C8 C7 C10 117.0(3) . . ?
C9 C8 C7 123.1(3) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C1 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C1 C9 H9 119.3 . . ?
C13 C10 C11 115.0(3) . . ?
C13 C10 C12 109.6(3) . . ?
C11 C10 C12 110.0(4) . . ?
C13 C10 C7 99.2(3) . . ?
C11 C10 C7 112.7(3) . . ?
C12 C10 C7 109.9(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.7(4) . . ?
C14 C13 C10 131.4(4) . . ?
C18 C13 C10 108.9(3) . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 122.3(4) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 117.1(4) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
C17 C18 C13 121.8(3) . . ?
C17 C18 N2 129.1(3) . . ?
C13 C18 N2 109.1(3) . . ?
N2 C19 C20 113.0(3) . . ?
N2 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N2 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O4 C20 C19 107.5(3) . . ?
O4 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O4 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
O5 C21 O4 122.8(3) . . ?
O5 C21 C22 124.7(3) . . ?
O4 C21 C22 112.6(3) . . ?
C27 C22 C23 121.2(3) . . ?
C27 C22 C21 117.5(3) . . ?
C23 C22 C21 121.3(3) . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
O6 C24 C23 124.2(3) . . ?
O6 C24 C25 115.8(3) . . ?
C23 C24 C25 120.0(3) . . ?
O7 C25 C26 120.3(3) . . ?
O7 C25 C24 119.6(4) . . ?
C26 C25 C24 120.0(3) . . ?
C27 C26 O8 124.2(4) . . ?
C27 C26 C25 120.2(3) . . ?
O8 C26 C25 115.6(3) . . ?
C26 C27 C22 119.7(4) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 C39 124.1(3) . . ?
C36 C31 C39 117.4(3) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 122.2(3) . . ?
C32 C33 N3 118.9(4) . . ?
C34 C33 N3 118.9(4) . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
O11 C36 C35 117.6(3) . . ?
O11 C36 C31 121.4(3) . . ?
C35 C36 C31 120.9(3) . . ?
N4 C37 O11 105.2(3) . . ?
N4 C37 C38 113.3(3) . . ?
O11 C37 C38 111.2(3) . . ?
N4 C37 C40 102.5(3) . . ?
O11 C37 C40 107.7(3) . . ?
C38 C37 C40 115.9(3) . . ?
C39 C38 C37 122.6(3) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C31 121.3(3) . . ?
C38 C39 H39 119.3 . . ?
C31 C39 H39 119.3 . . ?
C43 C40 C42 115.8(4) . . ?
C43 C40 C41 108.5(3) . . ?
C42 C40 C41 109.1(4) . . ?
C43 C40 C37 100.1(3) . . ?
C42 C40 C37 112.1(3) . . ?
C41 C40 C37 111.0(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 119.9(4) . . ?
C44 C43 C40 131.7(4) . . ?
C48 C43 C40 108.4(3) . . ?
C43 C44 C45 118.8(4) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 121.6(4) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C48 C47 C46 117.2(4) . . ?
C48 C47 H47 121.4 . . ?
C46 C47 H47 121.4 . . ?
C47 C48 N4 128.8(3) . . ?
C47 C48 C43 121.8(3) . . ?
N4 C48 C43 109.4(3) . . ?
N4 C49 C50 113.1(3) . . ?
N4 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
N4 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
O12 C50 C49 108.0(3) . . ?
O12 C50 H50A 110.1 . . ?
C49 C50 H50A 110.1 . . ?
O12 C50 H50B 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
O13 C51 O12 122.5(3) . . ?
O13 C51 C52 124.4(3) . . ?
O12 C51 C52 113.2(3) . . ?
C53 C52 C57 121.2(3) . . ?
C53 C52 C51 120.8(3) . . ?
C57 C52 C51 118.0(3) . . ?
C52 C53 C54 119.2(3) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
O14 C54 C55 116.0(3) . . ?
O14 C54 C53 123.8(3) . . ?
C55 C54 C53 120.2(3) . . ?
O15 C55 C56 122.3(3) . . ?
O15 C55 C54 117.4(3) . . ?
C56 C55 C54 120.1(3) . . ?
O16 C56 C55 116.5(3) . . ?
O16 C56 C57 123.2(4) . . ?
C55 C56 C57 120.2(3) . . ?
C52 C57 C56 119.0(3) . . ?
C52 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
O14 C58 H58A 109.5 . . ?
O14 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O14 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O15 C59 H59A 109.5 . . ?
O15 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O15 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O16 C60 H60A 109.5 . . ?
O16 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O16 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cl3 C61 Cl2 111.2(4) . . ?
Cl3 C61 Cl1 110.6(4) . . ?
Cl2 C61 Cl1 110.0(4) . . ?
Cl3 C61 H61 108.3 . . ?
Cl2 C61 H61 108.3 . . ?
Cl1 C61 H61 108.3 . . ?
O1 N1 O2 123.0(3) . . ?
O1 N1 C3 118.3(3) . . ?
O2 N1 C3 118.7(3) . . ?
C18 N2 C7 107.6(2) . . ?
C18 N2 C19 122.5(3) . . ?
C7 N2 C19 120.1(2) . . ?
O9 N3 O10 124.1(4) . . ?
O9 N3 C33 118.1(4) . . ?
O10 N3 C33 117.9(4) . . ?
C48 N4 C37 108.1(3) . . ?
C48 N4 C49 122.3(3) . . ?
C37 N4 C49 119.3(3) . . ?
C6 O3 C7 123.3(2) . . ?
C21 O4 C20 116.2(3) . . ?
C24 O6 C28 117.5(3) . . ?
C25 O7 C29 115.0(3) . . ?
C26 O8 C30 116.0(3) . . ?
C36 O11 C37 121.9(2) . . ?
C51 O12 C50 116.2(2) . . ?
C54 O14 C58 116.7(3) . . ?
C55 O15 C59 116.7(3) . . ?
C56 O16 C60 117.7(3) . . ?

_refine_diff_density_max         0.951
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.059

