# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_CP4
_database_code_depnum_ccdc_archive 'CCDC 2033936'
loop_
_audit_author_name
_audit_author_address
'Hu Fei-Long' 'guangxi University for nationalities'
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H42 Cd2 F8 N6 O8'
_chemical_formula_weight         1423.85

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   11.5990(6)
_cell_length_b                   12.8851(9)
_cell_length_c                   21.3522(12)
_cell_angle_alpha                101.600(5)
_cell_angle_beta                 103.465(4)
_cell_angle_gamma                94.762(5)
_cell_volume                     3011.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3686
_cell_measurement_theta_min      3.5460
_cell_measurement_theta_max      22.0040

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.793
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61269
_exptl_absorpt_correction_T_max  1.00000
_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                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24099
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.419
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10598
_reflns_number_gt                6289
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0408P)²+1.8971P] 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         10598
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_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 2.2617(6) 1.3537(6) 0.8492(3) 0.063(2) Uani 1 1 d . . . . .
H1 H 2.261999 1.305453 0.876294 0.075 Uiso 1 1 calc R U . . .
C2 C 2.1578(6) 1.3530(6) 0.8015(3) 0.0605(19) Uani 1 1 d . . . . .
H2 H 2.090403 1.305413 0.797674 0.073 Uiso 1 1 calc R U . . .
C3 C 2.1529(5) 1.4212(5) 0.7599(3) 0.0454(15) Uani 1 1 d . . . . .
C4 C 2.2570(5) 1.4909(5) 0.7694(4) 0.063(2) Uani 1 1 d . . . . .
H4 H 2.259142 1.539666 0.742872 0.075 Uiso 1 1 calc R U . . .
C5 C 2.3569(6) 1.4873(6) 0.8184(4) 0.062(2) Uani 1 1 d . . . . .
H5 H 2.425365 1.534713 0.823887 0.075 Uiso 1 1 calc R U . . .
C6 C 2.0458(5) 1.4189(5) 0.7073(3) 0.0503(17) Uani 1 1 d . . . . .
H6 H 1.980135 1.369969 0.704467 0.060 Uiso 1 1 calc R U . . .
C7 C 2.0325(5) 1.4782(5) 0.6638(4) 0.0578(19) Uani 1 1 d . . . . .
H7 H 2.098416 1.527539 0.667555 0.069 Uiso 1 1 calc R U . . .
C8 C 1.9277(5) 1.4772(5) 0.6101(3) 0.0538(17) Uani 1 1 d . . . . .
C9 C 1.9308(6) 1.5520(6) 0.5714(4) 0.075(2) Uani 1 1 d . . . . .
H9 H 2.001636 1.598238 0.580649 0.090 Uiso 1 1 calc R U . . .
C10 C 1.7428(6) 1.4937(6) 0.5100(4) 0.078(2) Uani 1 1 d . . . . .
H10 H 1.678290 1.499699 0.476324 0.094 Uiso 1 1 calc R U . . .
C11 C 1.7287(5) 1.4137(5) 0.5432(3) 0.0553(18) Uani 1 1 d . . . . .
C12 C 1.8242(5) 1.4062(5) 0.5942(3) 0.0502(16) Uani 1 1 d . . . . .
H12 H 1.818427 1.353270 0.617663 0.060 Uiso 1 1 calc R U . . .
C13 C 1.6150(6) 1.3426(6) 0.5229(4) 0.064(2) Uani 1 1 d . . . . .
H13 H 1.555243 1.361170 0.491387 0.077 Uiso 1 1 calc R U . . .
C14 C 1.5857(6) 1.2586(6) 0.5421(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 1.644833 1.238960 0.573472 0.080 Uiso 1 1 calc R U . . .
C15 C 1.4687(5) 1.1888(6) 0.5204(3) 0.0544(18) Uani 1 1 d . . . . .
C16 C 1.3782(6) 1.2038(6) 0.4708(4) 0.063(2) Uani 1 1 d . . . . .
H16 H 1.386921 1.260291 0.450399 0.075 Uiso 1 1 calc R U . . .
C17 C 1.2714(6) 1.1320(6) 0.4510(4) 0.064(2) Uani 1 1 d . . . . .
H17 H 1.209985 1.143440 0.417488 0.077 Uiso 1 1 calc R U . . .
C18 C 1.3420(6) 1.0372(6) 0.5251(3) 0.0587(19) Uani 1 1 d . . . . .
H18 H 1.331889 0.979977 0.544624 0.070 Uiso 1 1 calc R U . . .
C19 C 1.4497(6) 1.1048(6) 0.5479(4) 0.065(2) Uani 1 1 d . . . . .
H19 H 1.509099 1.092475 0.582206 0.078 Uiso 1 1 calc R U . . .
C20 C 1.1170(6) 0.8777(6) 0.3065(4) 0.0525(18) Uani 1 1 d . . . . .
C21 C 1.1116(6) 0.8477(6) 0.2347(4) 0.0571(19) Uani 1 1 d . . . . .
C22 C 1.1515(6) 0.7552(6) 0.2074(4) 0.073(2) Uani 1 1 d . . . . .
H22 H 1.187332 0.712917 0.234799 0.088 Uiso 1 1 calc R U . . .
C23 C 1.1397(9) 0.7257(8) 0.1430(6) 0.094(3) Uani 1 1 d . . . . .
C24 C 1.0853(10) 0.7780(11) 0.0994(5) 0.109(4) Uani 1 1 d . . . . .
H24 H 1.076610 0.754318 0.054184 0.131 Uiso 1 1 calc R U . . .
C25 C 1.0423(10) 0.8701(10) 0.1254(6) 0.114(4) Uani 1 1 d . . . . .
C26 C 1.0550(8) 0.9090(7) 0.1934(4) 0.093(3) Uani 1 1 d . . . . .
H26 H 1.027281 0.971896 0.209774 0.112 Uiso 1 1 calc R U . . .
C27 C 1.1051(5) 0.8634(5) 0.5522(3) 0.0470(16) Uani 1 1 d . . . . .
C28 C 1.1465(5) 0.8246(5) 0.6147(3) 0.0454(16) Uani 1 1 d . . . . .
C29 C 1.2362(6) 0.7595(5) 0.6181(4) 0.0584(19) Uani 1 1 d . . . . .
H29 H 1.268856 0.738204 0.582529 0.070 Uiso 1 1 calc R U . . .
C30 C 1.2751(6) 0.7276(6) 0.6770(4) 0.068(2) Uani 1 1 d . . . . .
C31 C 1.2319(7) 0.7579(6) 0.7301(4) 0.073(2) Uani 1 1 d . . . . .
H31 H 1.259680 0.735147 0.768870 0.088 Uiso 1 1 calc R U . . .
C32 C 1.1455(6) 0.8236(6) 0.7244(4) 0.0604(19) Uani 1 1 d . . . . .
C33 C 1.1001(6) 0.8580(5) 0.6682(4) 0.0561(18) Uani 1 1 d . . . . .
H33 H 1.040458 0.902161 0.666167 0.067 Uiso 1 1 calc R U . . .
C34 C 0.8103(6) 0.8466(5) 0.3395(3) 0.0554(18) Uani 1 1 d . . . . .
H34 H 0.829698 0.901566 0.319811 0.067 Uiso 1 1 calc R U . . .
C35 C 0.6970(5) 0.7887(5) 0.3153(3) 0.0577(18) Uani 1 1 d . . . . .
H35 H 0.642366 0.805804 0.280774 0.069 Uiso 1 1 calc R U . . .
C36 C 0.6657(5) 0.7064(5) 0.3423(3) 0.0486(16) Uani 1 1 d . . . . .
C37 C 0.7503(5) 0.6879(5) 0.3945(3) 0.0550(18) Uani 1 1 d . . . . .
H37 H 0.733012 0.633597 0.415141 0.066 Uiso 1 1 calc R U . . .
C38 C 0.8610(5) 0.7500(5) 0.4161(3) 0.0548(18) Uani 1 1 d . . . . .
H38 H 0.916160 0.736265 0.451670 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5471(5) 0.6415(5) 0.3147(3) 0.0577(18) Uani 1 1 d . . . . .
H39 H 0.494550 0.659590 0.279716 0.069 Uiso 1 1 calc R U . . .
C40 C 0.5111(5) 0.5587(5) 0.3370(3) 0.0594(19) Uani 1 1 d . . . . .
H40 H 0.565369 0.544957 0.372969 0.071 Uiso 1 1 calc R U . . .
C41 C 0.3990(5) 0.4863(5) 0.3133(3) 0.0509(17) Uani 1 1 d . . . . .
C42 C 0.3808(6) 0.4063(5) 0.3458(3) 0.0607(19) Uani 1 1 d . . . . .
H42 H 0.442364 0.401649 0.381435 0.073 Uiso 1 1 calc R U . . .
C43 C 0.1972(6) 0.3441(6) 0.2797(4) 0.066(2) Uani 1 1 d . . . . .
H43 H 0.127142 0.296287 0.268677 0.079 Uiso 1 1 calc R U . . .
C44 C 0.2033(5) 0.4190(5) 0.2411(3) 0.0501(17) Uani 1 1 d . . . . .
C45 C 0.3072(5) 0.4908(5) 0.2591(3) 0.0503(17) Uani 1 1 d . . . . .
H45 H 0.315884 0.542219 0.234950 0.060 Uiso 1 1 calc R U . . .
C46 C 0.1049(5) 0.4241(6) 0.1854(3) 0.0613(19) Uani 1 1 d . . . . .
H46 H 0.111982 0.483558 0.167379 0.074 Uiso 1 1 calc R U . . .
C47 C 0.0074(5) 0.3548(5) 0.1575(3) 0.0585(19) Uani 1 1 d . . . . .
H47 H 0.001153 0.293637 0.174023 0.070 Uiso 1 1 calc R U . . .
C48 C -0.0914(5) 0.3640(5) 0.1036(3) 0.0494(16) Uani 1 1 d . . . . .
C49 C -0.1926(6) 0.2876(6) 0.0820(3) 0.063(2) Uani 1 1 d . . . . .
H49 H -0.195931 0.227975 0.100249 0.076 Uiso 1 1 calc R U . . .
C50 C -0.2880(5) 0.3009(6) 0.0332(3) 0.0605(19) Uani 1 1 d . . . . .
H50 H -0.354696 0.248784 0.019388 0.073 Uiso 1 1 calc R U . . .
C51 C -0.1913(5) 0.4554(5) 0.0239(3) 0.0557(18) Uani 1 1 d . . . . .
H51 H -0.189010 0.512629 0.003500 0.067 Uiso 1 1 calc R U . . .
C52 C -0.0931(5) 0.4477(5) 0.0722(4) 0.0601(19) Uani 1 1 d . . . . .
H52 H -0.026631 0.499826 0.083906 0.072 Uiso 1 1 calc R U . . .
C53 C -0.3791(5) 0.6224(6) -0.0502(3) 0.0486(16) Uani 1 1 d . . . . .
C54 C -0.3290(6) 0.7358(5) -0.0460(4) 0.0579(18) Uani 1 1 d . . . . .
C55 C -0.2649(8) 0.7536(7) -0.0913(5) 0.096(3) Uani 1 1 d . . . . .
H55 H -0.251791 0.696793 -0.122208 0.115 Uiso 1 1 calc R U . . .
C56 C -0.2219(9) 0.8557(9) -0.0894(6) 0.116(4) Uani 1 1 d . . . . .
C57 C -0.2378(9) 0.9428(8) -0.0451(6) 0.118(4) Uani 1 1 d . . . . .
H57 H -0.206768 1.012029 -0.044486 0.141 Uiso 1 1 calc R U . . .
C58 C -0.3021(8) 0.9216(7) -0.0018(5) 0.095(3) Uani 1 1 d . . . . .
C59 C -0.3497(6) 0.8206(6) -0.0015(4) 0.070(2) Uani 1 1 d . . . . .
H59 H -0.394858 0.809913 0.027931 0.084 Uiso 1 1 calc R U . . .
C60 C -0.4594(5) 0.2048(6) -0.1530(4) 0.0574(18) Uani 1 1 d . . . . .
C61 C -0.4581(6) 0.0941(7) -0.1878(4) 0.067(2) Uani 1 1 d . . . . .
C62 C -0.4214(6) 0.0763(7) -0.2470(4) 0.086(3) Uani 1 1 d . . . . .
H62 H -0.401403 0.132908 -0.265247 0.103 Uiso 1 1 calc R U . . .
C63 C -0.4160(9) -0.0274(11) -0.2769(6) 0.128(4) Uani 1 1 d . . . . .
C64 C -0.4438(10) -0.1147(10) -0.2520(8) 0.133(5) Uani 1 1 d . . . . .
H64 H -0.437391 -0.184064 -0.272587 0.160 Uiso 1 1 calc R U . . .
C65 C -0.4817(10) -0.0924(9) -0.1946(7) 0.120(4) Uani 1 1 d . . . . .
C66 C -0.4892(7) 0.0076(7) -0.1633(5) 0.088(3) Uani 1 1 d . . . . .
H66 H -0.515608 0.018441 -0.124870 0.105 Uiso 1 1 calc R U . . .
Cd1 Cd -0.45876(4) 0.40167(4) -0.07328(2) 0.04802(16) Uani 1 1 d . . . . .
Cd2 Cd 1.07933(4) 0.92994(4) 0.43117(2) 0.04718(16) Uani 1 1 d . . . . .
F1 F 1.1747(5) 0.6321(4) 0.1163(3) 0.129(2) Uani 1 1 d . . . . .
F2 F 0.9854(7) 0.9283(6) 0.0846(3) 0.181(3) Uani 1 1 d . . . . .
F3 F 1.3611(4) 0.6617(4) 0.6806(2) 0.0966(15) Uani 1 1 d . . . . .
F4 F 1.0995(4) 0.8544(4) 0.7777(2) 0.1020(16) Uani 1 1 d . . . . .
F5 F -0.1610(7) 0.8743(5) -0.1352(4) 0.197(4) Uani 1 1 d . . . . .
F6 F -0.3234(6) 1.0059(4) 0.0404(3) 0.146(2) Uani 1 1 d . . . . .
F7 F -0.3813(6) -0.0431(6) -0.3342(4) 0.199(4) Uani 1 1 d . . . . .
F8 F -0.5122(6) -0.1771(5) -0.1704(4) 0.177(3) Uani 1 1 d . . . . .
N1 N 1.2527(4) 1.0497(4) 0.4769(3) 0.0523(14) Uani 1 1 d . . . . .
N2 N 2.3609(4) 1.4201(4) 0.8581(3) 0.0503(14) Uani 1 1 d . . . . .
N3 N 0.8931(4) 0.8281(4) 0.3892(3) 0.0487(13) Uani 1 1 d . . . . .
N4 N -0.2902(4) 0.3837(4) 0.0050(3) 0.0495(13) Uani 1 1 d . . . . .
N5 N 0.2830(5) 0.3355(5) 0.3306(3) 0.0745(19) Uani 1 1 d . . . . .
N6 N 1.8416(6) 1.5629(6) 0.5226(3) 0.090(2) Uani 1 1 d . . . . .
O1 O -0.4281(4) 0.2817(4) -0.1752(2) 0.0718(14) Uani 1 1 d . . . . .
O2 O -0.4947(4) 0.2174(4) -0.1005(2) 0.0707(14) Uani 1 1 d . . . . .
O3 O -0.3619(4) 0.5501(4) -0.0938(2) 0.0602(12) Uani 1 1 d . . . . .
O4 O -0.4369(4) 0.6046(4) -0.0097(2) 0.0629(13) Uani 1 1 d . . . . .
O5 O 1.0699(4) 0.9586(4) 0.3268(2) 0.0583(12) Uani 1 1 d . . . . .
O6 O 1.1619(4) 0.8198(4) 0.3432(2) 0.0668(13) Uani 1 1 d . . . . .
O7 O 1.1501(4) 0.8295(4) 0.5046(2) 0.0586(12) Uani 1 1 d . . . . .
O8 O 1.0304(4) 0.9259(4) 0.5488(2) 0.0631(13) 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 N2 1.327(7) . ?
C1 C2 1.383(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(8) . ?
C3 C6 1.461(8) . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 N2 1.325(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.307(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.462(8) . ?
C7 H7 0.9300 . ?
C8 C12 1.378(8) . ?
C8 C9 1.392(9) . ?
C9 N6 1.327(8) . ?
C9 H9 0.9300 . ?
C10 N6 1.330(8) . ?
C10 C11 1.382(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(8) . ?
C11 C13 1.463(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.281(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.484(9) . ?
C14 H14 0.9300 . ?
C15 C19 1.358(9) . ?
C15 C16 1.364(9) . ?
C16 C17 1.406(8) . ?
C16 H16 0.9300 . ?
C17 N1 1.314(8) . ?
C17 H17 0.9300 . ?
C18 N1 1.325(8) . ?
C18 C19 1.386(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O6 1.245(8) . ?
C20 O5 1.263(7) . ?
C20 C21 1.488(9) . ?
C20 Cd2 2.757(7) . ?
C21 C22 1.383(9) . ?
C21 C26 1.388(11) . ?
C22 C23 1.321(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.329(13) . ?
C23 F1 1.363(10) . ?
C24 C25 1.389(13) . ?
C24 H24 0.9300 . ?
C25 F2 1.356(11) . ?
C25 C26 1.405(13) . ?
C26 H26 0.9300 . ?
C27 O8 1.230(7) . ?
C27 O7 1.267(7) . ?
C27 C28 1.507(8) . ?
C28 C33 1.381(8) . ?
C28 C29 1.387(8) . ?
C29 C30 1.388(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.344(10) . ?
C30 F3 1.362(7) . ?
C31 C32 1.365(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.368(9) . ?
C32 F4 1.369(7) . ?
C33 H33 0.9300 . ?
C34 N3 1.331(7) . ?
C34 C35 1.384(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.368(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(8) . ?
C36 C39 1.474(8) . ?
C37 C38 1.381(8) . ?
C37 H37 0.9300 . ?
C38 N3 1.324(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.328(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.456(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.382(8) . ?
C41 C45 1.393(8) . ?
C42 N5 1.327(7) . ?
C42 H42 0.9300 . ?
C43 N5 1.321(8) . ?
C43 C44 1.398(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.383(8) . ?
C44 C46 1.460(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.317(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.455(8) . ?
C47 H47 0.9300 . ?
C48 C52 1.379(8) . ?
C48 C49 1.390(8) . ?
C49 C50 1.381(8) . ?
C49 H49 0.9300 . ?
C50 N4 1.326(8) . ?
C50 H50 0.9300 . ?
C51 N4 1.338(7) . ?
C51 C52 1.372(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O3 1.243(7) . ?
C53 O4 1.253(7) . ?
C53 C54 1.504(8) . ?
C54 C59 1.373(9) . ?
C54 C55 1.393(9) . ?
C55 C56 1.356(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.370(12) . ?
C56 F5 1.379(9) . ?
C57 C58 1.370(11) . ?
C57 H57 0.9300 . ?
C58 F6 1.345(9) . ?
C58 C59 1.372(10) . ?
C59 H59 0.9300 . ?
C60 O1 1.244(8) . ?
C60 O2 1.265(8) . ?
C60 C61 1.474(10) . ?
C60 Cd1 2.754(7) . ?
C61 C66 1.379(10) . ?
C61 C62 1.407(10) . ?
C62 C63 1.373(12) . ?
C62 H62 0.9300 . ?
C63 F7 1.358(12) . ?
C63 C64 1.384(15) . ?
C64 C65 1.381(15) . ?
C64 H64 0.9300 . ?
C65 C66 1.348(12) . ?
C65 F8 1.353(12) . ?
C66 H66 0.9300 . ?
Cd1 O2 2.305(5) . ?
Cd1 O3 2.307(4) . ?
Cd1 N2 2.317(5) 1_244 ?
Cd1 N4 2.318(5) . ?
Cd1 O4 2.378(4) 2_465 ?
Cd1 O1 2.520(5) . ?
Cd2 O7 2.280(4) . ?
Cd2 O5 2.310(4) . ?
Cd2 N1 2.312(5) . ?
Cd2 N3 2.312(5) . ?
Cd2 O8 2.363(5) 2_776 ?
Cd2 O6 2.540(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
N2 C1 C2 123.0(6) . . ?
N2 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 120.9(6) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 116.0(6) . . ?
C2 C3 C6 121.9(6) . . ?
C4 C3 C6 122.1(6) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N2 C5 C4 123.7(6) . . ?
N2 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C3 127.0(6) . . ?
C7 C6 H6 116.5 . . ?
C3 C6 H6 116.5 . . ?
C6 C7 C8 128.5(6) . . ?
C6 C7 H7 115.7 . . ?
C8 C7 H7 115.7 . . ?
C12 C8 C9 116.7(6) . . ?
C12 C8 C7 124.4(6) . . ?
C9 C8 C7 118.9(6) . . ?
N6 C9 C8 125.7(6) . . ?
N6 C9 H9 117.2 . . ?
C8 C9 H9 117.2 . . ?
N6 C10 C11 125.1(7) . . ?
N6 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C12 117.4(6) . . ?
C10 C11 C13 118.7(6) . . ?
C12 C11 C13 123.9(6) . . ?
C8 C12 C11 119.8(6) . . ?
C8 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C11 129.5(7) . . ?
C14 C13 H13 115.3 . . ?
C11 C13 H13 115.3 . . ?
C13 C14 C15 127.7(7) . . ?
C13 C14 H14 116.1 . . ?
C15 C14 H14 116.1 . . ?
C19 C15 C16 117.5(6) . . ?
C19 C15 C14 120.7(7) . . ?
C16 C15 C14 121.7(6) . . ?
C15 C16 C17 118.6(6) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N1 C17 C16 124.3(7) . . ?
N1 C17 H17 117.8 . . ?
C16 C17 H17 117.8 . . ?
N1 C18 C19 123.6(6) . . ?
N1 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C15 C19 C18 120.1(7) . . ?
C15 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O6 C20 O5 122.8(7) . . ?
O6 C20 C21 119.2(7) . . ?
O5 C20 C21 117.9(7) . . ?
O6 C20 Cd2 66.8(4) . . ?
O5 C20 Cd2 56.3(3) . . ?
C21 C20 Cd2 168.8(5) . . ?
C22 C21 C26 119.3(8) . . ?
C22 C21 C20 121.6(7) . . ?
C26 C21 C20 118.8(7) . . ?
C23 C22 C21 121.2(9) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 124.0(10) . . ?
C22 C23 F1 120.7(11) . . ?
C24 C23 F1 115.1(11) . . ?
C23 C24 C25 115.9(10) . . ?
C23 C24 H24 122.1 . . ?
C25 C24 H24 122.1 . . ?
F2 C25 C24 119.9(12) . . ?
F2 C25 C26 116.4(12) . . ?
C24 C25 C26 123.7(11) . . ?
C21 C26 C25 115.9(9) . . ?
C21 C26 H26 122.0 . . ?
C25 C26 H26 122.0 . . ?
O8 C27 O7 122.3(6) . . ?
O8 C27 C28 120.1(6) . . ?
O7 C27 C28 117.6(6) . . ?
C33 C28 C29 121.3(6) . . ?
C33 C28 C27 120.3(6) . . ?
C29 C28 C27 118.4(6) . . ?
C28 C29 C30 117.1(6) . . ?
C28 C29 H29 121.4 . . ?
C30 C29 H29 121.4 . . ?
C31 C30 F3 118.7(7) . . ?
C31 C30 C29 123.5(7) . . ?
F3 C30 C29 117.8(7) . . ?
C30 C31 C32 116.9(7) . . ?
C30 C31 H31 121.5 . . ?
C32 C31 H31 121.5 . . ?
C31 C32 C33 123.9(7) . . ?
C31 C32 F4 117.7(7) . . ?
C33 C32 F4 118.3(7) . . ?
C32 C33 C28 117.3(6) . . ?
C32 C33 H33 121.4 . . ?
C28 C33 H33 121.4 . . ?
N3 C34 C35 123.8(6) . . ?
N3 C34 H34 118.1 . . ?
C35 C34 H34 118.1 . . ?
C36 C35 C34 119.9(6) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 116.7(6) . . ?
C35 C36 C39 120.0(6) . . ?
C37 C36 C39 123.4(6) . . ?
C36 C37 C38 119.8(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
N3 C38 C37 123.9(6) . . ?
N3 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
C40 C39 C36 123.6(6) . . ?
C40 C39 H39 118.2 . . ?
C36 C39 H39 118.2 . . ?
C39 C40 C41 129.3(6) . . ?
C39 C40 H40 115.3 . . ?
C41 C40 H40 115.3 . . ?
C42 C41 C45 116.6(6) . . ?
C42 C41 C40 118.8(6) . . ?
C45 C41 C40 124.6(6) . . ?
N5 C42 C41 125.6(6) . . ?
N5 C42 H42 117.2 . . ?
C41 C42 H42 117.2 . . ?
N5 C43 C44 125.3(6) . . ?
N5 C43 H43 117.3 . . ?
C44 C43 H43 117.3 . . ?
C45 C44 C43 116.5(6) . . ?
C45 C44 C46 121.0(6) . . ?
C43 C44 C46 122.5(6) . . ?
C44 C45 C41 120.2(6) . . ?
C44 C45 H45 119.9 . . ?
C41 C45 H45 119.9 . . ?
C47 C46 C44 128.0(7) . . ?
C47 C46 H46 116.0 . . ?
C44 C46 H46 116.0 . . ?
C46 C47 C48 126.8(6) . . ?
C46 C47 H47 116.6 . . ?
C48 C47 H47 116.6 . . ?
C52 C48 C49 116.1(6) . . ?
C52 C48 C47 123.5(6) . . ?
C49 C48 C47 120.4(6) . . ?
C50 C49 C48 119.4(6) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
N4 C50 C49 123.9(6) . . ?
N4 C50 H50 118.0 . . ?
C49 C50 H50 118.0 . . ?
N4 C51 C52 122.5(6) . . ?
N4 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C48 121.1(6) . . ?
C51 C52 H52 119.4 . . ?
C48 C52 H52 119.4 . . ?
O3 C53 O4 122.6(6) . . ?
O3 C53 C54 118.6(6) . . ?
O4 C53 C54 118.7(6) . . ?
C59 C54 C55 120.1(7) . . ?
C59 C54 C53 122.1(6) . . ?
C55 C54 C53 117.7(7) . . ?
C56 C55 C54 118.5(8) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
C55 C56 C57 123.6(8) . . ?
C55 C56 F5 119.0(10) . . ?
C57 C56 F5 117.4(9) . . ?
C58 C57 C56 115.8(8) . . ?
C58 C57 H57 122.1 . . ?
C56 C57 H57 122.1 . . ?
F6 C58 C57 117.1(8) . . ?
F6 C58 C59 119.1(8) . . ?
C57 C58 C59 123.7(9) . . ?
C58 C59 C54 118.2(7) . . ?
C58 C59 H59 120.9 . . ?
C54 C59 H59 120.9 . . ?
O1 C60 O2 122.2(7) . . ?
O1 C60 C61 120.7(7) . . ?
O2 C60 C61 117.1(7) . . ?
O1 C60 Cd1 66.1(4) . . ?
O2 C60 Cd1 56.2(4) . . ?
C61 C60 Cd1 172.6(6) . . ?
C66 C61 C62 119.2(8) . . ?
C66 C61 C60 121.8(8) . . ?
C62 C61 C60 119.0(8) . . ?
C63 C62 C61 117.7(10) . . ?
C63 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
F7 C63 C62 117.0(13) . . ?
F7 C63 C64 119.2(12) . . ?
C62 C63 C64 123.8(12) . . ?
C65 C64 C63 115.7(11) . . ?
C65 C64 H64 122.1 . . ?
C63 C64 H64 122.1 . . ?
C66 C65 F8 120.4(14) . . ?
C66 C65 C64 123.0(12) . . ?
F8 C65 C64 116.6(12) . . ?
C65 C66 C61 120.5(10) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
O2 Cd1 O3 144.71(17) . . ?
O2 Cd1 N2 93.65(18) . 1_244 ?
O3 Cd1 N2 92.05(17) . 1_244 ?
O2 Cd1 N4 86.39(18) . . ?
O3 Cd1 N4 91.79(17) . . ?
N2 Cd1 N4 173.26(18) 1_244 . ?
O2 Cd1 O4 87.19(16) . 2_465 ?
O3 Cd1 O4 127.88(17) . 2_465 ?
N2 Cd1 O4 87.20(17) 1_244 2_465 ?
N4 Cd1 O4 86.07(17) . 2_465 ?
O2 Cd1 O1 53.93(16) . . ?
O3 Cd1 O1 92.05(17) . . ?
N2 Cd1 O1 84.99(17) 1_244 . ?
N4 Cd1 O1 100.40(17) . . ?
O4 Cd1 O1 139.56(16) 2_465 . ?
O2 Cd1 C60 27.15(18) . . ?
O3 Cd1 C60 118.2(2) . . ?
N2 Cd1 C60 90.27(18) 1_244 . ?
N4 Cd1 C60 92.79(19) . . ?
O4 Cd1 C60 113.9(2) 2_465 . ?
O1 Cd1 C60 26.82(17) . . ?
O7 Cd2 O5 145.22(17) . . ?
O7 Cd2 N1 88.46(18) . . ?
O5 Cd2 N1 91.98(17) . . ?
O7 Cd2 N3 95.28(17) . . ?
O5 Cd2 N3 88.50(17) . . ?
N1 Cd2 N3 172.73(18) . . ?
O7 Cd2 O8 125.58(16) . 2_776 ?
O5 Cd2 O8 89.18(16) . 2_776 ?
N1 Cd2 O8 88.20(17) . 2_776 ?
N3 Cd2 O8 84.55(17) . 2_776 ?
O7 Cd2 O6 91.54(16) . . ?
O5 Cd2 O6 53.74(15) . . ?
N1 Cd2 O6 94.51(17) . . ?
N3 Cd2 O6 91.63(16) . . ?
O8 Cd2 O6 142.87(16) 2_776 . ?
O7 Cd2 C20 118.3(2) . . ?
O5 Cd2 C20 27.06(17) . . ?
N1 Cd2 C20 95.36(18) . . ?
N3 Cd2 C20 88.37(18) . . ?
O8 Cd2 C20 116.1(2) 2_776 . ?
O6 Cd2 C20 26.79(17) . . ?
C17 N1 C18 115.8(6) . . ?
C17 N1 Cd2 119.6(5) . . ?
C18 N1 Cd2 124.3(4) . . ?
C5 N2 C1 116.6(5) . . ?
C5 N2 Cd1 120.6(4) . 1_866 ?
C1 N2 Cd1 122.0(4) . 1_866 ?
C38 N3 C34 115.9(5) . . ?
C38 N3 Cd2 120.9(4) . . ?
C34 N3 Cd2 123.1(4) . . ?
C50 N4 C51 116.8(5) . . ?
C50 N4 Cd1 121.0(4) . . ?
C51 N4 Cd1 122.2(4) . . ?
C43 N5 C42 115.7(6) . . ?
C9 N6 C10 115.3(6) . . ?
C60 O1 Cd1 87.1(4) . . ?
C60 O2 Cd1 96.6(5) . . ?
C53 O3 Cd1 101.1(4) . . ?
C53 O4 Cd1 171.6(5) . 2_465 ?
C20 O5 Cd2 96.6(4) . . ?
C20 O6 Cd2 86.4(4) . . ?
C27 O7 Cd2 102.8(4) . . ?
C27 O8 Cd2 165.0(5) . 2_776 ?

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
N2 C1 C2 C3 0.8(12) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C1 C2 C3 C6 177.4(6) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C6 C3 C4 C5 -177.8(7) . . . . ?
C3 C4 C5 N2 0.1(12) . . . . ?
C2 C3 C6 C7 -178.0(7) . . . . ?
C4 C3 C6 C7 0.1(11) . . . . ?
C3 C6 C7 C8 179.1(6) . . . . ?
C6 C7 C8 C12 -3.8(12) . . . . ?
C6 C7 C8 C9 176.6(7) . . . . ?
C12 C8 C9 N6 2.7(12) . . . . ?
C7 C8 C9 N6 -177.7(8) . . . . ?
N6 C10 C11 C12 1.2(12) . . . . ?
N6 C10 C11 C13 -179.1(7) . . . . ?
C9 C8 C12 C11 -1.9(10) . . . . ?
C7 C8 C12 C11 178.5(7) . . . . ?
C10 C11 C12 C8 0.2(10) . . . . ?
C13 C11 C12 C8 -179.6(6) . . . . ?
C10 C11 C13 C14 173.3(8) . . . . ?
C12 C11 C13 C14 -7.0(12) . . . . ?
C11 C13 C14 C15 179.7(7) . . . . ?
C13 C14 C15 C19 -176.9(8) . . . . ?
C13 C14 C15 C16 5.6(12) . . . . ?
C19 C15 C16 C17 0.0(10) . . . . ?
C14 C15 C16 C17 177.5(6) . . . . ?
C15 C16 C17 N1 -0.7(11) . . . . ?
C16 C15 C19 C18 0.6(10) . . . . ?
C14 C15 C19 C18 -177.0(6) . . . . ?
N1 C18 C19 C15 -0.6(11) . . . . ?
O6 C20 C21 C22 2.2(9) . . . . ?
O5 C20 C21 C22 -174.2(6) . . . . ?
Cd2 C20 C21 C22 -118(3) . . . . ?
O6 C20 C21 C26 176.1(6) . . . . ?
O5 C20 C21 C26 -0.3(9) . . . . ?
Cd2 C20 C21 C26 56(3) . . . . ?
C26 C21 C22 C23 1.9(10) . . . . ?
C20 C21 C22 C23 175.8(6) . . . . ?
C21 C22 C23 C24 -3.0(13) . . . . ?
C21 C22 C23 F1 -177.2(6) . . . . ?
C22 C23 C24 C25 1.6(15) . . . . ?
F1 C23 C24 C25 176.1(8) . . . . ?
C23 C24 C25 F2 -179.9(9) . . . . ?
C23 C24 C25 C26 0.8(16) . . . . ?
C22 C21 C26 C25 0.4(11) . . . . ?
C20 C21 C26 C25 -173.7(7) . . . . ?
F2 C25 C26 C21 178.9(8) . . . . ?
C24 C25 C26 C21 -1.7(14) . . . . ?
O8 C27 C28 C33 0.6(9) . . . . ?
O7 C27 C28 C33 -179.5(5) . . . . ?
O8 C27 C28 C29 -176.1(5) . . . . ?
O7 C27 C28 C29 3.8(8) . . . . ?
C33 C28 C29 C30 1.5(9) . . . . ?
C27 C28 C29 C30 178.1(6) . . . . ?
C28 C29 C30 C31 -1.2(11) . . . . ?
C28 C29 C30 F3 178.5(6) . . . . ?
F3 C30 C31 C32 -179.7(6) . . . . ?
C29 C30 C31 C32 -0.1(12) . . . . ?
C30 C31 C32 C33 1.1(11) . . . . ?
C30 C31 C32 F4 179.3(7) . . . . ?
C31 C32 C33 C28 -0.8(11) . . . . ?
F4 C32 C33 C28 -179.0(6) . . . . ?
C29 C28 C33 C32 -0.6(9) . . . . ?
C27 C28 C33 C32 -177.1(6) . . . . ?
N3 C34 C35 C36 -0.8(10) . . . . ?
C34 C35 C36 C37 1.7(10) . . . . ?
C34 C35 C36 C39 -177.2(6) . . . . ?
C35 C36 C37 C38 -1.1(10) . . . . ?
C39 C36 C37 C38 177.8(6) . . . . ?
C36 C37 C38 N3 -0.6(10) . . . . ?
C35 C36 C39 C40 178.2(7) . . . . ?
C37 C36 C39 C40 -0.6(11) . . . . ?
C36 C39 C40 C41 -177.9(6) . . . . ?
C39 C40 C41 C42 -178.6(7) . . . . ?
C39 C40 C41 C45 1.9(12) . . . . ?
C45 C41 C42 N5 -1.5(11) . . . . ?
C40 C41 C42 N5 179.0(7) . . . . ?
N5 C43 C44 C45 -1.3(11) . . . . ?
N5 C43 C44 C46 -179.9(7) . . . . ?
C43 C44 C45 C41 -0.2(9) . . . . ?
C46 C44 C45 C41 178.5(6) . . . . ?
C42 C41 C45 C44 1.4(9) . . . . ?
C40 C41 C45 C44 -179.1(6) . . . . ?
C45 C44 C46 C47 171.2(7) . . . . ?
C43 C44 C46 C47 -10.2(12) . . . . ?
C44 C46 C47 C48 177.4(7) . . . . ?
C46 C47 C48 C52 2.7(12) . . . . ?
C46 C47 C48 C49 -175.8(7) . . . . ?
C52 C48 C49 C50 -2.1(10) . . . . ?
C47 C48 C49 C50 176.5(7) . . . . ?
C48 C49 C50 N4 -0.2(11) . . . . ?
N4 C51 C52 C48 0.5(11) . . . . ?
C49 C48 C52 C51 1.9(10) . . . . ?
C47 C48 C52 C51 -176.6(6) . . . . ?
O3 C53 C54 C59 176.4(7) . . . . ?
O4 C53 C54 C59 -3.5(10) . . . . ?
O3 C53 C54 C55 -0.3(10) . . . . ?
O4 C53 C54 C55 179.8(7) . . . . ?
C59 C54 C55 C56 1.4(13) . . . . ?
C53 C54 C55 C56 178.1(8) . . . . ?
C54 C55 C56 C57 0.2(17) . . . . ?
C54 C55 C56 F5 -178.4(9) . . . . ?
C55 C56 C57 C58 -0.7(18) . . . . ?
F5 C56 C57 C58 177.9(10) . . . . ?
C56 C57 C58 F6 -177.3(10) . . . . ?
C56 C57 C58 C59 -0.4(17) . . . . ?
F6 C58 C59 C54 178.7(8) . . . . ?
C57 C58 C59 C54 1.9(15) . . . . ?
C55 C54 C59 C58 -2.3(12) . . . . ?
C53 C54 C59 C58 -178.9(7) . . . . ?
O1 C60 C61 C66 178.2(7) . . . . ?
O2 C60 C61 C66 -2.5(10) . . . . ?
O1 C60 C61 C62 -0.4(10) . . . . ?
O2 C60 C61 C62 179.0(6) . . . . ?
C66 C61 C62 C63 -1.3(11) . . . . ?
C60 C61 C62 C63 177.2(7) . . . . ?
C61 C62 C63 F7 179.5(8) . . . . ?
C61 C62 C63 C64 -0.4(16) . . . . ?
F7 C63 C64 C65 -178.1(10) . . . . ?
C62 C63 C64 C65 1.7(18) . . . . ?
C63 C64 C65 C66 -1.4(18) . . . . ?
C63 C64 C65 F8 178.4(9) . . . . ?
F8 C65 C66 C61 179.9(8) . . . . ?
C64 C65 C66 C61 -0.3(16) . . . . ?
C62 C61 C66 C65 1.7(12) . . . . ?
C60 C61 C66 C65 -176.9(7) . . . . ?
C16 C17 N1 C18 0.8(10) . . . . ?
C16 C17 N1 Cd2 -173.7(5) . . . . ?
C19 C18 N1 C17 -0.2(10) . . . . ?
C19 C18 N1 Cd2 174.0(5) . . . . ?
C4 C5 N2 C1 -0.2(11) . . . . ?
C4 C5 N2 Cd1 169.8(6) . . . 1_866 ?
C2 C1 N2 C5 -0.2(10) . . . . ?
C2 C1 N2 Cd1 -170.1(6) . . . 1_866 ?
C37 C38 N3 C34 1.6(10) . . . . ?
C37 C38 N3 Cd2 178.4(5) . . . . ?
C35 C34 N3 C38 -0.8(10) . . . . ?
C35 C34 N3 Cd2 -177.6(5) . . . . ?
C49 C50 N4 C51 2.6(10) . . . . ?
C49 C50 N4 Cd1 -177.3(5) . . . . ?
C52 C51 N4 C50 -2.8(10) . . . . ?
C52 C51 N4 Cd1 177.1(5) . . . . ?
C44 C43 N5 C42 1.3(12) . . . . ?
C41 C42 N5 C43 0.2(11) . . . . ?
C8 C9 N6 C10 -1.4(13) . . . . ?
C11 C10 N6 C9 -0.6(13) . . . . ?
O2 C60 O1 Cd1 4.1(6) . . . . ?
C61 C60 O1 Cd1 -176.5(5) . . . . ?
O1 C60 O2 Cd1 -4.6(7) . . . . ?
C61 C60 O2 Cd1 176.1(5) . . . . ?
O4 C53 O3 Cd1 -0.2(7) . . . . ?
C54 C53 O3 Cd1 180.0(5) . . . . ?
O6 C20 O5 Cd2 -7.4(7) . . . . ?
C21 C20 O5 Cd2 168.9(4) . . . . ?
O5 C20 O6 Cd2 6.7(6) . . . . ?
C21 C20 O6 Cd2 -169.5(5) . . . . ?
O8 C27 O7 Cd2 7.9(7) . . . . ?
C28 C27 O7 Cd2 -172.0(4) . . . . ?
O7 C27 O8 Cd2 -130.8(15) . . . 2_776 ?
C28 C27 O8 Cd2 49.1(19) . . . 2_776 ?

_refine_diff_density_max         1.136
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_CP3
_database_code_depnum_ccdc_archive 'CCDC 2033937'
loop_
_audit_author_name
_audit_author_address
'Hu Fei-Long' 'guangxi University for nationalities'
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H63 Cd3 Cl7 N6 O15'
_chemical_formula_weight         2029.79

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'
Cd Cd -0.8075 1.2024 '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                   11.3948(13)
_cell_length_b                   19.656(2)
_cell_length_c                   21.412(3)
_cell_angle_alpha                67.534(2)
_cell_angle_beta                 90.301(3)
_cell_angle_gamma                73.15
_cell_volume                     4204.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    8063
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.23

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.044
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36877
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             14361
_reflns_number_gt                8718
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1084P)²+30.3475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14361
_refine_ls_number_parameters     1074
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2481
_refine_ls_wR_factor_gt          0.2072
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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
C2 C 0.5911(17) 0.4405(9) -0.1791(8) 0.090(5) Uani 1 1 d . . . . .
H2 H 0.587637 0.470669 -0.153145 0.108 Uiso 1 1 calc R U . . .
C3 C 0.6578(14) 0.3628(8) -0.1529(7) 0.070(4) Uani 1 1 d . . . . .
H3 H 0.701477 0.339589 -0.108177 0.084 Uiso 1 1 calc R U . . .
C4 C 0.6636(10) 0.3172(7) -0.1896(6) 0.049(3) Uani 1 1 d . . . . .
C5 C 0.6013(12) 0.3518(8) -0.2528(6) 0.061(3) Uani 1 1 d . . . . .
H5 H 0.603920 0.321432 -0.278552 0.073 Uiso 1 1 calc R U . . .
C6 C 0.5339(12) 0.4293(8) -0.2818(7) 0.065(4) Uani 1 1 d . . . . .
H6 H 0.491188 0.452084 -0.326778 0.078 Uiso 1 1 calc R U . . .
C7 C 0.9083(11) -0.0749(8) -0.0539(6) 0.050(3) Uani 1 1 d . . . . .
C8 C 0.9152(11) -0.1551(7) -0.0452(6) 0.050(3) Uani 1 1 d . . . . .
C9 C 1.0001(13) -0.2197(8) 0.0051(7) 0.061(3) Uani 1 1 d . . . . .
H9 H 1.057817 -0.212294 0.031993 0.074 Uiso 1 1 calc R U . . .
C10 C 1.0026(16) -0.2948(9) 0.0169(8) 0.078(4) Uani 1 1 d . . . . .
H10 H 1.060565 -0.338134 0.051837 0.093 Uiso 1 1 calc R U . . .
C11 C 0.9218(18) -0.3050(10) -0.0217(9) 0.084(5) Uani 1 1 d . . . . .
C12 C 0.8357(17) -0.2416(11) -0.0746(8) 0.083(5) Uani 1 1 d . . . . .
H12 H 0.780712 -0.250465 -0.101943 0.100 Uiso 1 1 calc R U . . .
C13 C 0.8317(13) -0.1653(9) -0.0866(7) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.774219 -0.121981 -0.121790 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6090(10) -0.0076(6) 0.0796(5) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.564195 -0.043287 0.086814 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6066(9) 0.0296(6) 0.1238(5) 0.038(2) Uani 1 1 d . . . . .
C17 C 0.6718(11) 0.0825(7) 0.1073(6) 0.056(3) Uani 1 1 d . . . . .
H17 H 0.671957 0.110389 0.135022 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7362(10) 0.0958(7) 0.0518(6) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.779847 0.132362 0.042502 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5432(10) 0.0162(6) 0.1837(5) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.562275 0.037244 0.214179 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4615(10) -0.0219(6) 0.2009(5) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.438985 -0.042013 0.170427 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4030(9) -0.0355(6) 0.2643(5) 0.039(2) Uani 1 1 d . . . . .
C22 C 0.3359(9) -0.0882(6) 0.2834(5) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.323792 -0.113127 0.254811 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2872(10) -0.1035(6) 0.3452(5) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.3048(9) -0.0651(6) 0.3844(6) 0.043(3) Uani 1 1 d . . . . .
H24 H 0.273436 -0.076486 0.426989 0.052 Uiso 1 1 calc R U . . .
C25 C 0.4104(10) 0.0028(7) 0.3062(6) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.450390 0.041425 0.291674 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2154(11) -0.1582(7) 0.3702(6) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.186396 -0.164679 0.412972 0.064 Uiso 1 1 calc R U . . .
C27 C 0.1874(12) -0.1992(7) 0.3385(6) 0.057(3) Uani 1 1 d . . . . .
H27 H 0.217417 -0.194325 0.296252 0.068 Uiso 1 1 calc R U . . .
C28 C 0.1126(10) -0.2517(6) 0.3650(6) 0.047(3) Uani 1 1 d . . . . .
C29 C 0.0592(11) -0.2610(6) 0.4242(6) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.072514 -0.234996 0.451670 0.060 Uiso 1 1 calc R U . . .
C30 C -0.0130(10) -0.3082(6) 0.4424(6) 0.047(3) Uani 1 1 d . . . . .
H30 H -0.047822 -0.315206 0.483777 0.057 Uiso 1 1 calc R U . . .
C31 C 0.0160(11) -0.3365(6) 0.3483(6) 0.050(3) Uani 1 1 d . . . . .
H31 H 0.001523 -0.363047 0.321608 0.060 Uiso 1 1 calc R U . . .
C32 C 0.0907(11) -0.2907(6) 0.3271(6) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.127178 -0.285940 0.286491 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1649(11) 0.1909(9) 0.3421(7) 0.061(3) Uani 1 1 d . . . . .
C34 C 0.0683(11) 0.2640(7) 0.2967(7) 0.057(3) Uani 1 1 d . . . . .
C35 C 0.0602(15) 0.2895(9) 0.2265(7) 0.078(4) Uani 1 1 d . . . . .
H35 H 0.116810 0.259067 0.207519 0.094 Uiso 1 1 calc R U . . .
C36 C -0.0241(15) 0.3552(10) 0.1842(9) 0.086(5) Uani 1 1 d . . . . .
H36 H -0.027631 0.370044 0.136345 0.103 Uiso 1 1 calc R U . . .
C37 C -0.1050(14) 0.4009(9) 0.2099(8) 0.076(4) Uani 1 1 d . . . . .
C38 C -0.0988(14) 0.3799(9) 0.2810(8) 0.072(4) Uani 1 1 d . . . . .
H38 H -0.151950 0.412910 0.299009 0.086 Uiso 1 1 calc R U . . .
C39 C -0.0144(12) 0.3110(8) 0.3234(7) 0.060(3) Uani 1 1 d . . . . .
H39 H -0.011805 0.294806 0.371428 0.072 Uiso 1 1 calc R U . . .
C40 C 0.3462(11) -0.0486(6) 0.5771(6) 0.046(3) Uani 1 1 d . . . . .
C41 C 0.2428(10) -0.0581(6) 0.6214(6) 0.045(3) Uani 1 1 d . . . . .
C42 C 0.1211(11) -0.0267(7) 0.5926(6) 0.054(3) Uani 1 1 d . . . . .
H42 H 0.101617 0.002397 0.544749 0.065 Uiso 1 1 calc R U . . .
C43 C 0.0270(12) -0.0364(8) 0.6317(7) 0.068(4) Uani 1 1 d . . . . .
H43 H -0.056907 -0.014226 0.611434 0.082 Uiso 1 1 calc R U . . .
C44 C 0.0578(10) -0.0794(7) 0.7012(7) 0.057(3) Uani 1 1 d . . . . .
C45 C 0.1798(13) -0.1129(9) 0.7324(6) 0.070(4) Uani 1 1 d . . . . .
H45 H 0.199834 -0.141706 0.780283 0.084 Uiso 1 1 calc R U . . .
C46 C 0.2715(11) -0.1021(8) 0.6897(6) 0.065(4) Uani 1 1 d . . . . .
H46 H 0.356020 -0.126040 0.708928 0.078 Uiso 1 1 calc R U . . .
C47 C 0.0264(12) 0.0651(7) 0.8065(6) 0.061(3) Uani 1 1 d . . . . .
H47 H -0.021380 0.032547 0.806919 0.073 Uiso 1 1 calc R U . . .
C48 C 0.1016(12) 0.0822(7) 0.7553(6) 0.059(3) Uani 1 1 d . . . . .
H48 H 0.107846 0.059229 0.723064 0.071 Uiso 1 1 calc R U . . .
C49 C 0.1669(10) 0.1323(6) 0.7515(6) 0.048(3) Uani 1 1 d . . . . .
C50 C 0.1591(11) 0.1605(7) 0.8012(6) 0.052(3) Uani 1 1 d . . . . .
H50 H 0.203664 0.194561 0.800991 0.063 Uiso 1 1 calc R U . . .
C51 C 0.0867(11) 0.1392(7) 0.8513(6) 0.056(3) Uani 1 1 d . . . . .
H51 H 0.084258 0.158743 0.885704 0.068 Uiso 1 1 calc R U . . .
C52 C 0.2419(10) 0.1578(6) 0.6956(6) 0.048(3) Uani 1 1 d . . . . .
H52 H 0.290300 0.188673 0.698669 0.058 Uiso 1 1 calc R U . . .
C53 C 0.2453(11) 0.1404(7) 0.6432(6) 0.054(3) Uani 1 1 d . . . . .
H53 H 0.195870 0.109258 0.642175 0.065 Uiso 1 1 calc R U . . .
C54 C 0.3152(10) 0.1621(6) 0.5841(5) 0.042(2) Uani 1 1 d . . . . .
C55 C 0.3106(11) 0.1306(7) 0.5384(6) 0.058(3) Uani 1 1 d . . . . .
H55 H 0.256479 0.100373 0.545126 0.070 Uiso 1 1 calc R U . . .
C56 C 0.4458(10) 0.1839(6) 0.4758(6) 0.047(3) Uani 1 1 d . . . . .
H56 H 0.495276 0.189289 0.439754 0.056 Uiso 1 1 calc R U . . .
C57 C 0.4517(10) 0.2237(6) 0.5156(6) 0.045(3) Uani 1 1 d . . . . .
C58 C 0.3885(10) 0.2107(6) 0.5729(6) 0.045(3) Uani 1 1 d . . . . .
H58 H 0.395261 0.234406 0.603451 0.054 Uiso 1 1 calc R U . . .
C59 C 0.5240(10) 0.2760(6) 0.4974(6) 0.048(3) Uani 1 1 d . . . . .
H59 H 0.566254 0.278928 0.458745 0.058 Uiso 1 1 calc R U . . .
C60 C 0.5383(10) 0.3203(6) 0.5284(6) 0.050(3) Uani 1 1 d . . . . .
H60 H 0.496220 0.317026 0.567121 0.059 Uiso 1 1 calc R U . . .
C61 C 0.6109(10) 0.3735(6) 0.5103(6) 0.045(3) Uani 1 1 d . . . . .
C62 C 0.6239(11) 0.4116(7) 0.5516(6) 0.052(3) Uani 1 1 d . . . . .
H62 H 0.587216 0.402184 0.592559 0.062 Uiso 1 1 calc R U . . .
C63 C 0.6901(12) 0.4628(7) 0.5328(6) 0.059(3) Uani 1 1 d . . . . .
H63 H 0.696195 0.489039 0.561229 0.071 Uiso 1 1 calc R U . . .
C64 C 0.7326(11) 0.4425(7) 0.4373(6) 0.054(3) Uani 1 1 d . . . . .
H64 H 0.768930 0.453866 0.396247 0.064 Uiso 1 1 calc R U . . .
C65 C 0.6681(11) 0.3899(6) 0.4529(6) 0.052(3) Uani 1 1 d . . . . .
H65 H 0.663297 0.364731 0.423295 0.063 Uiso 1 1 calc R U . . .
C66 C 0.8628(10) 0.5653(6) 0.5713(6) 0.042(3) Uani 1 1 d . . . . .
C67 C 0.8489(10) 0.5626(6) 0.6411(5) 0.039(2) Uani 1 1 d . . . . .
C68 C 0.7448(13) 0.6121(8) 0.6530(7) 0.067(4) Uani 1 1 d . . . . .
H68 H 0.683844 0.649141 0.615869 0.081 Uiso 1 1 calc R U . . .
C69 C 0.7289(14) 0.6078(9) 0.7191(7) 0.078(4) Uani 1 1 d . . . . .
H69 H 0.659962 0.643244 0.726855 0.094 Uiso 1 1 calc R U . . .
C70 C 0.8148(14) 0.5515(9) 0.7724(7) 0.070(4) Uani 1 1 d . . . . .
C71 C 0.9175(13) 0.5033(7) 0.7631(6) 0.060(3) Uani 1 1 d . . . . .
H71 H 0.977189 0.466034 0.800704 0.072 Uiso 1 1 calc R U . . .
C72 C 0.9343(11) 0.5092(7) 0.6963(6) 0.054(3) Uani 1 1 d . . . . .
H72 H 1.006459 0.475415 0.689165 0.065 Uiso 1 1 calc R U . . .
C73 C 0.7125(10) 0.6490(6) 0.3110(6) 0.041(2) Uani 1 1 d . . . . .
C74 C 0.6791(10) 0.6908(6) 0.2379(6) 0.044(3) Uani 1 1 d . . . . .
C75 C 0.7480(13) 0.6639(8) 0.1934(6) 0.068(4) Uani 1 1 d . . . . .
H75 H 0.812522 0.615613 0.211199 0.082 Uiso 1 1 calc R U . . .
C76 C 0.7237(13) 0.7064(9) 0.1244(7) 0.081(5) Uani 1 1 d . . . . .
H76 H 0.775742 0.690225 0.094848 0.097 Uiso 1 1 calc R U . . .
C77 C 0.6220(12) 0.7736(7) 0.0980(6) 0.064(4) Uani 1 1 d . . . . .
C78 C 0.5484(11) 0.7982(7) 0.1402(6) 0.052(3) Uani 1 1 d . . . . .
H78 H 0.477636 0.843071 0.121866 0.063 Uiso 1 1 calc R U . . .
C79 C 0.5777(11) 0.7576(7) 0.2093(6) 0.052(3) Uani 1 1 d . . . . .
H79 H 0.527337 0.775689 0.238516 0.063 Uiso 1 1 calc R U . . .
C81 C 0.4340(17) 0.2320(12) 0.1918(9) 0.090(5) Uani 1 1 d . . . . .
C87 C 0.6759(9) 0.0073(6) 0.0259(6) 0.044(3) Uani 1 1 d . . . . .
H87 H 0.677872 -0.020192 -0.002326 0.052 Uiso 1 1 calc R U . . .
C88 C 0.7340(11) 0.2306(7) -0.1550(7) 0.056(3) Uani 1 1 d . . . . .
C90 C 0.553(2) 0.3234(15) 0.1672(13) 0.141(8) Uani 1 1 d . . . . .
H90 H 0.547983 0.322163 0.211811 0.169 Uiso 1 1 calc R U . . .
C91 C 0.614(3) 0.3709(17) 0.1194(14) 0.166(9) Uani 1 1 d . U . . .
H91 H 0.646410 0.404217 0.131275 0.199 Uiso 1 1 calc R U . . .
C92 C 0.624(3) 0.3686(16) 0.0556(12) 0.159(8) Uani 1 1 d . U . . .
C93 C 0.577(3) 0.3283(16) 0.0341(14) 0.190(11) Uani 1 1 d . U . . .
H93 H 0.584153 0.329976 -0.010591 0.227 Uiso 1 1 calc R U . . .
C94 C 0.514(3) 0.280(2) 0.0806(14) 0.192(14) Uani 1 1 d . . . . .
H94 H 0.479373 0.248876 0.066974 0.230 Uiso 1 1 calc R U . . .
C95 C 0.5041(18) 0.2801(11) 0.1453(10) 0.095(5) Uani 1 1 d . . . . .
C96 C 0.1664(18) 0.8060(11) 0.5690(12) 0.115(7) Uani 1 1 d . . . . .
H96A H 0.225005 0.832773 0.547144 0.173 Uiso 1 1 calc R U . . .
H96B H 0.200522 0.750770 0.577999 0.173 Uiso 1 1 calc R U . . .
H96C H 0.152258 0.811757 0.612050 0.173 Uiso 1 1 calc R U . . .
C233 C 0.5296(13) 0.4730(8) -0.2443(7) 0.069(4) Uani 1 1 d . . . . .
Cd1 Cd 0.84988(7) 0.56936(4) 0.44130(4) 0.0413(2) Uani 1 1 d . . . . .
Cd2 Cd 0.36315(7) 0.06611(5) 0.42306(4) 0.0469(2) Uani 1 1 d . . . . .
Cd3 Cd 0.87166(7) 0.07701(5) -0.07241(4) 0.0462(2) Uani 1 1 d . . . . .
Cl1 Cl -0.2133(5) 0.4892(3) 0.1576(2) 0.1025(14) Uani 1 1 d . . . . .
Cl2 Cl -0.0592(3) -0.0915(2) 0.7533(2) 0.0854(12) Uani 1 1 d . . . . .
Cl3 Cl 0.7945(4) 0.5464(3) 0.85493(19) 0.0906(12) Uani 1 1 d . . . . .
Cl4 Cl 0.5893(4) 0.8268(3) 0.01106(19) 0.1005(15) Uani 1 1 d . . . . .
Cl5 Cl 0.4405(4) 0.5715(2) -0.2788(2) 0.0946(13) Uani 1 1 d . . . . .
Cl6 Cl 0.9180(6) -0.3975(3) -0.0068(3) 0.1213(19) Uani 1 1 d . . . . .
Cl7 Cl 0.6950(10) 0.4303(5) -0.0010(4) 0.205(4) Uani 1 1 d . . . . .
N1 N 0.0188(8) 0.0925(5) 0.8548(4) 0.047(2) Uani 1 1 d . . . . .
N2 N 0.7390(8) 0.0585(5) 0.0106(4) 0.046(2) Uani 1 1 d . . . . .
N3 N 0.3657(8) -0.0109(5) 0.3647(4) 0.046(2) Uani 1 1 d . . . . .
N4 N 0.3736(8) 0.1369(5) 0.4846(5) 0.050(2) Uani 1 1 d . . . . .
N5 N 0.7461(8) 0.4779(5) 0.4772(5) 0.044(2) Uani 1 1 d . . . . .
N6 N -0.0377(8) -0.3453(5) 0.4056(4) 0.046(2) Uani 1 1 d . . . . .
O1 O 0.8293(8) -0.0180(5) -0.1002(4) 0.055(2) Uani 1 1 d . . . . .
O2 O 0.9789(7) -0.0641(5) -0.0153(4) 0.0512(19) Uani 1 1 d . . . . .
O3 O 0.7296(7) 0.1883(5) -0.1847(4) 0.062(2) Uani 1 1 d . . . . .
O4 O 0.7925(8) 0.2049(5) -0.0963(4) 0.058(2) Uani 1 1 d . . . . .
O5 O 0.2711(8) 0.1725(5) 0.3222(4) 0.069(2) Uani 1 1 d . . . . .
O6 O 0.1448(8) 0.1514(6) 0.3994(5) 0.072(3) Uani 1 1 d . . . . .
O7 O 0.3164(7) -0.0228(5) 0.5142(4) 0.055(2) Uani 1 1 d . . . . .
O8 O 0.7770(7) 0.6115(4) 0.5243(4) 0.0469(18) Uani 1 1 d . . . . .
O9 O 0.6573(7) 0.6745(4) 0.3512(4) 0.0524(19) Uani 1 1 d . . . . .
O10 O 0.8047(7) 0.5862(4) 0.3324(4) 0.0522(19) Uani 1 1 d . . . . .
O14 O 0.0535(12) 0.8385(8) 0.5255(6) 0.100(4) Uani 1 1 d . . . . .
H14 H -0.002251 0.825051 0.547762 0.151 Uiso 1 1 calc R U . . .
O15 O 0.4491(7) -0.0659(5) 0.6078(4) 0.056(2) Uani 1 1 d . . . . .
O17 O 0.4042(17) 0.1853(9) 0.1835(9) 0.152(6) Uani 1 1 d . . . . .
O18 O 0.9571(7) 0.5217(4) 0.5608(4) 0.0512(19) Uani 1 1 d . . . . .
O19 O 0.4163(14) 0.2440(9) 0.2459(8) 0.131(5) Uani 1 1 d . . . . .
H23A H 0.327588 0.257452 0.249659 0.197 Uiso 1 1 d R U . . .


_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
C2 C3 1.375(19) . ?
C2 C233 1.38(2) . ?
C3 C4 1.389(17) . ?
C4 C5 1.344(17) . ?
C4 C88 1.527(17) . ?
C5 C6 1.374(18) . ?
C6 C233 1.376(19) . ?
C7 O1 1.265(14) . ?
C7 O2 1.266(13) . ?
C7 C8 1.495(16) . ?
C7 Cd3 2.759(12) . ?
C8 C9 1.393(17) . ?
C8 C13 1.403(16) . ?
C9 C10 1.389(18) . ?
C10 C11 1.34(2) . ?
C11 C12 1.41(2) . ?
C11 Cl6 1.737(15) . ?
C12 C13 1.408(19) . ?
C15 C87 1.366(14) . ?
C15 C16 1.396(15) . ?
C16 C17 1.388(15) . ?
C16 C19 1.449(13) . ?
C17 C18 1.379(15) . ?
C18 N2 1.339(14) . ?
C19 C20 1.327(14) . ?
C20 C21 1.482(13) . ?
C21 C25 1.390(15) . ?
C21 C22 1.401(13) . ?
C22 C23 1.396(14) . ?
C23 C24 1.374(15) . ?
C23 C26 1.478(14) . ?
C24 N3 1.372(13) . ?
C25 N3 1.314(13) . ?
C26 C27 1.333(16) . ?
C27 C28 1.477(15) . ?
C28 C32 1.376(15) . ?
C28 C29 1.380(15) . ?
C29 C30 1.365(15) . ?
C30 N6 1.336(14) . ?
C31 N6 1.349(14) . ?
C31 C32 1.369(15) . ?
C33 O6 1.240(14) . ?
C33 O5 1.283(14) . ?
C33 C34 1.493(19) . ?
C34 C35 1.384(18) . ?
C34 C39 1.405(17) . ?
C35 C36 1.34(2) . ?
C36 C37 1.37(2) . ?
C37 C38 1.41(2) . ?
C37 Cl1 1.745(15) . ?
C38 C39 1.372(18) . ?
C40 O15 1.230(13) . ?
C40 O7 1.249(13) . ?
C40 C41 1.526(13) . ?
C41 C46 1.363(16) . ?
C41 C42 1.373(16) . ?
C42 C43 1.375(15) . ?
C43 C44 1.384(18) . ?
C44 C45 1.391(18) . ?
C44 Cl2 1.754(10) . ?
C45 C46 1.401(15) . ?
C47 N1 1.329(15) . ?
C47 C48 1.396(16) . ?
C48 C49 1.377(16) . ?
C49 C50 1.368(16) . ?
C49 C52 1.489(15) . ?
C50 C51 1.367(15) . ?
C51 N1 1.345(15) . ?
C52 C53 1.288(16) . ?
C53 C54 1.488(14) . ?
C54 C55 1.351(16) . ?
C54 C58 1.399(15) . ?
C55 N4 1.346(13) . ?
C56 N4 1.369(14) . ?
C56 C57 1.370(15) . ?
C57 C58 1.403(14) . ?
C57 C59 1.440(14) . ?
C59 C60 1.323(15) . ?
C60 C61 1.458(14) . ?
C61 C65 1.366(15) . ?
C61 C62 1.392(15) . ?
C62 C63 1.369(15) . ?
C63 N5 1.328(14) . ?
C64 N5 1.322(14) . ?
C64 C65 1.380(15) . ?
C66 O18 1.247(12) . ?
C66 O8 1.253(13) . ?
C66 C67 1.487(14) . ?
C66 Cd1 2.756(11) . ?
C67 C72 1.376(16) . ?
C67 C68 1.394(16) . ?
C68 C69 1.401(18) . ?
C69 C70 1.37(2) . ?
C70 C71 1.346(18) . ?
C70 Cl3 1.752(12) . ?
C71 C72 1.408(16) . ?
C73 O9 1.240(13) . ?
C73 O10 1.284(13) . ?
C73 C74 1.449(15) . ?
C74 C79 1.391(15) . ?
C74 C75 1.399(16) . ?
C75 C76 1.368(17) . ?
C76 C77 1.393(17) . ?
C77 C78 1.365(16) . ?
C77 Cl4 1.725(12) . ?
C78 C79 1.369(16) . ?
C81 O17 1.14(2) . ?
C81 O19 1.27(2) . ?
C81 C95 1.50(3) . ?
C87 N2 1.345(13) . ?
C88 O3 1.235(14) . ?
C88 O4 1.260(15) . ?
C90 C95 1.35(3) . ?
C90 C91 1.43(3) . ?
C91 C92 1.39(3) . ?
C92 C93 1.28(3) . ?
C92 Cl7 1.74(2) . ?
C93 C94 1.44(3) . ?
C94 C95 1.39(3) . ?
C96 O14 1.41(2) . ?
C233 Cl5 1.757(14) . ?
Cd1 O10 2.260(8) . ?
Cd1 O8 2.297(7) . ?
Cd1 N6 2.306(9) 1_665 ?
Cd1 N5 2.325(8) . ?
Cd1 O18 2.414(7) 2_766 ?
Cd1 O18 2.528(8) . ?
Cd2 O15 2.241(7) 2_656 ?
Cd2 O7 2.257(7) . ?
Cd2 N4 2.277(10) . ?
Cd2 N3 2.296(9) . ?
Cd2 O5 2.321(9) . ?
Cd2 O6 2.486(9) . ?
Cd3 O4 2.257(8) . ?
Cd3 N1 2.300(8) 1_654 ?
Cd3 N2 2.331(8) . ?
Cd3 O1 2.333(8) . ?
Cd3 O2 2.416(8) 2_755 ?
Cd3 O2 2.472(8) . ?

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
C3 C2 C233 117.8(13) . . ?
C2 C3 C4 122.3(13) . . ?
C5 C4 C3 117.5(12) . . ?
C5 C4 C88 123.8(11) . . ?
C3 C4 C88 118.7(11) . . ?
C4 C5 C6 122.8(13) . . ?
C5 C6 C233 118.4(13) . . ?
O1 C7 O2 120.8(11) . . ?
O1 C7 C8 118.5(10) . . ?
O2 C7 C8 120.7(12) . . ?
O1 C7 Cd3 57.3(6) . . ?
O2 C7 Cd3 63.6(6) . . ?
C8 C7 Cd3 174.6(9) . . ?
C9 C8 C13 119.7(11) . . ?
C9 C8 C7 120.8(11) . . ?
C13 C8 C7 119.4(12) . . ?
C10 C9 C8 121.8(13) . . ?
C11 C10 C9 118.9(16) . . ?
C10 C11 C12 121.8(14) . . ?
C10 C11 Cl6 120.5(15) . . ?
C12 C11 Cl6 117.7(13) . . ?
C13 C12 C11 119.7(13) . . ?
C8 C13 C12 118.1(14) . . ?
C87 C15 C16 120.0(10) . . ?
C17 C16 C15 115.3(9) . . ?
C17 C16 C19 119.8(10) . . ?
C15 C16 C19 124.9(9) . . ?
C18 C17 C16 121.9(11) . . ?
N2 C18 C17 121.8(10) . . ?
C20 C19 C16 127.7(10) . . ?
C19 C20 C21 124.8(10) . . ?
C25 C21 C22 117.7(9) . . ?
C25 C21 C20 122.6(9) . . ?
C22 C21 C20 119.7(9) . . ?
C23 C22 C21 118.9(9) . . ?
C24 C23 C22 118.6(9) . . ?
C24 C23 C26 118.1(9) . . ?
C22 C23 C26 123.3(10) . . ?
N3 C24 C23 122.8(9) . . ?
N3 C25 C21 124.3(10) . . ?
C27 C26 C23 126.3(10) . . ?
C26 C27 C28 124.2(11) . . ?
C32 C28 C29 118.4(10) . . ?
C32 C28 C27 118.2(10) . . ?
C29 C28 C27 123.3(11) . . ?
C30 C29 C28 118.6(11) . . ?
N6 C30 C29 124.0(10) . . ?
N6 C31 C32 122.4(11) . . ?
C31 C32 C28 119.7(11) . . ?
O6 C33 O5 121.0(13) . . ?
O6 C33 C34 120.3(11) . . ?
O5 C33 C34 118.5(11) . . ?
C35 C34 C39 117.6(13) . . ?
C35 C34 C33 121.0(12) . . ?
C39 C34 C33 121.3(12) . . ?
C36 C35 C34 122.6(15) . . ?
C35 C36 C37 120.0(15) . . ?
C36 C37 C38 120.3(14) . . ?
C36 C37 Cl1 122.3(13) . . ?
C38 C37 Cl1 117.3(13) . . ?
C39 C38 C37 118.7(13) . . ?
C38 C39 C34 120.7(13) . . ?
O15 C40 O7 127.7(10) . . ?
O15 C40 C41 115.8(10) . . ?
O7 C40 C41 116.6(10) . . ?
C46 C41 C42 119.6(10) . . ?
C46 C41 C40 119.7(10) . . ?
C42 C41 C40 120.7(10) . . ?
C41 C42 C43 121.3(12) . . ?
C42 C43 C44 118.3(12) . . ?
C43 C44 C45 122.3(10) . . ?
C43 C44 Cl2 119.9(10) . . ?
C45 C44 Cl2 117.8(10) . . ?
C44 C45 C46 116.7(12) . . ?
C41 C46 C45 121.7(12) . . ?
N1 C47 C48 122.7(12) . . ?
C49 C48 C47 119.8(12) . . ?
C50 C49 C48 117.4(10) . . ?
C50 C49 C52 119.6(10) . . ?
C48 C49 C52 123.0(11) . . ?
C51 C50 C49 119.6(11) . . ?
N1 C51 C50 124.2(12) . . ?
C53 C52 C49 124.0(11) . . ?
C52 C53 C54 129.4(12) . . ?
C55 C54 C58 117.1(9) . . ?
C55 C54 C53 117.4(10) . . ?
C58 C54 C53 125.4(10) . . ?
N4 C55 C54 127.7(11) . . ?
N4 C56 C57 124.5(10) . . ?
C56 C57 C58 118.4(9) . . ?
C56 C57 C59 118.7(10) . . ?
C58 C57 C59 122.8(10) . . ?
C54 C58 C57 118.4(10) . . ?
C60 C59 C57 127.3(11) . . ?
C59 C60 C61 127.7(11) . . ?
C65 C61 C62 116.2(10) . . ?
C65 C61 C60 123.4(10) . . ?
C62 C61 C60 120.4(10) . . ?
C63 C62 C61 119.4(10) . . ?
N5 C63 C62 123.9(11) . . ?
N5 C64 C65 122.8(10) . . ?
C61 C65 C64 120.7(11) . . ?
O18 C66 O8 121.8(10) . . ?
O18 C66 C67 120.1(11) . . ?
O8 C66 C67 118.1(9) . . ?
O18 C66 Cd1 66.4(6) . . ?
O8 C66 Cd1 55.7(5) . . ?
C67 C66 Cd1 170.7(7) . . ?
C72 C67 C68 117.9(11) . . ?
C72 C67 C66 121.5(10) . . ?
C68 C67 C66 120.5(11) . . ?
C67 C68 C69 120.7(13) . . ?
C70 C69 C68 118.8(12) . . ?
C71 C70 C69 122.4(12) . . ?
C71 C70 Cl3 118.9(12) . . ?
C69 C70 Cl3 118.6(11) . . ?
C70 C71 C72 118.5(12) . . ?
C67 C72 C71 121.7(11) . . ?
O9 C73 O10 121.3(10) . . ?
O9 C73 C74 121.3(10) . . ?
O10 C73 C74 117.3(10) . . ?
C79 C74 C75 117.5(10) . . ?
C79 C74 C73 122.0(10) . . ?
C75 C74 C73 120.4(10) . . ?
C76 C75 C74 120.8(12) . . ?
C75 C76 C77 119.5(12) . . ?
C78 C77 C76 120.7(11) . . ?
C78 C77 Cl4 119.5(9) . . ?
C76 C77 Cl4 119.8(10) . . ?
C77 C78 C79 119.3(11) . . ?
C78 C79 C74 121.9(11) . . ?
O17 C81 O19 121(2) . . ?
O17 C81 C95 125(2) . . ?
O19 C81 C95 113.8(18) . . ?
N2 C87 C15 124.1(10) . . ?
O3 C88 O4 122.7(12) . . ?
O3 C88 C4 119.1(12) . . ?
O4 C88 C4 118.2(11) . . ?
C95 C90 C91 116(2) . . ?
C92 C91 C90 120(2) . . ?
C93 C92 C91 124(2) . . ?
C93 C92 Cl7 118.1(19) . . ?
C91 C92 Cl7 117.8(18) . . ?
C92 C93 C94 117(3) . . ?
C95 C94 C93 120(2) . . ?
C90 C95 C94 122(2) . . ?
C90 C95 C81 118.9(19) . . ?
C94 C95 C81 119(2) . . ?
C6 C233 C2 121.2(13) . . ?
C6 C233 Cl5 119.6(11) . . ?
C2 C233 Cl5 119.1(11) . . ?
O10 Cd1 O8 143.3(3) . . ?
O10 Cd1 N6 90.3(3) . 1_665 ?
O8 Cd1 N6 92.7(3) . 1_665 ?
O10 Cd1 N5 89.3(3) . . ?
O8 Cd1 N5 89.5(3) . . ?
N6 Cd1 N5 176.8(3) 1_665 . ?
O10 Cd1 O18 85.0(3) . 2_766 ?
O8 Cd1 O18 131.6(3) . 2_766 ?
N6 Cd1 O18 82.2(3) 1_665 2_766 ?
N5 Cd1 O18 94.6(3) . 2_766 ?
O10 Cd1 O18 163.1(3) . . ?
O8 Cd1 O18 53.5(3) . . ?
N6 Cd1 O18 88.2(3) 1_665 . ?
N5 Cd1 O18 91.3(3) . . ?
O18 Cd1 O18 78.2(3) 2_766 . ?
O10 Cd1 C66 169.9(3) . . ?
O8 Cd1 C66 26.8(3) . . ?
N6 Cd1 C66 92.2(3) 1_665 . ?
N5 Cd1 C66 88.8(3) . . ?
O18 Cd1 C66 105.0(3) 2_766 . ?
O18 Cd1 C66 26.9(3) . . ?
O15 Cd2 O7 127.7(3) 2_656 . ?
O15 Cd2 N4 91.4(3) 2_656 . ?
O7 Cd2 N4 90.5(3) . . ?
O15 Cd2 N3 86.0(3) 2_656 . ?
O7 Cd2 N3 88.8(3) . . ?
N4 Cd2 N3 176.1(3) . . ?
O15 Cd2 O5 90.3(3) 2_656 . ?
O7 Cd2 O5 141.4(3) . . ?
N4 Cd2 O5 95.4(3) . . ?
N3 Cd2 O5 87.6(3) . . ?
O15 Cd2 O6 141.8(3) 2_656 . ?
O7 Cd2 O6 89.8(3) . . ?
N4 Cd2 O6 79.7(3) . . ?
N3 Cd2 O6 104.1(3) . . ?
O5 Cd2 O6 54.2(3) . . ?
O4 Cd3 N1 94.0(3) . 1_654 ?
O4 Cd3 N2 86.6(3) . . ?
N1 Cd3 N2 173.8(3) 1_654 . ?
O4 Cd3 O1 139.9(3) . . ?
N1 Cd3 O1 93.8(3) 1_654 . ?
N2 Cd3 O1 89.7(3) . . ?
O4 Cd3 O2 89.6(3) . 2_755 ?
N1 Cd3 O2 87.5(3) 1_654 2_755 ?
N2 Cd3 O2 86.4(3) . 2_755 ?
O1 Cd3 O2 130.0(3) . 2_755 ?
O4 Cd3 O2 163.9(3) . . ?
N1 Cd3 O2 91.5(3) 1_654 . ?
N2 Cd3 O2 86.4(3) . . ?
O1 Cd3 O2 54.4(3) . . ?
O2 Cd3 O2 75.5(3) 2_755 . ?
O4 Cd3 C7 165.6(3) . . ?
N1 Cd3 C7 93.7(3) 1_654 . ?
N2 Cd3 C7 87.0(3) . . ?
O1 Cd3 C7 27.2(3) . . ?
O2 Cd3 C7 102.8(3) 2_755 . ?
O2 Cd3 C7 27.3(3) . . ?
C47 N1 C51 116.2(9) . . ?
C47 N1 Cd3 120.5(8) . 1_456 ?
C51 N1 Cd3 122.5(8) . 1_456 ?
C18 N2 C87 116.9(9) . . ?
C18 N2 Cd3 116.9(7) . . ?
C87 N2 Cd3 125.8(7) . . ?
C25 N3 C24 117.5(9) . . ?
C25 N3 Cd2 120.9(7) . . ?
C24 N3 Cd2 120.9(6) . . ?
C55 N4 C56 113.5(10) . . ?
C55 N4 Cd2 119.7(8) . . ?
C56 N4 Cd2 126.6(7) . . ?
C64 N5 C63 116.8(9) . . ?
C64 N5 Cd1 118.6(7) . . ?
C63 N5 Cd1 124.4(7) . . ?
C30 N6 C31 117.0(9) . . ?
C30 N6 Cd1 123.0(7) . 1_445 ?
C31 N6 Cd1 119.8(7) . 1_445 ?
C7 O1 Cd3 95.5(7) . . ?
C7 O2 Cd3 166.2(8) . 2_755 ?
C7 O2 Cd3 89.1(7) . . ?
Cd3 O2 Cd3 104.5(3) 2_755 . ?
C88 O4 Cd3 101.8(8) . . ?
C33 O5 Cd2 95.6(8) . . ?
C33 O6 Cd2 89.1(8) . . ?
C40 O7 Cd2 134.1(7) . . ?
C66 O8 Cd1 97.5(6) . . ?
C73 O10 Cd1 101.1(6) . . ?
C40 O15 Cd2 134.9(7) . 2_656 ?
C66 O18 Cd1 171.3(8) . 2_766 ?
C66 O18 Cd1 86.8(7) . . ?
Cd1 O18 Cd1 101.8(3) 2_766 . ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_isomera
_database_code_depnum_ccdc_archive 'CCDC 2033941'
loop_
_audit_author_name
_audit_author_address
'Hu Fei-Long' 'guangxi University for nationalities'
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H35 Cl3 N6 O2'
_chemical_formula_weight         726.08

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                   12.2763(11)
_cell_length_b                   12.7413(12)
_cell_length_c                   13.7157(13)
_cell_angle_alpha                76.210(8)
_cell_angle_beta                 67.384(9)
_cell_angle_gamma                63.288(9)
_cell_volume                     1763.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3248
_cell_measurement_theta_min      2.9190
_cell_measurement_theta_max      28.1370

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.305
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89064
_exptl_absorpt_correction_T_max  1.00000
_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                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12673
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6219
_reflns_number_gt                4097
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0832P)²+0.5456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6219
_refine_ls_number_parameters     451
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2138
_refine_ls_wR_factor_gt          0.1821
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.014

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 0.1784(4) 0.6284(4) 0.4669(3) 0.0306(10) Uani 1 1 d . . . . .
H1 H 0.194080 0.695873 0.436978 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2390(4) 0.5347(3) 0.4046(3) 0.0252(9) Uani 1 1 d . . . . .
H2 H 0.293016 0.540015 0.335714 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2175(3) 0.4316(3) 0.4471(3) 0.0214(8) Uani 1 1 d . . . . .
C4 C 0.1358(4) 0.4326(4) 0.5492(3) 0.0303(10) Uani 1 1 d . . . . .
H4 H 0.117492 0.366710 0.580886 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0806(4) 0.5304(4) 0.6052(3) 0.0374(11) Uani 1 1 d . . . . .
H5 H 0.026744 0.527018 0.674545 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2798(4) 0.3244(3) 0.3875(3) 0.0208(8) Uani 1 1 d . . . . .
H6 H 0.212579 0.302280 0.388429 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3871(3) 0.2110(3) 0.4242(3) 0.0212(8) Uani 1 1 d . . . . .
H7 H 0.355711 0.149134 0.461223 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4455(3) 0.2400(3) 0.4875(3) 0.0209(8) Uani 1 1 d . . . . .
C9 C 0.4178(4) 0.2087(4) 0.5952(3) 0.0280(9) Uani 1 1 d . . . . .
H9 H 0.370054 0.162830 0.627025 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4600(4) 0.2443(4) 0.6561(3) 0.0345(10) Uani 1 1 d . . . . .
H10 H 0.439632 0.221348 0.728252 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5581(4) 0.3400(3) 0.5114(3) 0.0280(9) Uani 1 1 d . . . . .
H11 H 0.606673 0.385239 0.481553 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5199(4) 0.3066(3) 0.4453(3) 0.0263(9) Uani 1 1 d . . . . .
H12 H 0.543790 0.328397 0.373046 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4662(4) 0.1889(3) 0.3062(3) 0.0219(8) Uani 1 1 d . . . . .
H13 H 0.554528 0.181075 0.289263 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3749(3) 0.3191(3) 0.2737(3) 0.0189(8) Uani 1 1 d . . . . .
H14 H 0.415867 0.373759 0.261547 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3318(3) 0.3315(3) 0.1807(3) 0.0200(8) Uani 1 1 d . . . . .
C16 C 0.2356(3) 0.2961(3) 0.1920(3) 0.0178(8) Uani 1 1 d . . . . .
H16 H 0.174058 0.295502 0.257966 0.021 Uiso 1 1 calc R U . . .
C17 C 0.2303(3) 0.2616(3) 0.1058(3) 0.0197(8) Uani 1 1 d . . . . .
C18 C 0.3085(4) 0.2851(3) 0.0069(3) 0.0239(9) Uani 1 1 d . . . . .
H18 H 0.304428 0.264900 -0.052128 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4042(4) 0.3518(3) 0.0777(3) 0.0248(9) Uani 1 1 d . . . . .
H19 H 0.466996 0.378728 0.067941 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5678(4) 0.0312(3) 0.1795(3) 0.0246(9) Uani 1 1 d . . . . .
H20 H 0.645564 0.036659 0.165435 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4618(3) 0.0940(3) 0.2612(3) 0.0197(8) Uani 1 1 d . . . . .
C22 C 0.3471(3) 0.0837(3) 0.2804(3) 0.0189(8) Uani 1 1 d . . . . .
H22 H 0.277996 0.112699 0.340749 0.023 Uiso 1 1 calc R U . . .
C23 C 0.3349(3) 0.0305(3) 0.2099(3) 0.0192(8) Uani 1 1 d . . . . .
C24 C 0.4479(3) -0.0314(3) 0.1332(3) 0.0225(9) Uani 1 1 d . . . . .
H24 H 0.442412 -0.071725 0.088126 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2070(3) 0.0626(3) 0.1954(3) 0.0207(8) Uani 1 1 d . . . . .
H25 H 0.209708 -0.002306 0.166734 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1608(3) 0.1835(3) 0.1231(3) 0.0210(8) Uani 1 1 d . . . . .
H26 H 0.160803 0.169132 0.056046 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0233(3) 0.2204(3) 0.2074(3) 0.0220(8) Uani 1 1 d . . . . .
H27 H -0.003231 0.295706 0.234405 0.026 Uiso 1 1 calc R U . . .
C28 C 0.0789(3) 0.1132(3) 0.2851(3) 0.0199(8) Uani 1 1 d . . . . .
H28 H 0.094293 0.142646 0.336254 0.024 Uiso 1 1 calc R U . . .
C29 C -0.0005(3) 0.0424(3) 0.3450(3) 0.0189(8) Uani 1 1 d . . . . .
C30 C -0.1186(4) 0.0955(3) 0.4181(3) 0.0251(9) Uani 1 1 d . . . . .
H30 H -0.147474 0.173633 0.430748 0.030 Uiso 1 1 calc R U . . .
C31 C -0.1950(4) 0.0329(4) 0.4732(3) 0.0330(10) Uani 1 1 d . . . . .
H31 H -0.274701 0.071552 0.521791 0.040 Uiso 1 1 calc R U . . .
C32 C -0.0464(4) -0.1291(4) 0.3895(4) 0.0347(11) Uani 1 1 d . . . . .
H32 H -0.019725 -0.207355 0.378275 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0366(4) -0.0741(3) 0.3306(3) 0.0278(9) Uani 1 1 d . . . . .
H33 H 0.115633 -0.114721 0.282334 0.033 Uiso 1 1 calc R U . . .
C34 C -0.0779(4) 0.2219(3) 0.1709(3) 0.0226(9) Uani 1 1 d . . . . .
C35 C -0.0626(4) 0.1257(4) 0.1273(3) 0.0273(9) Uani 1 1 d . . . . .
H35 H 0.010148 0.055759 0.123224 0.033 Uiso 1 1 calc R U . . .
C36 C -0.1568(4) 0.1358(4) 0.0904(3) 0.0311(10) Uani 1 1 d . . . . .
H36 H -0.143853 0.071067 0.060657 0.037 Uiso 1 1 calc R U . . .
C37 C -0.2802(4) 0.3230(4) 0.1366(3) 0.0362(11) Uani 1 1 d . . . . .
H37 H -0.354174 0.391544 0.139403 0.043 Uiso 1 1 calc R U . . .
C38 C -0.1913(4) 0.3215(4) 0.1770(3) 0.0293(10) Uani 1 1 d . . . . .
H38 H -0.207730 0.386803 0.207975 0.035 Uiso 1 1 calc R U . . .
C39 C 0.0206(5) 0.6860(4) 0.1168(4) 0.0435(12) Uani 1 1 d . . . . .
H39 H 0.070690 0.714464 0.049851 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.11215(13) 0.62920(11) 0.20210(12) 0.0604(4) Uani 1 1 d . . . . .
Cl2 Cl -0.12158(13) 0.80463(12) 0.16785(11) 0.0665(5) Uani 1 1 d . . . . .
Cl3 Cl -0.00843(19) 0.57565(14) 0.09014(13) 0.0787(5) Uani 1 1 d . . . . .
N1 N 0.5644(3) -0.0363(3) 0.1204(3) 0.0260(8) Uani 1 1 d . . . . .
N2 N 0.3900(3) 0.3354(3) -0.0086(2) 0.0246(8) Uani 1 1 d . . . . .
N3 N -0.1606(3) -0.0798(3) 0.4605(3) 0.0322(9) Uani 1 1 d . . . . .
N4 N -0.2648(3) 0.2310(3) 0.0939(3) 0.0381(9) Uani 1 1 d . . . . .
N5 N 0.5289(3) 0.3106(3) 0.6162(3) 0.0326(8) Uani 1 1 d . . . . .
N6 N 0.0995(4) 0.6302(3) 0.5663(3) 0.0386(9) Uani 1 1 d . . . . .
O1 O 0.5455(3) 0.3940(3) 0.7907(2) 0.0613(11) Uani 1 1 d . . . . .
H1C H 0.497817 0.375709 0.849814 0.074 Uiso 1 1 d DR U . . .
H1D H 0.538816 0.369329 0.741784 0.074 Uiso 1 1 d R U . . .
O2 O 0.7242(4) 0.1882(3) 0.8967(3) 0.0780(12) Uani 1 1 d . . . . .
H2C H 0.723671 0.205516 0.953069 0.094 Uiso 1 1 d R U . . .
H2D H 0.672761 0.248556 0.870779 0.094 Uiso 1 1 d DR U . . .


_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 N6 1.333(5) . ?
C1 C2 1.380(5) . ?
C2 C3 1.401(5) . ?
C3 C4 1.373(5) . ?
C3 C6 1.494(5) . ?
C4 C5 1.378(6) . ?
C5 N6 1.342(5) . ?
C6 C14 1.543(5) . ?
C6 C7 1.590(5) . ?
C7 C8 1.507(5) . ?
C7 C13 1.552(5) . ?
C8 C9 1.382(5) . ?
C8 C12 1.395(5) . ?
C9 C10 1.377(6) . ?
C10 N5 1.340(5) . ?
C11 N5 1.343(5) . ?
C11 C12 1.382(5) . ?
C13 C21 1.511(5) . ?
C13 C14 1.602(5) . ?
C14 C15 1.510(5) . ?
C15 C19 1.386(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.384(5) . ?
C17 C26 1.505(5) . ?
C18 N2 1.344(5) . ?
C19 N2 1.336(5) . ?
C20 N1 1.338(5) . ?
C20 C21 1.400(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.389(5) . ?
C23 C24 1.394(5) . ?
C23 C25 1.516(5) . ?
C24 N1 1.346(5) . ?
C25 C28 1.543(5) . ?
C25 C26 1.611(5) . ?
C26 C27 1.566(5) . ?
C27 C34 1.499(5) . ?
C27 C28 1.580(5) . ?
C28 C29 1.503(5) . ?
C29 C30 1.374(5) . ?
C29 C33 1.384(5) . ?
C30 C31 1.388(5) . ?
C31 N3 1.337(5) . ?
C32 N3 1.326(5) . ?
C32 C33 1.386(5) . ?
C34 C38 1.388(5) . ?
C34 C35 1.397(5) . ?
C35 C36 1.376(6) . ?
C36 N4 1.328(5) . ?
C37 N4 1.341(6) . ?
C37 C38 1.393(6) . ?
C39 Cl2 1.737(5) . ?
C39 Cl1 1.741(5) . ?
C39 Cl3 1.742(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
N6 C1 C2 125.5(4) . . ?
C1 C2 C3 118.8(4) . . ?
C4 C3 C2 116.2(4) . . ?
C4 C3 C6 120.5(3) . . ?
C2 C3 C6 123.3(3) . . ?
C3 C4 C5 120.6(4) . . ?
N6 C5 C4 124.2(4) . . ?
C3 C6 C14 121.8(3) . . ?
C3 C6 C7 118.0(3) . . ?
C14 C6 C7 89.7(3) . . ?
C8 C7 C13 117.2(3) . . ?
C8 C7 C6 112.7(3) . . ?
C13 C7 C6 89.1(3) . . ?
C9 C8 C12 116.1(3) . . ?
C9 C8 C7 120.2(3) . . ?
C12 C8 C7 123.5(3) . . ?
C10 C9 C8 121.0(4) . . ?
N5 C10 C9 123.0(4) . . ?
N5 C11 C12 123.6(4) . . ?
C11 C12 C8 119.8(4) . . ?
C21 C13 C7 117.4(3) . . ?
C21 C13 C14 112.9(3) . . ?
C7 C13 C14 88.9(3) . . ?
C15 C14 C6 120.1(3) . . ?
C15 C14 C13 116.2(3) . . ?
C6 C14 C13 89.0(3) . . ?
C19 C15 C16 116.2(3) . . ?
C19 C15 C14 121.5(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C17 120.6(3) . . ?
C18 C17 C16 116.8(3) . . ?
C18 C17 C26 122.2(3) . . ?
C16 C17 C26 120.0(3) . . ?
N2 C18 C17 123.6(4) . . ?
N2 C19 C15 124.4(3) . . ?
N1 C20 C21 124.2(3) . . ?
C22 C21 C20 116.5(3) . . ?
C22 C21 C13 122.0(3) . . ?
C20 C21 C13 120.0(3) . . ?
C23 C22 C21 120.5(3) . . ?
C22 C23 C24 116.8(3) . . ?
C22 C23 C25 122.6(3) . . ?
C24 C23 C25 118.7(3) . . ?
N1 C24 C23 124.0(3) . . ?
C23 C25 C28 121.2(3) . . ?
C23 C25 C26 114.2(3) . . ?
C28 C25 C26 89.0(3) . . ?
C17 C26 C27 116.2(3) . . ?
C17 C26 C25 115.0(3) . . ?
C27 C26 C25 88.9(3) . . ?
C34 C27 C26 114.5(3) . . ?
C34 C27 C28 118.0(3) . . ?
C26 C27 C28 89.4(3) . . ?
C29 C28 C25 121.8(3) . . ?
C29 C28 C27 117.2(3) . . ?
C25 C28 C27 90.9(3) . . ?
C30 C29 C33 116.8(3) . . ?
C30 C29 C28 119.0(3) . . ?
C33 C29 C28 124.1(3) . . ?
C29 C30 C31 120.3(4) . . ?
N3 C31 C30 123.7(4) . . ?
N3 C32 C33 125.6(4) . . ?
C29 C33 C32 118.6(4) . . ?
C38 C34 C35 116.8(3) . . ?
C38 C34 C27 120.8(3) . . ?
C35 C34 C27 122.4(3) . . ?
C36 C35 C34 119.0(4) . . ?
N4 C36 C35 125.1(4) . . ?
N4 C37 C38 123.5(4) . . ?
C34 C38 C37 119.6(4) . . ?
Cl2 C39 Cl1 111.1(3) . . ?
Cl2 C39 Cl3 111.6(3) . . ?
Cl1 C39 Cl3 110.3(2) . . ?
C20 N1 C24 116.7(3) . . ?
C19 N2 C18 117.0(3) . . ?
C32 N3 C31 115.0(3) . . ?
C36 N4 C37 116.0(4) . . ?
C10 N5 C11 116.5(3) . . ?
C1 N6 C5 114.6(3) . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_isomerb
_database_code_depnum_ccdc_archive 'CCDC 2033942'
loop_
_audit_author_name
_audit_author_address
'Hu Fei-Long' 'guangxi University for nationalities'
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C38 H30 N6, 3(H2 O) '
_chemical_formula_sum            ' C38 H36 N6 O3 '
_chemical_formula_weight         624.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8951(5)
_cell_length_b                   18.6016(8)
_cell_length_c                   19.3051(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.318(6)
_cell_angle_gamma                90
_cell_volume                     3912.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3825
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      65.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43859
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0103
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.299
_diffrn_reflns_theta_max         68.213
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7129
_reflns_number_gt                4490
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.045P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7129
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_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 0.96249(16) 1.05979(9) 0.43922(9) 0.0513(5) Uani 1 1 d . . . . .
H1 H 0.902790 1.075089 0.471735 0.062 Uiso 1 1 calc R U . . .
C2 C 0.93093(16) 1.00991(9) 0.38832(9) 0.0504(5) Uani 1 1 d . . . . .
H2 H 0.850006 0.990963 0.386399 0.061 Uiso 1 1 calc R U . . .
C3 C 1.01769(16) 0.98788(9) 0.34043(9) 0.0483(4) Uani 1 1 d . . . . .
C4 C 1.13626(17) 1.01496(9) 0.34408(9) 0.0507(5) Uani 1 1 d . . . . .
H4 H 1.196551 0.999580 0.311951 0.061 Uiso 1 1 calc R U . . .
C5 C 1.16607(17) 1.06483(9) 0.39522(9) 0.0511(5) Uani 1 1 d . . . . .
H5 H 1.247015 1.083717 0.397340 0.061 Uiso 1 1 calc R U . . .
C6 C 0.98817(15) 0.93383(9) 0.28194(9) 0.0495(5) Uani 1 1 d . . . . .
H6 H 0.983051 0.959939 0.236738 0.059 Uiso 1 1 calc R U . . .
C7 C 0.86998(15) 0.88742(8) 0.29176(9) 0.0481(4) Uani 1 1 d . . . . .
H7 H 0.849278 0.881675 0.341854 0.058 Uiso 1 1 calc R U . . .
C8 C 0.74571(16) 0.96122(9) 0.20487(9) 0.0518(5) Uani 1 1 d . . . . .
H8 H 0.801558 1.000184 0.209357 0.062 Uiso 1 1 calc R U . . .
C9 C 0.75669(16) 0.90255(9) 0.24842(9) 0.0510(5) Uani 1 1 d . . . . .
C10 C 0.67342(15) 0.84656(9) 0.24243(9) 0.0520(5) Uani 1 1 d . . . . .
H10 H 0.678749 0.806662 0.273017 0.062 Uiso 1 1 calc R U . . .
C11 C 0.58235(15) 0.84850(9) 0.19201(9) 0.0498(5) Uani 1 1 d . . . . .
C12 C 0.57406(16) 0.90722(9) 0.14848(9) 0.0524(5) Uani 1 1 d . . . . .
H12 H 0.512260 0.908802 0.113605 0.063 Uiso 1 1 calc R U . . .
C13 C 0.52454(16) 0.77954(9) 0.16419(9) 0.0519(5) Uani 1 1 d . . . . .
H13 H 0.447234 0.789590 0.137755 0.062 Uiso 1 1 calc R U . . .
C14 C 0.50740(16) 0.71896(9) 0.21569(10) 0.0530(5) Uani 1 1 d . . . . .
H14 H 0.553679 0.728217 0.259676 0.064 Uiso 1 1 calc R U . . .
C15 C 0.23035(17) 0.64564(9) 0.31359(10) 0.0532(5) Uani 1 1 d . . . . .
H15 H 0.215872 0.626526 0.358443 0.064 Uiso 1 1 calc R U . . .
C16 C 0.34851(17) 0.66742(9) 0.29546(9) 0.0519(5) Uani 1 1 d . . . . .
H16 H 0.413916 0.663025 0.327937 0.062 Uiso 1 1 calc R U . . .
C17 C 0.37050(17) 0.69531(9) 0.23051(9) 0.0507(5) Uani 1 1 d . . . . .
C18 C 0.27303(16) 0.70146(9) 0.18289(9) 0.0522(5) Uani 1 1 d . . . . .
H18 H 0.287135 0.720806 0.138091 0.063 Uiso 1 1 calc R U . . .
C19 C 0.15609(17) 0.67922(9) 0.20144(9) 0.0514(5) Uani 1 1 d . . . . .
H19 H 0.090346 0.682892 0.169101 0.062 Uiso 1 1 calc R U . . .
C20 C 1.34306(18) 0.81875(9) 0.38998(10) 0.0560(5) Uani 1 1 d . . . . .
H20 H 1.430108 0.820002 0.387639 0.067 Uiso 1 1 calc R U . . .
C21 C 1.27262(17) 0.84511(9) 0.33481(9) 0.0538(5) Uani 1 1 d . . . . .
H21 H 1.311678 0.864481 0.295096 0.065 Uiso 1 1 calc R U . . .
C22 C 1.14595(17) 0.84289(9) 0.33822(10) 0.0521(5) Uani 1 1 d . . . . .
C23 C 1.08989(17) 0.81537(9) 0.39685(9) 0.0534(5) Uani 1 1 d . . . . .
H23 H 1.002877 0.814638 0.399697 0.064 Uiso 1 1 calc R U . . .
C24 C 1.16005(17) 0.78891(9) 0.45137(9) 0.0540(5) Uani 1 1 d . . . . .
H24 H 1.121015 0.769446 0.491055 0.065 Uiso 1 1 calc R U . . .
C25 C 1.07306(15) 0.86602(9) 0.27378(9) 0.0487(4) Uani 1 1 d . . . . .
H25 H 1.125033 0.868312 0.231300 0.058 Uiso 1 1 calc R U . . .
C26 C 0.95618(15) 0.81922(9) 0.26328(9) 0.0494(4) Uani 1 1 d . . . . .
H26 H 0.954590 0.777516 0.295949 0.059 Uiso 1 1 calc R U . . .
C27 C 0.96104(16) 0.83477(9) 0.13274(9) 0.0483(4) Uani 1 1 d . . . . .
H27 H 1.032394 0.863883 0.136561 0.058 Uiso 1 1 calc R U . . .
C28 C 0.91953(16) 0.79707(9) 0.19020(9) 0.0507(5) Uani 1 1 d . . . . .
C29 C 0.81466(15) 0.75355(8) 0.18390(9) 0.0474(4) Uani 1 1 d . . . . .
H29 H 0.786341 0.726794 0.222562 0.057 Uiso 1 1 calc R U . . .
C30 C 0.75247(16) 0.74974(9) 0.12098(9) 0.0505(5) Uani 1 1 d . . . . .
C31 C 0.79485(16) 0.78788(9) 0.06470(10) 0.0543(5) Uani 1 1 d . . . . .
H31 H 0.752130 0.785167 0.021746 0.065 Uiso 1 1 calc R U . . .
C32 C 0.62112(16) 0.72744(8) 0.11853(9) 0.0472(4) Uani 1 1 d . . . . .
H32 H 0.591619 0.720154 0.069887 0.057 Uiso 1 1 calc R U . . .
C33 C 0.58036(16) 0.66623(9) 0.16625(9) 0.0509(4) Uani 1 1 d . . . . .
H33 H 0.653363 0.646560 0.191511 0.061 Uiso 1 1 calc R U . . .
C34 C 0.38692(15) 0.54543(9) 0.04228(9) 0.0507(5) Uani 1 1 d . . . . .
H34 H 0.343676 0.547800 -0.000527 0.061 Uiso 1 1 calc R U . . .
C35 C 0.44682(15) 0.60645(9) 0.06855(9) 0.0489(4) Uani 1 1 d . . . . .
H35 H 0.445137 0.650105 0.043031 0.059 Uiso 1 1 calc R U . . .
C36 C 0.50847(16) 0.60348(9) 0.13151(9) 0.0489(4) Uani 1 1 d . . . . .
C37 C 0.51278(15) 0.53871(9) 0.16796(9) 0.0505(5) Uani 1 1 d . . . . .
H37 H 0.556606 0.536020 0.210564 0.061 Uiso 1 1 calc R U . . .
C38 C 0.45379(15) 0.47862(9) 0.14248(9) 0.0497(5) Uani 1 1 d . . . . .
H38 H 0.455857 0.435086 0.168185 0.060 Uiso 1 1 calc R U . . .
N1 N 1.08094(13) 1.08725(7) 0.44259(7) 0.0472(4) Uani 1 1 d . . . . .
N2 N 0.65583(13) 0.96388(7) 0.15561(7) 0.0529(4) Uani 1 1 d . . . . .
N3 N 0.13496(13) 0.65156(7) 0.26729(8) 0.0523(4) Uani 1 1 d . . . . .
N4 N 1.28621(14) 0.79084(8) 0.44799(8) 0.0539(4) Uani 1 1 d . . . . .
N5 N 0.89966(13) 0.83030(8) 0.07031(7) 0.0540(4) Uani 1 1 d . . . . .
N6 N 0.39144(12) 0.48109(7) 0.07967(7) 0.0503(4) Uani 1 1 d . . . . .
O1W O 0.2555(3) 0.35429(15) 0.04294(15) 0.0325(8) Uani 0.3 1 d . . P . .
H1WD H 0.291268 0.389197 0.063019 0.039 Uiso 0.3 1 d R U P . .
H1WB H 0.263368 0.358167 -0.000681 0.049 Uiso 0.3 1 d R U P . .
O2W O 0.6912(3) 0.72942(18) 0.37611(17) 0.0529(10) Uani 0.3 1 d . . P . .
H2WC H 0.648104 0.767461 0.377587 0.063 Uiso 0.3 1 d R U P . .
H2WB H 0.762264 0.739191 0.360737 0.079 Uiso 0.3 1 d R U P . .
O3W O 0.4229(3) 0.67862(19) 0.50256(18) 0.0529(10) Uani 0.3 1 d . . P . .
H3WC H 0.426850 0.633821 0.510933 0.064 Uiso 0.3 1 d R U P . .
H3WD H 0.480970 0.689461 0.475283 0.064 Uiso 0.3 1 d R U P . .
O4W O 0.5978(3) 0.5951(2) 0.4279(2) 0.0690(12) Uani 0.3 1 d . . P . .
H4WA H 0.585528 0.550785 0.435971 0.103 Uiso 0.3 1 d R U P . .
H4WB H 0.589298 0.603105 0.384761 0.103 Uiso 0.3 1 d R U P . .
O5W O 0.9181(3) 0.60763(19) 0.33534(17) 0.0504(10) Uani 0.3 1 d . . P . .
H5WC H 0.973870 0.636616 0.348427 0.060 Uiso 0.3 1 d R U P . .
H5WB H 0.904910 0.612646 0.292167 0.076 Uiso 0.3 1 d R U P . .
O6W O 0.4239(3) 0.54384(18) 0.4587(2) 0.0626(12) Uani 0.3 1 d . . P . .
H6WC H 0.371051 0.571972 0.440841 0.075 Uiso 0.3 1 d R U P . .
H6WB H 0.427091 0.550312 0.502282 0.094 Uiso 0.3 1 d R U P . .
O7W O 0.7600(3) 0.48150(15) 0.32556(14) 0.0638(9) Uani 0.4 1 d . . P . .
H7WC H 0.823914 0.482924 0.350972 0.077 Uiso 0.4 1 d R U P . .
H7WD H 0.698714 0.493164 0.350172 0.077 Uiso 0.4 1 d R U P . .
O8W O 0.2593(3) 0.57361(18) 0.53201(17) 0.0776(10) Uani 0.4 1 d . . P . .
H8WC H 0.194007 0.559942 0.511670 0.093 Uiso 0.4 1 d R U P . .
H8WA H 0.265727 0.552863 0.571090 0.116 Uiso 0.4 1 d R U P . .
O9W O 0.7103(3) 0.63365(17) 0.32557(16) 0.0728(10) Uani 0.4 1 d . . P . .
H9WA H 0.714503 0.678459 0.317293 0.109 Uiso 0.4 1 d R U P . .
H9WB H 0.776763 0.619699 0.344513 0.109 Uiso 0.4 1 d R U P . .


_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 1.393(2) . ?
C1 N1 1.3892(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(2) . ?
C3 C6 1.545(2) . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.371(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.563(2) . ?
C6 C25 1.572(2) . ?
C6 H6 1.0000 . ?
C7 C9 1.514(2) . ?
C7 C26 1.673(2) . ?
C7 H7 1.0000 . ?
C8 N2 1.3621(19) . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(2) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(2) . ?
C11 C13 1.525(2) . ?
C12 N2 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.515(2) . ?
C13 C32 1.683(2) . ?
C13 H13 1.0000 . ?
C14 C17 1.583(2) . ?
C14 C33 1.585(2) . ?
C14 H14 1.0000 . ?
C15 N3 1.371(2) . ?
C15 C16 1.396(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(2) . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 N3 1.392(2) . ?
C19 H19 0.9500 . ?
C20 N4 1.384(2) . ?
C20 C21 1.398(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(2) . ?
C22 C25 1.534(2) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 N4 1.377(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.555(2) . ?
C25 H25 1.0000 . ?
C26 C28 1.521(2) . ?
C26 H26 1.0000 . ?
C27 N5 1.378(2) . ?
C27 C28 1.390(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(2) . ?
C29 C30 1.389(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(2) . ?
C30 C32 1.490(2) . ?
C31 N5 1.392(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.532(2) . ?
C32 H32 1.0000 . ?
C33 C36 1.556(2) . ?
C33 H33 1.0000 . ?
C34 N6 1.398(2) . ?
C34 C35 1.403(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(2) . ?
C37 C38 1.379(2) . ?
C37 H37 0.9500 . ?
C38 N6 1.387(2) . ?
C38 H38 0.9500 . ?
O1W H1WD 0.8499 . ?
O1W H1WB 0.8500 . ?
O2W H2WC 0.8501 . ?
O2W H2WB 0.8499 . ?
O3W H3WC 0.8499 . ?
O3W H3WD 0.8499 . ?
O4W H4WA 0.8503 . ?
O4W H4WB 0.8501 . ?
O5W H5WC 0.8499 . ?
O5W H5WB 0.8500 . ?
O6W H6WC 0.8500 . ?
O6W H6WB 0.8500 . ?
O7W H7WC 0.8499 . ?
O7W H7WD 0.8498 . ?
O8W H8WC 0.8499 . ?
O8W H8WA 0.8500 . ?
O9W H9WA 0.8500 . ?
O9W H9WB 0.8500 . ?

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 N1 120.23(16) . . ?
C2 C1 H1 119.9 . . ?
N1 C1 H1 119.9 . . ?
C3 C2 C1 120.01(16) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.76(16) . . ?
C2 C3 C6 122.64(15) . . ?
C4 C3 C6 117.60(16) . . ?
C3 C4 C5 119.42(17) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.32(16) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C3 C6 C7 116.06(15) . . ?
C3 C6 C25 118.38(13) . . ?
C7 C6 C25 93.13(13) . . ?
C3 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
C25 C6 H6 109.4 . . ?
C9 C7 C6 120.02(15) . . ?
C9 C7 C26 114.64(13) . . ?
C6 C7 C26 85.10(12) . . ?
C9 C7 H7 111.5 . . ?
C6 C7 H7 111.5 . . ?
C26 C7 H7 111.5 . . ?
N2 C8 C9 120.85(17) . . ?
N2 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 119.22(16) . . ?
C8 C9 C7 123.40(16) . . ?
C10 C9 C7 115.97(16) . . ?
C9 C10 C11 120.32(17) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.46(16) . . ?
C12 C11 C13 115.18(15) . . ?
C10 C11 C13 121.19(15) . . ?
C11 C12 N2 120.07(16) . . ?
C11 C12 H12 120.0 . . ?
N2 C12 H12 120.0 . . ?
C14 C13 C11 116.52(15) . . ?
C14 C13 C32 89.72(13) . . ?
C11 C13 C32 114.23(13) . . ?
C14 C13 H13 111.6 . . ?
C11 C13 H13 111.6 . . ?
C32 C13 H13 111.6 . . ?
C13 C14 C17 116.42(15) . . ?
C13 C14 C33 90.06(13) . . ?
C17 C14 C33 114.40(14) . . ?
C13 C14 H14 111.4 . . ?
C17 C14 H14 111.4 . . ?
C33 C14 H14 111.4 . . ?
N3 C15 C16 120.65(17) . . ?
N3 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.14(17) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.41(17) . . ?
C16 C17 C14 115.94(16) . . ?
C18 C17 C14 124.65(16) . . ?
C19 C18 C17 119.88(17) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 N3 120.16(16) . . ?
C18 C19 H19 119.9 . . ?
N3 C19 H19 119.9 . . ?
N4 C20 C21 120.12(17) . . ?
N4 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.82(19) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.60(17) . . ?
C21 C22 C25 117.74(17) . . ?
C23 C22 C25 122.49(16) . . ?
C24 C23 C22 120.44(18) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
N4 C24 C23 120.05(18) . . ?
N4 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C25 C26 111.63(15) . . ?
C22 C25 C6 116.48(13) . . ?
C26 C25 C6 88.88(12) . . ?
C22 C25 H25 112.6 . . ?
C26 C25 H25 112.6 . . ?
C6 C25 H25 112.6 . . ?
C28 C26 C25 118.89(15) . . ?
C28 C26 C7 111.42(13) . . ?
C25 C26 C7 89.63(12) . . ?
C28 C26 H26 111.7 . . ?
C25 C26 H26 111.7 . . ?
C7 C26 H26 111.7 . . ?
N5 C27 C28 120.61(16) . . ?
N5 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.32(17) . . ?
C27 C28 C26 121.24(16) . . ?
C29 C28 C26 116.46(15) . . ?
C30 C29 C28 119.83(17) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 119.91(16) . . ?
C31 C30 C32 116.33(17) . . ?
C29 C30 C32 120.37(16) . . ?
C30 C31 N5 120.56(17) . . ?
C30 C31 H31 119.7 . . ?
N5 C31 H31 119.7 . . ?
C30 C32 C33 117.98(15) . . ?
C30 C32 C13 115.21(13) . . ?
C33 C32 C13 85.92(12) . . ?
C30 C32 H32 111.8 . . ?
C33 C32 H32 111.8 . . ?
C13 C32 H32 111.8 . . ?
C32 C33 C36 116.45(14) . . ?
C32 C33 C14 92.88(13) . . ?
C36 C33 C14 118.09(14) . . ?
C32 C33 H33 109.4 . . ?
C36 C33 H33 109.4 . . ?
C14 C33 H33 109.4 . . ?
N6 C34 C35 119.40(16) . . ?
N6 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.46(16) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.41(16) . . ?
C35 C36 C33 126.04(16) . . ?
C37 C36 C33 114.51(15) . . ?
C38 C37 C36 120.37(17) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 N6 120.67(17) . . ?
C37 C38 H38 119.7 . . ?
N6 C38 H38 119.7 . . ?
C5 N1 C1 119.25(14) . . ?
C8 N2 C12 120.05(15) . . ?
C15 N3 C19 119.76(15) . . ?
C24 N4 C20 119.97(15) . . ?
C27 N5 C31 119.76(15) . . ?
C38 N6 C34 119.68(14) . . ?
H1WD O1W H1WB 109.8 . . ?
H2WC O2W H2WB 109.8 . . ?
H3WC O3W H3WD 108.2 . . ?
H4WA O4W H4WB 109.4 . . ?
H5WC O5W H5WB 109.8 . . ?
H6WC O6W H6WB 109.8 . . ?
H7WC O7W H7WD 108.3 . . ?
H8WC O8W H8WA 109.8 . . ?
H9WA O9W H9WB 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
N1 C1 C2 C3 -0.5(2) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C2 C3 C6 -178.88(15) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C6 C3 C4 C5 178.80(15) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C2 C3 C6 C7 -18.0(2) . . . . ?
C4 C3 C6 C7 162.23(15) . . . . ?
C2 C3 C6 C25 -127.44(17) . . . . ?
C4 C3 C6 C25 52.8(2) . . . . ?
C3 C6 C7 C9 107.13(17) . . . . ?
C25 C6 C7 C9 -129.05(15) . . . . ?
C3 C6 C7 C26 -137.17(14) . . . . ?
C25 C6 C7 C26 -13.35(12) . . . . ?
N2 C8 C9 C10 -1.2(3) . . . . ?
N2 C8 C9 C7 164.67(15) . . . . ?
C6 C7 C9 C8 -7.6(2) . . . . ?
C26 C7 C9 C8 -106.55(18) . . . . ?
C6 C7 C9 C10 158.77(15) . . . . ?
C26 C7 C9 C10 59.8(2) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C7 C9 C10 C11 -165.09(15) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C9 C10 C11 C13 154.93(16) . . . . ?
C10 C11 C12 N2 -0.4(3) . . . . ?
C13 C11 C12 N2 -157.76(15) . . . . ?
C12 C11 C13 C14 -167.30(15) . . . . ?
C10 C11 C13 C14 35.8(2) . . . . ?
C12 C11 C13 C32 90.07(18) . . . . ?
C10 C11 C13 C32 -66.8(2) . . . . ?
C11 C13 C14 C17 116.63(17) . . . . ?
C32 C13 C14 C17 -126.23(14) . . . . ?
C11 C13 C14 C33 -125.88(15) . . . . ?
C32 C13 C14 C33 -8.73(12) . . . . ?
N3 C15 C16 C17 0.1(2) . . . . ?
C15 C16 C17 C18 -0.1(2) . . . . ?
C15 C16 C17 C14 179.44(14) . . . . ?
C13 C14 C17 C16 -151.01(15) . . . . ?
C33 C14 C17 C16 105.89(17) . . . . ?
C13 C14 C17 C18 28.5(2) . . . . ?
C33 C14 C17 C18 -74.6(2) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C14 C17 C18 C19 -179.77(15) . . . . ?
C17 C18 C19 N3 0.7(2) . . . . ?
N4 C20 C21 C22 -0.3(2) . . . . ?
C20 C21 C22 C23 0.9(2) . . . . ?
C20 C21 C22 C25 -174.51(14) . . . . ?
C21 C22 C23 C24 -1.2(2) . . . . ?
C25 C22 C23 C24 173.94(15) . . . . ?
C22 C23 C24 N4 1.0(2) . . . . ?
C21 C22 C25 C26 142.86(15) . . . . ?
C23 C22 C25 C26 -32.4(2) . . . . ?
C21 C22 C25 C6 -117.12(17) . . . . ?
C23 C22 C25 C6 67.7(2) . . . . ?
C3 C6 C25 C22 22.6(2) . . . . ?
C7 C6 C25 C22 -99.38(16) . . . . ?
C3 C6 C25 C26 136.31(16) . . . . ?
C7 C6 C25 C26 14.33(13) . . . . ?
C22 C25 C26 C28 -140.76(15) . . . . ?
C6 C25 C26 C28 101.08(16) . . . . ?
C22 C25 C26 C7 104.81(14) . . . . ?
C6 C25 C26 C7 -13.35(12) . . . . ?
C9 C7 C26 C28 13.3(2) . . . . ?
C6 C7 C26 C28 -107.61(15) . . . . ?
C9 C7 C26 C25 134.35(15) . . . . ?
C6 C7 C26 C25 13.48(12) . . . . ?
N5 C27 C28 C29 0.7(2) . . . . ?
N5 C27 C28 C26 -159.10(15) . . . . ?
C25 C26 C28 C27 -21.0(2) . . . . ?
C7 C26 C28 C27 81.04(19) . . . . ?
C25 C26 C28 C29 178.69(14) . . . . ?
C7 C26 C28 C29 -79.27(19) . . . . ?
C27 C28 C29 C30 -1.2(2) . . . . ?
C26 C28 C29 C30 159.48(15) . . . . ?
C28 C29 C30 C31 0.9(2) . . . . ?
C28 C29 C30 C32 -157.56(15) . . . . ?
C29 C30 C31 N5 0.0(3) . . . . ?
C32 C30 C31 N5 159.30(15) . . . . ?
C31 C30 C32 C33 160.76(15) . . . . ?
C29 C30 C32 C33 -40.0(2) . . . . ?
C31 C30 C32 C13 -99.97(17) . . . . ?
C29 C30 C32 C13 59.2(2) . . . . ?
C14 C13 C32 C30 -110.03(16) . . . . ?
C11 C13 C32 C30 9.1(2) . . . . ?
C14 C13 C32 C33 9.06(13) . . . . ?
C11 C13 C32 C33 128.24(15) . . . . ?
C30 C32 C33 C36 -128.72(16) . . . . ?
C13 C32 C33 C36 114.81(15) . . . . ?
C30 C32 C33 C14 107.80(16) . . . . ?
C13 C32 C33 C14 -8.67(12) . . . . ?
C13 C14 C33 C32 9.61(14) . . . . ?
C17 C14 C33 C32 128.89(15) . . . . ?
C13 C14 C33 C36 -112.55(17) . . . . ?
C17 C14 C33 C36 6.7(2) . . . . ?
N6 C34 C35 C36 -1.0(2) . . . . ?
C34 C35 C36 C37 1.4(3) . . . . ?
C34 C35 C36 C33 178.95(15) . . . . ?
C32 C33 C36 C35 -20.5(2) . . . . ?
C14 C33 C36 C35 88.7(2) . . . . ?
C32 C33 C36 C37 157.16(15) . . . . ?
C14 C33 C36 C37 -93.62(19) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C33 C36 C37 C38 -179.39(15) . . . . ?
C36 C37 C38 N6 1.3(2) . . . . ?
C4 C5 N1 C1 -0.3(2) . . . . ?
C2 C1 N1 C5 0.2(2) . . . . ?
C9 C8 N2 C12 -0.2(2) . . . . ?
C11 C12 N2 C8 1.0(2) . . . . ?
C16 C15 N3 C19 0.3(2) . . . . ?
C18 C19 N3 C15 -0.7(2) . . . . ?
C23 C24 N4 C20 -0.4(2) . . . . ?
C21 C20 N4 C24 0.1(2) . . . . ?
C28 C27 N5 C31 0.2(2) . . . . ?
C30 C31 N5 C27 -0.6(2) . . . . ?
C37 C38 N6 C34 -0.9(2) . . . . ?
C35 C34 N6 C38 0.7(2) . . . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_CP5
_database_code_depnum_ccdc_archive 'CCDC 2033940'
loop_
_audit_author_name
_audit_author_address
'Hu Fei-Long' 'guangxi University for nationalities'
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99 H69 Cd3 N15 O24.75'
_chemical_formula_weight         2201.89

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   41.888(16)
_cell_length_b                   13.237(5)
_cell_length_c                   37.521(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.236(13)
_cell_angle_gamma                90
_cell_volume                     20332(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             8880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.701
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66726
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             17740
_reflns_number_gt                14996
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0575P)²+71.2800P] 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         17740
_refine_ls_number_parameters     1288
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.109
_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
O24 O 0.8470(5) 0.3770(11) 0.5568(4) 0.186(6) Uani 0.5 1 d . . P . .
O25 O 0.8829(7) 0.2363(17) 0.5361(6) 0.143(9) Uani 0.25 1 d . . P . .
C1 C 0.54378(12) -0.1291(4) 0.45252(12) 0.0574(11) Uani 1 1 d . . . . .
H1 H 0.540699 -0.176647 0.469739 0.069 Uiso 1 1 calc R U . . .
C2 C 0.54273(11) -0.1614(4) 0.41737(12) 0.0582(11) Uani 1 1 d . . . . .
H2 H 0.538885 -0.229055 0.411339 0.070 Uiso 1 1 calc R U . . .
C3 C 0.54742(10) -0.0926(4) 0.39089(11) 0.0523(10) Uani 1 1 d . . . . .
C4 C 0.55287(15) 0.0065(4) 0.40167(14) 0.0721(15) Uani 1 1 d . . . . .
H4 H 0.556202 0.055356 0.385029 0.086 Uiso 1 1 calc R U . . .
C5 C 0.55335(15) 0.0327(4) 0.43751(14) 0.0713(15) Uani 1 1 d . . . . .
H5 H 0.556909 0.100132 0.444164 0.086 Uiso 1 1 calc R U . . .
C6 C 0.54733(11) -0.1239(4) 0.35327(12) 0.0575(11) Uani 1 1 d . . . . .
H6 H 0.548969 -0.074254 0.336212 0.069 Uiso 1 1 calc R U . . .
C7 C 0.54502(11) -0.2199(4) 0.34243(11) 0.0535(11) Uani 1 1 d . . . . .
H7 H 0.543579 -0.266510 0.360566 0.064 Uiso 1 1 calc R U . . .
C8 C 0.54440(10) -0.2635(3) 0.30646(11) 0.0480(10) Uani 1 1 d . . . . .
C9 C 0.54271(11) -0.3686(4) 0.30327(12) 0.0554(11) Uani 1 1 d . . . . .
H9 H 0.542244 -0.405413 0.324268 0.067 Uiso 1 1 calc R U . . .
C10 C 0.54218(10) -0.3659(4) 0.24294(12) 0.0518(10) Uani 1 1 d . . . . .
H10 H 0.541416 -0.400324 0.221169 0.062 Uiso 1 1 calc R U . . .
C11 C 0.54374(10) -0.2597(3) 0.24228(11) 0.0467(9) Uani 1 1 d . . . . .
C12 C 0.54503(10) -0.2085(3) 0.27455(11) 0.0483(10) Uani 1 1 d . . . . .
H12 H 0.546305 -0.138333 0.275210 0.058 Uiso 1 1 calc R U . . .
C13 C 0.54373(11) -0.2038(4) 0.20801(12) 0.0572(11) Uani 1 1 d . . . . .
H13 H 0.544669 -0.133686 0.209542 0.069 Uiso 1 1 calc R U . . .
C14 C 0.54255(11) -0.2432(4) 0.17621(12) 0.0593(11) Uani 1 1 d . . . . .
H14 H 0.541813 -0.313297 0.174755 0.071 Uiso 1 1 calc R U . . .
C15 C 0.54225(10) -0.1874(4) 0.14180(12) 0.0546(11) Uani 1 1 d . . . . .
C16 C 0.54146(13) -0.0822(4) 0.13933(13) 0.0669(13) Uani 1 1 d . . . . .
H16 H 0.540256 -0.043584 0.159705 0.080 Uiso 1 1 calc R U . . .
C17 C 0.54247(14) -0.0347(4) 0.10631(14) 0.0687(14) Uani 1 1 d . . . . .
H17 H 0.542042 0.035478 0.105127 0.082 Uiso 1 1 calc R U . . .
C18 C 0.54472(13) -0.1896(4) 0.07938(13) 0.0676(13) Uani 1 1 d . . . . .
H18 H 0.545808 -0.227161 0.058717 0.081 Uiso 1 1 calc R U . . .
C19 C 0.54391(12) -0.2404(4) 0.11109(13) 0.0632(12) Uani 1 1 d . . . . .
H19 H 0.544488 -0.310672 0.111618 0.076 Uiso 1 1 calc R U . . .
C20 C 0.49131(13) 0.1709(4) 0.47018(13) 0.0600(12) Uani 1 1 d . . . . .
C21 C 0.50211(13) 0.2664(4) 0.45416(15) 0.0698(14) Uani 1 1 d . . . . .
C22 C 0.53371(19) 0.3025(6) 0.4669(3) 0.139(4) Uani 1 1 d . U . . .
H22 H 0.547973 0.268980 0.485556 0.166 Uiso 1 1 calc R U . . .
C23 C 0.5437(2) 0.3896(7) 0.4514(3) 0.172(4) Uani 1 1 d . U . . .
H23 H 0.564649 0.414980 0.459650 0.206 Uiso 1 1 calc R U . . .
C24 C 0.52196(18) 0.4384(6) 0.4235(3) 0.128(3) Uani 1 1 d . U . . .
C25 C 0.49151(15) 0.4032(5) 0.41030(18) 0.0889(19) Uani 1 1 d . . . . .
H25 H 0.477259 0.436897 0.391716 0.107 Uiso 1 1 calc R U . . .
C26 C 0.48212(13) 0.3151(4) 0.42539(15) 0.0756(16) Uani 1 1 d . . . . .
H26 H 0.461627 0.287992 0.415728 0.091 Uiso 1 1 calc R U . . .
C27 C 0.61410(13) 0.0649(4) 0.53598(13) 0.0633(12) Uani 1 1 d . . . . .
C28 C 0.65061(13) 0.0839(4) 0.54460(15) 0.0708(14) Uani 1 1 d . . . . .
C29 C 0.67206(14) 0.0025(5) 0.55076(16) 0.0769(15) Uani 1 1 d . . . . .
H29 H 0.663612 -0.062711 0.549308 0.092 Uiso 1 1 calc R U . . .
C30 C 0.70515(17) 0.0153(6) 0.5589(2) 0.099(2) Uani 1 1 d . . . . .
H30 H 0.719344 -0.039509 0.561912 0.119 Uiso 1 1 calc R U . . .
C31 C 0.71639(19) 0.1118(8) 0.5623(3) 0.124(3) Uani 1 1 d D . . . .
C32 C 0.6968(2) 0.1955(7) 0.5566(3) 0.141(4) Uani 1 1 d . . . . .
H32 H 0.705683 0.260125 0.558431 0.170 Uiso 1 1 calc R U . . .
C33 C 0.66281(19) 0.1808(6) 0.5479(2) 0.112(2) Uani 1 1 d . . . . .
H33 H 0.648716 0.235953 0.544452 0.134 Uiso 1 1 calc R U . . .
C34 C 0.61890(13) 0.5170(4) 0.80338(13) 0.0625(12) Uani 1 1 d . . . . .
H34 H 0.616298 0.565091 0.820606 0.075 Uiso 1 1 calc R U . . .
C36 C 0.61713(12) 0.5454(4) 0.76766(14) 0.0620(12) Uani 1 1 d . . . . .
H36 H 0.613404 0.613156 0.761594 0.074 Uiso 1 1 calc R U . . .
C37 C 0.62627(12) 0.3844(4) 0.75138(12) 0.0589(12) Uani 1 1 d . . . . .
H37 H 0.628847 0.337695 0.733669 0.071 Uiso 1 1 calc R U . . .
C38 C 0.62861(12) 0.3501(4) 0.78609(12) 0.0610(12) Uani 1 1 d . . . . .
H38 H 0.632915 0.282256 0.791458 0.073 Uiso 1 1 calc R U . . .
C39 C 0.62453(10) 0.4170(4) 0.81369(12) 0.0526(10) Uani 1 1 d . . . . .
C40 C 0.62478(11) 0.3838(4) 0.85079(12) 0.0612(12) Uani 1 1 d . . . . .
H40 H 0.622265 0.432518 0.867828 0.073 Uiso 1 1 calc R U . . .
C41 C 0.62836(11) 0.2880(4) 0.86185(12) 0.0604(12) Uani 1 1 d . . . . .
H41 H 0.631846 0.242192 0.844274 0.073 Uiso 1 1 calc R U . . .
C42 C 0.62765(10) 0.2435(4) 0.89775(12) 0.0568(12) Uani 1 1 d . . . . .
C43 C 0.62262(11) 0.2997(4) 0.92757(12) 0.0606(12) Uani 1 1 d . . . . .
H43 H 0.620134 0.369402 0.925584 0.073 Uiso 1 1 calc R U . . .
C44 C 0.62134(11) 0.2524(4) 0.95987(12) 0.0619(12) Uani 1 1 d . . . . .
C46 C 0.61009(13) 0.2717(5) 1.02110(15) 0.0757(15) Uani 1 1 d . . . . .
H46 H 0.606577 0.202263 1.020349 0.091 Uiso 1 1 calc R U . . .
C49 C 0.60814(12) 0.3125(4) 1.11785(14) 0.0638(12) Uani 1 1 d . . . . .
H49 H 0.608382 0.272007 1.138169 0.077 Uiso 1 1 calc R U . . .
C50 C 0.60786(15) 0.4708(4) 1.09342(15) 0.0720(14) Uani 1 1 d . . . . .
H50 H 0.607940 0.540714 1.095949 0.086 Uiso 1 1 calc R U . . .
C51 C 0.60762(15) 0.4292(5) 1.05910(16) 0.0838(17) Uani 1 1 d . . . . .
H51 H 0.607205 0.470497 1.038968 0.101 Uiso 1 1 calc R U . . .
C52 C 0.71181(15) 0.5032(5) 0.77539(17) 0.0814(17) Uani 1 1 d . . . . .
H52 H 0.709267 0.572948 0.773891 0.098 Uiso 1 1 calc R U . . .
C53 C 0.71313(16) 0.4550(7) 0.80900(19) 0.101(2) Uani 1 1 d . . . . .
H53 H 0.711392 0.492056 0.829556 0.121 Uiso 1 1 calc R U . . .
C54 C 0.71714(12) 0.3497(6) 0.8109(2) 0.090(2) Uani 1 1 d . . . . .
C55 C 0.71982(13) 0.2989(5) 0.7805(2) 0.0850(18) Uani 1 1 d . . . . .
H55 H 0.722745 0.229234 0.781210 0.102 Uiso 1 1 calc R U . . .
C57 C 0.71849(16) 0.2877(7) 0.8448(2) 0.112(3) Uani 1 1 d . . . . .
H57 H 0.722968 0.219496 0.842339 0.134 Uiso 1 1 calc R U . . .
C58 C 0.71485(14) 0.3110(8) 0.8735(2) 0.124(3) Uani 1 1 d D . . . .
H58 H 0.711355 0.379487 0.876693 0.148 Uiso 1 1 calc R U . . .
C59 C 0.71503(14) 0.2456(7) 0.90612(17) 0.092(2) Uani 1 1 d D . . . .
C60 C 0.71888(15) 0.1409(8) 0.90684(18) 0.099(2) Uani 1 1 d . . . . .
H60 H 0.722372 0.110528 0.885650 0.118 Uiso 1 1 calc R U . . .
C61 C 0.71303(15) 0.1244(7) 0.96552(19) 0.095(2) Uani 1 1 d . . . . .
H61 H 0.711981 0.083826 0.985484 0.114 Uiso 1 1 calc R U . . .
C62 C 0.70938(13) 0.2262(6) 0.96876(15) 0.0843(19) Uani 1 1 d . . . . .
C63 C 0.71006(13) 0.2877(6) 0.93847(18) 0.092(2) Uani 1 1 d . . . . .
H63 H 0.707170 0.357108 0.940034 0.110 Uiso 1 1 calc R U . . .
C64 C 0.70432(14) 0.2632(7) 1.0049(2) 0.096(2) Uani 1 1 d . . . . .
H64 H 0.704402 0.212980 1.022244 0.115 Uiso 1 1 calc R U . . .
C65 C 0.70007(16) 0.3497(6) 1.0154(2) 0.0944(19) Uani 1 1 d . . . . .
H65 H 0.698032 0.401518 0.998306 0.113 Uiso 1 1 calc R U . . .
C66 C 0.69793(13) 0.3777(5) 1.05354(17) 0.0769(16) Uani 1 1 d . . . . .
C67 C 0.69725(14) 0.3083(5) 1.08030(18) 0.0838(17) Uani 1 1 d . . . . .
H67 H 0.696442 0.239802 1.074699 0.101 Uiso 1 1 calc R U . . .
C68 C 0.69775(13) 0.3395(4) 1.11628(16) 0.0722(14) Uani 1 1 d . . . . .
H68 H 0.697431 0.290726 1.134057 0.087 Uiso 1 1 calc R U . . .
C69 C 0.69827(19) 0.5036(5) 1.0990(2) 0.096(2) Uani 1 1 d . . . . .
H69 H 0.698284 0.571977 1.104772 0.115 Uiso 1 1 calc R U . . .
C70 C 0.6978(2) 0.4773(6) 1.0637(2) 0.101(2) Uani 1 1 d . . . . .
H70 H 0.697493 0.527613 1.046292 0.121 Uiso 1 1 calc R U . . .
C71 C 0.55439(10) 0.6180(4) 0.68513(12) 0.0516(10) Uani 1 1 d . . . . .
C72 C 0.52447(10) 0.6741(3) 0.69095(14) 0.0548(11) Uani 1 1 d . . . . .
C73 C 0.52399(14) 0.7791(4) 0.6916(2) 0.089(2) Uani 1 1 d . . . . .
H73 H 0.541761 0.815083 0.687054 0.107 Uiso 1 1 calc R U . . .
C74 C 0.49761(15) 0.8305(4) 0.6990(2) 0.107(3) Uani 1 1 d . . . . .
H74 H 0.497306 0.900703 0.699511 0.129 Uiso 1 1 calc R U . . .
C75 C 0.47166(13) 0.7753(4) 0.7057(2) 0.0844(19) Uani 1 1 d . . . . .
C76 C 0.47134(11) 0.6721(4) 0.70571(17) 0.0718(15) Uani 1 1 d . . . . .
H76 H 0.453757 0.636655 0.711035 0.086 Uiso 1 1 calc R U . . .
C77 C 0.49795(11) 0.6216(4) 0.69759(15) 0.0637(13) Uani 1 1 d . . . . .
H77 H 0.497873 0.551373 0.696624 0.076 Uiso 1 1 calc R U . . .
C79 C 0.68062(11) 0.6974(3) 0.70737(13) 0.0514(10) Uani 1 1 d . . . . .
C80 C 0.67053(10) 0.8006(3) 0.71857(12) 0.0498(10) Uani 1 1 d . . . . .
C81 C 0.69295(10) 0.8790(3) 0.72491(13) 0.0550(11) Uani 1 1 d . . . . .
H81 H 0.714453 0.867198 0.723199 0.066 Uiso 1 1 calc R U . . .
C82 C 0.68380(12) 0.9746(3) 0.73375(16) 0.0650(14) Uani 1 1 d . . . . .
H82 H 0.698776 1.027457 0.737597 0.078 Uiso 1 1 calc R U . . .
C83 C 0.65221(13) 0.9894(3) 0.73669(17) 0.0663(14) Uani 1 1 d . . . . .
C84 C 0.62964(13) 0.9126(4) 0.7315(2) 0.0829(18) Uani 1 1 d . . . . .
H84 H 0.608383 0.924376 0.734150 0.100 Uiso 1 1 calc R U . . .
C85 C 0.63887(12) 0.8178(4) 0.72224(17) 0.0688(14) Uani 1 1 d . . . . .
H85 H 0.623747 0.765412 0.718476 0.083 Uiso 1 1 calc R U . . .
C87 C 0.64165(11) 0.3443(3) 0.66254(11) 0.0462(9) Uani 1 1 d . . . . .
C88 C 0.65256(10) 0.2388(3) 0.65465(11) 0.0450(9) Uani 1 1 d . . . . .
C89 C 0.68512(11) 0.2176(4) 0.65589(14) 0.0605(12) Uani 1 1 d . . . . .
H89 H 0.700529 0.269214 0.660275 0.073 Uiso 1 1 calc R U . . .
C90 C 0.69479(11) 0.1195(4) 0.65061(15) 0.0664(13) Uani 1 1 d . . . . .
H90 H 0.716729 0.104322 0.652207 0.080 Uiso 1 1 calc R U . . .
C91 C 0.63944(12) 0.0642(4) 0.64056(16) 0.0677(14) Uani 1 1 d . . . . .
H91 H 0.624021 0.012952 0.634760 0.081 Uiso 1 1 calc R U . . .
C92 C 0.62999(11) 0.1617(4) 0.64688(15) 0.0637(13) Uani 1 1 d . . . . .
H92 H 0.608038 0.175453 0.645863 0.076 Uiso 1 1 calc R U . . .
C93 C 0.67149(12) 0.0450(3) 0.64299(13) 0.0568(11) Uani 1 1 d . . . . .
C95 C 0.76735(11) 0.4456(4) 0.67614(15) 0.0624(12) Uani 1 1 d . . . . .
C96 C 0.79791(12) 0.3999(4) 0.66744(16) 0.0706(14) Uani 1 1 d . . . . .
C97 C 0.82566(14) 0.4607(6) 0.6702(2) 0.097(2) Uani 1 1 d . . . . .
H97 H 0.825722 0.527169 0.678285 0.116 Uiso 1 1 calc R U . . .
C98 C 0.85368(16) 0.4182(8) 0.6605(3) 0.130(4) Uani 1 1 d . . . . .
H98 H 0.872369 0.456910 0.661502 0.156 Uiso 1 1 calc R U . . .
C99 C 0.85286(19) 0.3187(8) 0.6496(3) 0.128(4) Uani 1 1 d . . . . .
C100 C 0.82620(19) 0.2589(7) 0.6477(3) 0.123(3) Uani 1 1 d . . . . .
H100 H 0.826261 0.191937 0.640207 0.147 Uiso 1 1 calc R U . . .
C101 C 0.79878(16) 0.3008(5) 0.6575(2) 0.103(2) Uani 1 1 d . . . . .
H101 H 0.780602 0.260253 0.657323 0.124 Uiso 1 1 calc R U . . .
C103 C 0.71822(12) 0.3505(4) 0.74916(18) 0.0760(15) Uani 1 1 d . . . . .
H103 H 0.720080 0.313554 0.728612 0.091 Uiso 1 1 calc R U . . .
C104 C 0.60797(12) 0.2663(4) 1.08552(14) 0.0679(13) Uani 1 1 d . . . . .
H104 H 0.607831 0.196211 1.083856 0.081 Uiso 1 1 calc R U . . .
C105 C 0.63224(13) 0.1417(5) 0.90230(13) 0.0690(14) Uani 1 1 d . . . . .
H105 H 0.635993 0.104958 0.882472 0.083 Uiso 1 1 calc R U . . .
C106 C 0.61618(13) 0.3121(5) 0.99233(14) 0.0752(15) Uani 1 1 d . . . . .
H106 H 0.617483 0.382156 0.991394 0.090 Uiso 1 1 calc R U . . .
C107 C 0.62624(13) 0.1487(5) 0.96081(14) 0.0751(16) Uani 1 1 d . . . . .
H107 H 0.625647 0.115995 0.982603 0.090 Uiso 1 1 calc R U . . .
C108 C 0.60801(11) 0.3240(4) 1.05575(15) 0.0669(14) Uani 1 1 d . . . . .
Cd1 Cd 0.54914(2) 0.01265(2) 0.52228(2) 0.04973(10) Uani 1 1 d . . . . .
Cd2 Cd 0.61224(2) 0.52600(2) 0.68049(2) 0.04448(10) Uani 1 1 d . . . . .
Cd3 Cd 0.70882(2) 0.51893(2) 0.68736(2) 0.05319(11) Uani 1 1 d . . . . .
N2 N 0.54401(10) -0.0871(3) 0.07671(10) 0.0607(10) Uani 1 1 d . . . . .
N3 N 0.5328(2) 0.5314(7) 0.4067(3) 0.189(5) Uani 1 1 d . . . . .
O23 O 0.7618(2) 0.2134(11) 0.5753(4) 0.319(8) Uani 1 1 d . . . . .
N5 N 0.71414(9) 0.4508(3) 0.74525(12) 0.0640(10) Uani 1 1 d . . . . .
N6 N 0.71803(14) 0.0797(5) 0.93523(18) 0.1052(18) Uani 1 1 d . . . . .
N7 N 0.69867(9) 0.4368(3) 1.12564(11) 0.0608(10) Uani 1 1 d . . . . .
N8 N 0.60798(9) 0.4140(3) 1.12224(10) 0.0552(9) Uani 1 1 d . . . . .
N9 N 0.63177(11) 0.0904(4) 0.93314(13) 0.0768(12) Uani 1 1 d . . . . .
N10 N 0.62051(9) 0.4805(3) 0.74106(10) 0.0503(8) Uani 1 1 d . . . . .
N11 N 0.64241(13) 1.0908(4) 0.74627(18) 0.0939(17) Uani 1 1 d . . . . .
N12 N 0.44402(14) 0.8304(5) 0.7159(2) 0.120(2) Uani 1 1 d . . . . .
N13 N 0.68187(13) -0.0607(4) 0.63722(13) 0.0768(13) Uani 1 1 d . . . . .
N14 N 0.8824(2) 0.2771(9) 0.6384(3) 0.178(5) Uani 1 1 d . . . . .
N15 N 0.54172(10) -0.4203(3) 0.27272(10) 0.0575(9) Uani 1 1 d . . . . .
N16 N 0.54901(10) -0.0331(3) 0.46313(10) 0.0594(10) Uani 1 1 d . . . . .
O1 O 0.90531(17) 0.3366(8) 0.6393(3) 0.227(5) Uani 1 1 d . . . . .
O2 O 0.8817(2) 0.1896(8) 0.6304(3) 0.235(6) Uani 1 1 d . . . . .
O3 O 0.76725(9) 0.5367(3) 0.68434(12) 0.0764(10) Uani 1 1 d . . . . .
O4 O 0.74343(8) 0.3877(3) 0.67460(12) 0.0761(10) Uani 1 1 d . . . . .
O5 O 0.71006(8) 0.6827(2) 0.70790(11) 0.0727(10) Uani 1 1 d . . . . .
O6 O 0.65971(8) 0.6298(2) 0.69798(11) 0.0666(9) Uani 1 1 d . . . . .
O7 O 0.66092(12) 1.1606(3) 0.74648(18) 0.123(2) Uani 1 1 d . . . . .
O8 O 0.61567(14) 1.1022(4) 0.7527(3) 0.180(4) Uani 1 1 d . . . . .
O9 O 0.58044(7) 0.6675(3) 0.68964(11) 0.0681(9) Uani 1 1 d . . . . .
O10 O 0.55225(8) 0.5263(2) 0.67672(9) 0.0581(8) Uani 1 1 d . . . . .
O11 O 0.44566(16) 0.9228(4) 0.7175(3) 0.183(4) Uani 1 1 d . . . . .
O12 O 0.42081(12) 0.7804(4) 0.72077(17) 0.128(2) Uani 1 1 d . . . . .
O13 O 0.66230(8) 0.4131(3) 0.67119(11) 0.0720(10) Uani 1 1 d . . . . .
O14 O 0.61189(7) 0.3586(2) 0.66087(9) 0.0560(7) Uani 1 1 d . . . . .
O15 O 0.71099(11) -0.0756(3) 0.63928(14) 0.1028(15) Uani 1 1 d . . . . .
O16 O 0.66104(11) -0.1257(3) 0.63113(14) 0.1004(15) Uani 1 1 d . . . . .
O17 O 0.46375(9) 0.1378(3) 0.45588(10) 0.0750(10) Uani 1 1 d . . . . .
O18 O 0.51050(10) 0.1300(3) 0.49641(10) 0.0778(10) Uani 1 1 d . . . . .
O19 O 0.51361(18) 0.5795(5) 0.3864(2) 0.147(2) Uani 1 1 d . . . . .
O20 O 0.5615(2) 0.5473(10) 0.4123(5) 0.400(12) Uani 1 1 d . . . . .
O21 O 0.60483(9) -0.0225(3) 0.54193(11) 0.0701(9) Uani 1 1 d . . . . .
O22 O 0.59502(10) 0.1355(3) 0.52378(11) 0.0814(11) Uani 1 1 d . . . . .
N4 N 0.7529(2) 0.1270(11) 0.5736(4) 0.204(5) Uani 1 1 d D . . . .
O26 O 0.7705(2) 0.0535(11) 0.5776(4) 0.284(8) 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 N16 1.337(6) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(7) . ?
C3 C6 1.471(6) . ?
C4 C5 1.385(7) . ?
C4 H4 0.9300 . ?
C5 N16 1.338(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.331(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.463(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(6) . ?
C8 C12 1.407(6) . ?
C9 N15 1.328(6) . ?
C9 H9 0.9300 . ?
C10 N15 1.333(6) . ?
C10 C11 1.407(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(6) . ?
C11 C13 1.484(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.293(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.485(6) . ?
C14 H14 0.9300 . ?
C15 C19 1.364(7) . ?
C15 C16 1.396(7) . ?
C16 C17 1.398(7) . ?
C16 H16 0.9300 . ?
C17 N2 1.323(6) . ?
C17 H17 0.9300 . ?
C18 N2 1.360(7) . ?
C18 C19 1.373(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O17 1.245(6) . ?
C20 O18 1.254(6) . ?
C20 C21 1.510(7) . ?
C21 C26 1.378(7) . ?
C21 C22 1.393(8) . ?
C22 C23 1.395(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.349(8) . ?
C24 N3 1.496(10) . ?
C25 C26 1.389(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O22 1.252(6) . ?
C27 O21 1.256(6) . ?
C27 C28 1.515(7) . ?
C27 Cd1 2.749(5) . ?
C28 C33 1.378(9) . ?
C28 C29 1.390(8) . ?
C29 C30 1.365(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.369(12) . ?
C31 N4 1.512(10) . ?
C32 C33 1.404(11) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C36 1.379(7) . ?
C34 C39 1.385(7) . ?
C34 H34 0.9300 . ?
C36 N10 1.347(6) . ?
C36 H36 0.9300 . ?
C37 N10 1.337(6) . ?
C37 C38 1.363(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.400(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.458(6) . ?
C40 C41 1.332(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.476(7) . ?
C41 H41 0.9300 . ?
C42 C105 1.366(8) . ?
C42 C43 1.396(6) . ?
C43 C44 1.375(7) . ?
C43 H43 0.9300 . ?
C44 C107 1.388(8) . ?
C44 C106 1.506(7) . ?
C46 C106 1.278(7) . ?
C46 C108 1.491(7) . ?
C46 H46 0.9300 . ?
C49 N8 1.354(6) . ?
C49 C104 1.357(7) . ?
C49 H49 0.9300 . ?
C50 N8 1.317(7) . ?
C50 C51 1.399(8) . ?
C50 H50 0.9300 . ?
C51 C108 1.399(8) . ?
C51 H51 0.9300 . ?
C52 N5 1.348(8) . ?
C52 C53 1.403(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.403(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.349(10) . ?
C54 C57 1.504(10) . ?
C55 C103 1.351(8) . ?
C55 H55 0.9300 . ?
C57 C58 1.162(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.497(8) . ?
C58 H58 0.9300 . ?
C59 C63 1.391(9) . ?
C59 C60 1.394(10) . ?
C60 N6 1.345(9) . ?
C60 H60 0.9300 . ?
C61 N6 1.336(9) . ?
C61 C62 1.364(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.404(9) . ?
C62 C64 1.499(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.236(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.499(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.365(9) . ?
C66 C70 1.374(9) . ?
C67 C68 1.407(8) . ?
C67 H67 0.9300 . ?
C68 N7 1.334(7) . ?
C68 H68 0.9300 . ?
C69 N7 1.332(8) . ?
C69 C70 1.367(10) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 O9 1.253(5) . ?
C71 O10 1.253(5) . ?
C71 C72 1.512(6) . ?
C71 Cd2 2.750(4) . ?
C72 C77 1.377(6) . ?
C72 C73 1.391(7) . ?
C73 C74 1.375(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.376(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.365(8) . ?
C75 N12 1.486(7) . ?
C76 C77 1.388(7) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C79 O5 1.244(5) . ?
C79 O6 1.249(5) . ?
C79 C80 1.515(6) . ?
C80 C85 1.381(6) . ?
C80 C81 1.386(6) . ?
C81 C82 1.383(6) . ?
C81 H81 0.9300 . ?
C82 C83 1.365(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.374(7) . ?
C83 N11 1.471(6) . ?
C84 C85 1.378(7) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C87 O14 1.249(5) . ?
C87 O13 1.250(5) . ?
C87 C88 1.519(6) . ?
C88 C92 1.380(6) . ?
C88 C89 1.383(6) . ?
C89 C90 1.388(7) . ?
C89 H89 0.9300 . ?
C90 C93 1.374(7) . ?
C90 H90 0.9300 . ?
C91 C93 1.350(7) . ?
C91 C92 1.385(7) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C93 N13 1.495(6) . ?
C95 O3 1.245(6) . ?
C95 O4 1.253(6) . ?
C95 C96 1.513(7) . ?
C95 Cd3 2.751(5) . ?
C96 C101 1.367(9) . ?
C96 C97 1.399(8) . ?
C97 C98 1.418(10) . ?
C97 H97 0.9300 . ?
C98 C99 1.377(13) . ?
C98 H98 0.9300 . ?
C99 C100 1.359(12) . ?
C99 N14 1.491(10) . ?
C100 C101 1.393(8) . ?
C100 H100 0.9300 . ?
C101 H101 0.9300 . ?
C103 N5 1.343(7) . ?
C103 H103 0.9300 . ?
C104 C108 1.353(8) . ?
C104 H104 0.9300 . ?
C105 N9 1.346(7) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 N9 1.352(7) . ?
C107 H107 0.9300 . ?
Cd1 O17 2.261(3) 5_656 ?
Cd1 N16 2.299(4) . ?
Cd1 O18 2.304(3) . ?
Cd1 N2 2.318(4) 6_556 ?
Cd1 O21 2.339(4) . ?
Cd1 O22 2.510(4) . ?
Cd2 N8 2.297(4) 6_565 ?
Cd2 N10 2.305(4) . ?
Cd2 O14 2.334(3) . ?
Cd2 O9 2.365(3) . ?
Cd2 O6 2.392(3) . ?
Cd2 O10 2.487(3) . ?
Cd3 O5 2.297(3) . ?
Cd3 N5 2.319(5) . ?
Cd3 N7 2.339(4) 6_565 ?
Cd3 O13 2.372(3) . ?
Cd3 O4 2.376(3) . ?
Cd3 O3 2.485(4) . ?
Cd3 O6 2.625(3) . ?
N3 O19 1.172(9) . ?
N3 O20 1.194(11) . ?
O23 N4 1.201(16) . ?
N11 O8 1.204(7) . ?
N11 O7 1.205(7) . ?
N12 O12 1.221(7) . ?
N12 O11 1.226(8) . ?
N13 O16 1.212(6) . ?
N13 O15 1.222(6) . ?
N14 O2 1.195(15) . ?
N14 O1 1.238(13) . ?
N4 O26 1.211(15) . ?

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
N16 C1 C2 123.3(4) . . ?
N16 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 116.9(4) . . ?
C4 C3 C6 121.2(4) . . ?
C2 C3 C6 121.9(4) . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N16 C5 C4 123.9(5) . . ?
N16 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C7 C6 C3 123.2(4) . . ?
C7 C6 H6 118.4 . . ?
C3 C6 H6 118.4 . . ?
C6 C7 C8 130.1(4) . . ?
C6 C7 H7 114.9 . . ?
C8 C7 H7 114.9 . . ?
C9 C8 C12 116.9(4) . . ?
C9 C8 C7 117.6(4) . . ?
C12 C8 C7 125.5(4) . . ?
N15 C9 C8 125.4(4) . . ?
N15 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
N15 C10 C11 124.3(4) . . ?
N15 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C12 C11 C10 118.0(4) . . ?
C12 C11 C13 120.5(4) . . ?
C10 C11 C13 121.5(4) . . ?
C11 C12 C8 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
C8 C12 H12 120.4 . . ?
C14 C13 C11 126.2(5) . . ?
C14 C13 H13 116.9 . . ?
C11 C13 H13 116.9 . . ?
C13 C14 C15 126.4(5) . . ?
C13 C14 H14 116.8 . . ?
C15 C14 H14 116.8 . . ?
C19 C15 C16 117.5(4) . . ?
C19 C15 C14 119.1(5) . . ?
C16 C15 C14 123.3(4) . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N2 C17 C16 121.6(5) . . ?
N2 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N2 C18 C19 123.2(5) . . ?
N2 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C15 C19 C18 119.7(5) . . ?
C15 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
O17 C20 O18 124.6(5) . . ?
O17 C20 C21 116.9(4) . . ?
O18 C20 C21 118.5(5) . . ?
C26 C21 C22 119.0(5) . . ?
C26 C21 C20 121.3(5) . . ?
C22 C21 C20 119.5(5) . . ?
C21 C22 C23 119.1(6) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 122.1(6) . . ?
C25 C24 N3 118.5(7) . . ?
C23 C24 N3 119.3(7) . . ?
C24 C25 C26 117.9(6) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C21 C26 C25 122.3(5) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
O22 C27 O21 123.8(5) . . ?
O22 C27 C28 119.5(5) . . ?
O21 C27 C28 116.8(5) . . ?
O22 C27 Cd1 65.8(3) . . ?
O21 C27 Cd1 58.0(3) . . ?
C28 C27 Cd1 174.8(4) . . ?
C33 C28 C29 119.5(6) . . ?
C33 C28 C27 120.8(6) . . ?
C29 C28 C27 119.7(5) . . ?
C30 C29 C28 122.0(6) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C31 C30 C29 117.0(7) . . ?
C31 C30 H30 121.5 . . ?
C29 C30 H30 121.5 . . ?
C30 C31 C32 124.2(7) . . ?
C30 C31 N4 117.5(10) . . ?
C32 C31 N4 118.3(10) . . ?
C31 C32 C33 118.0(8) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C28 C33 C32 119.2(8) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C36 C34 C39 120.2(4) . . ?
C36 C34 H34 119.9 . . ?
C39 C34 H34 119.9 . . ?
N10 C36 C34 123.6(5) . . ?
N10 C36 H36 118.2 . . ?
C34 C36 H36 118.2 . . ?
N10 C37 C38 124.4(4) . . ?
N10 C37 H37 117.8 . . ?
C38 C37 H37 117.8 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 116.0(4) . . ?
C34 C39 C40 121.4(4) . . ?
C38 C39 C40 122.5(5) . . ?
C41 C40 C39 124.2(4) . . ?
C41 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C40 C41 C42 129.9(5) . . ?
C40 C41 H41 115.1 . . ?
C42 C41 H41 115.1 . . ?
C105 C42 C43 117.8(5) . . ?
C105 C42 C41 118.5(4) . . ?
C43 C42 C41 123.7(5) . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C107 116.1(5) . . ?
C43 C44 C106 120.9(5) . . ?
C107 C44 C106 123.0(5) . . ?
C106 C46 C108 126.9(6) . . ?
C106 C46 H46 116.5 . . ?
C108 C46 H46 116.5 . . ?
N8 C49 C104 123.8(5) . . ?
N8 C49 H49 118.1 . . ?
C104 C49 H49 118.1 . . ?
N8 C50 C51 121.9(5) . . ?
N8 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C108 118.5(6) . . ?
C50 C51 H51 120.7 . . ?
C108 C51 H51 120.7 . . ?
N5 C52 C53 121.6(6) . . ?
N5 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C52 C53 C54 118.6(7) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C55 C54 C53 118.8(6) . . ?
C55 C54 C57 116.5(7) . . ?
C53 C54 C57 124.7(8) . . ?
C103 C55 C54 119.2(6) . . ?
C103 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C58 C57 C54 130.5(10) . . ?
C58 C57 H57 114.8 . . ?
C54 C57 H57 114.7 . . ?
C57 C58 C59 128.7(10) . . ?
C57 C58 H58 115.7 . . ?
C59 C58 H58 115.7 . . ?
C63 C59 C60 114.8(6) . . ?
C63 C59 C58 120.3(8) . . ?
C60 C59 C58 124.8(7) . . ?
N6 C60 C59 126.3(7) . . ?
N6 C60 H60 116.9 . . ?
C59 C60 H60 116.9 . . ?
N6 C61 C62 123.6(7) . . ?
N6 C61 H61 118.2 . . ?
C62 C61 H61 118.2 . . ?
C61 C62 C63 118.6(6) . . ?
C61 C62 C64 116.4(7) . . ?
C63 C62 C64 125.0(8) . . ?
C59 C63 C62 120.4(8) . . ?
C59 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C65 C64 C62 130.5(8) . . ?
C65 C64 H64 114.8 . . ?
C62 C64 H64 114.8 . . ?
C64 C65 C66 125.1(8) . . ?
C64 C65 H65 117.5 . . ?
C66 C65 H65 117.5 . . ?
C67 C66 C70 116.1(6) . . ?
C67 C66 C65 123.5(6) . . ?
C70 C66 C65 120.4(6) . . ?
C66 C67 C68 120.7(6) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
N7 C68 C67 121.9(6) . . ?
N7 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
N7 C69 C70 123.6(6) . . ?
N7 C69 H69 118.2 . . ?
C70 C69 H69 118.2 . . ?
C69 C70 C66 120.9(6) . . ?
C69 C70 H70 119.6 . . ?
C66 C70 H70 119.6 . . ?
O9 C71 O10 123.6(4) . . ?
O9 C71 C72 116.7(4) . . ?
O10 C71 C72 119.6(4) . . ?
O9 C71 Cd2 59.1(2) . . ?
O10 C71 Cd2 64.6(2) . . ?
C72 C71 Cd2 174.3(3) . . ?
C77 C72 C73 119.1(4) . . ?
C77 C72 C71 120.2(4) . . ?
C73 C72 C71 120.6(4) . . ?
C74 C73 C72 120.9(5) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C75 C74 C73 118.3(5) . . ?
C75 C74 H74 120.9 . . ?
C73 C74 H74 120.9 . . ?
C76 C75 C74 122.7(5) . . ?
C76 C75 N12 118.8(5) . . ?
C74 C75 N12 118.4(5) . . ?
C75 C76 C77 118.2(5) . . ?
C75 C76 H76 120.9 . . ?
C77 C76 H76 120.9 . . ?
C72 C77 C76 120.8(5) . . ?
C72 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
O5 C79 O6 121.7(4) . . ?
O5 C79 C80 118.1(4) . . ?
O6 C79 C80 120.2(4) . . ?
C85 C80 C81 119.2(4) . . ?
C85 C80 C79 120.5(4) . . ?
C81 C80 C79 120.3(4) . . ?
C82 C81 C80 121.0(4) . . ?
C82 C81 H81 119.5 . . ?
C80 C81 H81 119.5 . . ?
C83 C82 C81 118.2(4) . . ?
C83 C82 H82 120.9 . . ?
C81 C82 H82 120.9 . . ?
C82 C83 C84 122.2(4) . . ?
C82 C83 N11 118.4(5) . . ?
C84 C83 N11 119.4(5) . . ?
C83 C84 C85 119.2(5) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
C80 C85 C84 120.2(4) . . ?
C80 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
O14 C87 O13 122.1(4) . . ?
O14 C87 C88 117.9(4) . . ?
O13 C87 C88 120.0(4) . . ?
C92 C88 C89 119.0(4) . . ?
C92 C88 C87 120.0(4) . . ?
C89 C88 C87 121.0(4) . . ?
C90 C89 C88 120.0(4) . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C93 C90 C89 119.0(4) . . ?
C93 C90 H90 120.5 . . ?
C89 C90 H90 120.5 . . ?
C93 C91 C92 118.7(4) . . ?
C93 C91 H91 120.7 . . ?
C92 C91 H91 120.7 . . ?
C88 C92 C91 121.1(4) . . ?
C88 C92 H92 119.4 . . ?
C91 C92 H92 119.4 . . ?
C91 C93 C90 122.1(4) . . ?
C91 C93 N13 118.8(4) . . ?
C90 C93 N13 119.1(4) . . ?
O3 C95 O4 124.0(5) . . ?
O3 C95 C96 119.2(5) . . ?
O4 C95 C96 116.8(5) . . ?
O3 C95 Cd3 64.6(3) . . ?
O4 C95 Cd3 59.5(2) . . ?
C96 C95 Cd3 175.2(4) . . ?
C101 C96 C97 120.2(6) . . ?
C101 C96 C95 121.0(5) . . ?
C97 C96 C95 118.8(6) . . ?
C96 C97 C98 118.2(8) . . ?
C96 C97 H97 120.9 . . ?
C98 C97 H97 120.9 . . ?
C99 C98 C97 119.1(7) . . ?
C99 C98 H98 120.4 . . ?
C97 C98 H98 120.4 . . ?
C100 C99 C98 122.7(7) . . ?
C100 C99 N14 119.4(10) . . ?
C98 C99 N14 117.9(9) . . ?
C99 C100 C101 118.0(8) . . ?
C99 C100 H100 121.0 . . ?
C101 C100 H100 121.0 . . ?
C96 C101 C100 121.7(7) . . ?
C96 C101 H101 119.2 . . ?
C100 C101 H101 119.2 . . ?
N5 C103 C55 125.2(7) . . ?
N5 C103 H103 117.4 . . ?
C55 C103 H103 117.4 . . ?
C108 C104 C49 118.9(5) . . ?
C108 C104 H104 120.5 . . ?
C49 C104 H104 120.5 . . ?
N9 C105 C42 125.3(5) . . ?
N9 C105 H105 117.3 . . ?
C42 C105 H105 117.3 . . ?
C46 C106 C44 123.5(6) . . ?
C46 C106 H106 118.2 . . ?
C44 C106 H106 118.2 . . ?
N9 C107 C44 126.4(5) . . ?
N9 C107 H107 116.8 . . ?
C44 C107 H107 116.8 . . ?
C104 C108 C51 119.0(5) . . ?
C104 C108 C46 117.9(5) . . ?
C51 C108 C46 123.0(6) . . ?
O17 Cd1 N16 99.55(14) 5_656 . ?
O17 Cd1 O18 123.09(15) 5_656 . ?
N16 Cd1 O18 85.00(14) . . ?
O17 Cd1 N2 88.96(15) 5_656 6_556 ?
N16 Cd1 N2 168.65(15) . 6_556 ?
O18 Cd1 N2 84.06(14) . 6_556 ?
O17 Cd1 O21 90.53(14) 5_656 . ?
N16 Cd1 O21 92.86(14) . . ?
O18 Cd1 O21 146.25(14) . . ?
N2 Cd1 O21 94.56(14) 6_556 . ?
O17 Cd1 O22 143.42(13) 5_656 . ?
N16 Cd1 O22 92.14(14) . . ?
O18 Cd1 O22 92.22(14) . . ?
N2 Cd1 O22 85.30(14) 6_556 . ?
O21 Cd1 O22 54.13(12) . . ?
O17 Cd1 C27 117.18(15) 5_656 . ?
N16 Cd1 C27 92.66(14) . . ?
O18 Cd1 C27 119.23(16) . . ?
N2 Cd1 C27 90.06(14) 6_556 . ?
O21 Cd1 C27 27.08(14) . . ?
O22 Cd1 C27 27.05(14) . . ?
N8 Cd2 N10 173.58(14) 6_565 . ?
N8 Cd2 O14 91.96(13) 6_565 . ?
N10 Cd2 O14 93.00(12) . . ?
N8 Cd2 O9 86.08(14) 6_565 . ?
N10 Cd2 O9 92.04(13) . . ?
O14 Cd2 O9 146.25(11) . . ?
N8 Cd2 O6 87.40(14) 6_565 . ?
N10 Cd2 O6 86.40(13) . . ?
O14 Cd2 O6 125.54(11) . . ?
O9 Cd2 O6 88.07(11) . . ?
N8 Cd2 O10 94.11(12) 6_565 . ?
N10 Cd2 O10 89.74(12) . . ?
O14 Cd2 O10 92.56(11) . . ?
O9 Cd2 O10 54.10(10) . . ?
O6 Cd2 O10 141.83(11) . . ?
N8 Cd2 C71 90.87(13) 6_565 . ?
N10 Cd2 C71 90.22(13) . . ?
O14 Cd2 C71 119.59(13) . . ?
O9 Cd2 C71 27.02(12) . . ?
O6 Cd2 C71 114.87(13) . . ?
O10 Cd2 C71 27.10(12) . . ?
O5 Cd3 N5 93.56(16) . . ?
O5 Cd3 N7 94.72(15) . 6_565 ?
N5 Cd3 N7 170.48(15) . 6_565 ?
O5 Cd3 O13 127.01(12) . . ?
N5 Cd3 O13 85.44(14) . . ?
N7 Cd3 O13 85.84(14) 6_565 . ?
O5 Cd3 O4 141.84(12) . . ?
N5 Cd3 O4 87.86(15) . . ?
N7 Cd3 O4 88.51(14) 6_565 . ?
O13 Cd3 O4 91.14(12) . . ?
O5 Cd3 O3 88.49(12) . . ?
N5 Cd3 O3 100.34(14) . . ?
N7 Cd3 O3 84.56(14) 6_565 . ?
O13 Cd3 O3 143.88(13) . . ?
O4 Cd3 O3 53.92(12) . . ?
O5 Cd3 O6 52.00(10) . . ?
N5 Cd3 O6 89.90(13) . . ?
N7 Cd3 O6 91.51(13) 6_565 . ?
O13 Cd3 O6 75.01(11) . . ?
O4 Cd3 O6 166.10(11) . . ?
O3 Cd3 O6 139.91(11) . . ?
O5 Cd3 C95 115.27(14) . . ?
N5 Cd3 C95 95.40(15) . . ?
N7 Cd3 C95 85.28(15) 6_565 . ?
O13 Cd3 C95 117.57(15) . . ?
O4 Cd3 C95 27.04(13) . . ?
O3 Cd3 C95 26.90(13) . . ?
O6 Cd3 C95 166.64(13) . . ?
C17 N2 C18 117.7(4) . . ?
C17 N2 Cd1 123.1(4) . 6 ?
C18 N2 Cd1 119.0(3) . 6 ?
O19 N3 O20 122.9(9) . . ?
O19 N3 C24 119.6(8) . . ?
O20 N3 C24 117.1(9) . . ?
C103 N5 C52 116.6(5) . . ?
C103 N5 Cd3 118.2(4) . . ?
C52 N5 Cd3 125.2(4) . . ?
C61 N6 C60 116.3(7) . . ?
C69 N7 C68 116.7(5) . . ?
C69 N7 Cd3 123.2(4) . 6_566 ?
C68 N7 Cd3 119.4(4) . 6_566 ?
C50 N8 C49 117.8(4) . . ?
C50 N8 Cd2 124.7(3) . 6_566 ?
C49 N8 Cd2 117.2(3) . 6_566 ?
C105 N9 C107 114.1(5) . . ?
C37 N10 C36 115.7(4) . . ?
C37 N10 Cd2 121.0(3) . . ?
C36 N10 Cd2 123.1(3) . . ?
O8 N11 O7 121.9(5) . . ?
O8 N11 C83 118.8(5) . . ?
O7 N11 C83 119.3(5) . . ?
O12 N12 O11 124.8(6) . . ?
O12 N12 C75 117.5(6) . . ?
O11 N12 C75 117.6(6) . . ?
O16 N13 O15 124.5(5) . . ?
O16 N13 C93 118.2(5) . . ?
O15 N13 C93 117.3(5) . . ?
O2 N14 O1 126.8(9) . . ?
O2 N14 C99 117.0(10) . . ?
O1 N14 C99 116.3(11) . . ?
C9 N15 C10 116.2(4) . . ?
C1 N16 C5 116.4(4) . . ?
C1 N16 Cd1 120.3(3) . . ?
C5 N16 Cd1 123.3(3) . . ?
C95 O3 Cd3 88.5(3) . . ?
C95 O4 Cd3 93.4(3) . . ?
C79 O5 Cd3 101.0(3) . . ?
C79 O6 Cd2 168.9(3) . . ?
C79 O6 Cd3 85.3(3) . . ?
Cd2 O6 Cd3 105.66(12) . . ?
C71 O9 Cd2 93.9(3) . . ?
C71 O10 Cd2 88.3(3) . . ?
C87 O13 Cd3 169.1(3) . . ?
C87 O14 Cd2 100.9(3) . . ?
C20 O17 Cd1 115.1(3) . 5_656 ?
C20 O18 Cd1 153.9(4) . . ?
C27 O21 Cd1 94.9(3) . . ?
C27 O22 Cd1 87.2(3) . . ?
O23 N4 O26 125.7(11) . . ?
O23 N4 C31 115.2(13) . . ?
O26 N4 C31 118.8(12) . . ?

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
N16 C1 C2 C3 0.4(8) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C6 178.4(4) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C6 C3 C4 C5 -178.8(5) . . . . ?
C3 C4 C5 N16 0.5(10) . . . . ?
C4 C3 C6 C7 173.9(5) . . . . ?
C2 C3 C6 C7 -4.7(7) . . . . ?
C3 C6 C7 C8 179.6(4) . . . . ?
C6 C7 C8 C9 178.2(5) . . . . ?
C6 C7 C8 C12 -2.5(8) . . . . ?
C12 C8 C9 N15 0.1(7) . . . . ?
C7 C8 C9 N15 179.5(4) . . . . ?
N15 C10 C11 C12 0.3(7) . . . . ?
N15 C10 C11 C13 -179.2(4) . . . . ?
C10 C11 C12 C8 -0.7(6) . . . . ?
C13 C11 C12 C8 178.9(4) . . . . ?
C9 C8 C12 C11 0.5(6) . . . . ?
C7 C8 C12 C11 -178.9(4) . . . . ?
C12 C11 C13 C14 -179.9(5) . . . . ?
C10 C11 C13 C14 -0.4(7) . . . . ?
C11 C13 C14 C15 179.4(4) . . . . ?
C13 C14 C15 C19 174.2(5) . . . . ?
C13 C14 C15 C16 -3.6(8) . . . . ?
C19 C15 C16 C17 -0.2(8) . . . . ?
C14 C15 C16 C17 177.6(5) . . . . ?
C15 C16 C17 N2 0.4(8) . . . . ?
C16 C15 C19 C18 0.0(7) . . . . ?
C14 C15 C19 C18 -177.9(5) . . . . ?
N2 C18 C19 C15 0.1(8) . . . . ?
O17 C20 C21 C26 0.8(8) . . . . ?
O18 C20 C21 C26 -179.8(6) . . . . ?
O17 C20 C21 C22 -174.6(7) . . . . ?
O18 C20 C21 C22 4.7(9) . . . . ?
C26 C21 C22 C23 3.1(14) . . . . ?
C20 C21 C22 C23 178.6(9) . . . . ?
C21 C22 C23 C24 -0.3(18) . . . . ?
C22 C23 C24 C25 -1.1(19) . . . . ?
C22 C23 C24 N3 -179.7(11) . . . . ?
C23 C24 C25 C26 -0.4(16) . . . . ?
N3 C24 C25 C26 178.2(9) . . . . ?
C22 C21 C26 C25 -4.7(11) . . . . ?
C20 C21 C26 C25 179.8(6) . . . . ?
C24 C25 C26 C21 3.4(12) . . . . ?
O22 C27 C28 C33 16.2(8) . . . . ?
O21 C27 C28 C33 -163.4(6) . . . . ?
O22 C27 C28 C29 -166.6(5) . . . . ?
O21 C27 C28 C29 13.9(7) . . . . ?
C33 C28 C29 C30 -2.2(10) . . . . ?
C27 C28 C29 C30 -179.5(6) . . . . ?
C28 C29 C30 C31 2.8(11) . . . . ?
C29 C30 C31 C32 -3.0(14) . . . . ?
C29 C30 C31 N4 176.3(9) . . . . ?
C30 C31 C32 C33 2.4(16) . . . . ?
N4 C31 C32 C33 -176.9(10) . . . . ?
C29 C28 C33 C32 1.5(11) . . . . ?
C27 C28 C33 C32 178.8(7) . . . . ?
C31 C32 C33 C28 -1.6(14) . . . . ?
C39 C34 C36 N10 0.2(8) . . . . ?
N10 C37 C38 C39 0.8(8) . . . . ?
C36 C34 C39 C38 0.9(7) . . . . ?
C36 C34 C39 C40 -176.6(5) . . . . ?
C37 C38 C39 C34 -1.3(7) . . . . ?
C37 C38 C39 C40 176.2(5) . . . . ?
C34 C39 C40 C41 176.4(5) . . . . ?
C38 C39 C40 C41 -1.0(7) . . . . ?
C39 C40 C41 C42 -177.0(4) . . . . ?
C40 C41 C42 C105 -179.6(5) . . . . ?
C40 C41 C42 C43 0.2(8) . . . . ?
C105 C42 C43 C44 -2.1(7) . . . . ?
C41 C42 C43 C44 178.1(4) . . . . ?
C42 C43 C44 C107 1.8(7) . . . . ?
C42 C43 C44 C106 179.6(4) . . . . ?
N8 C50 C51 C108 -1.0(9) . . . . ?
N5 C52 C53 C54 0.3(10) . . . . ?
C52 C53 C54 C55 0.5(9) . . . . ?
C52 C53 C54 C57 -179.1(6) . . . . ?
C53 C54 C55 C103 -0.7(9) . . . . ?
C57 C54 C55 C103 178.9(5) . . . . ?
C55 C54 C57 C58 -174.7(8) . . . . ?
C53 C54 C57 C58 4.9(12) . . . . ?
C54 C57 C58 C59 177.2(6) . . . . ?
C57 C58 C59 C63 -179.8(7) . . . . ?
C57 C58 C59 C60 -2.0(11) . . . . ?
C63 C59 C60 N6 0.3(10) . . . . ?
C58 C59 C60 N6 -177.5(6) . . . . ?
N6 C61 C62 C63 1.7(10) . . . . ?
N6 C61 C62 C64 -179.3(6) . . . . ?
C60 C59 C63 C62 0.4(8) . . . . ?
C58 C59 C63 C62 178.3(5) . . . . ?
C61 C62 C63 C59 -1.3(8) . . . . ?
C64 C62 C63 C59 179.8(5) . . . . ?
C61 C62 C64 C65 -179.2(7) . . . . ?
C63 C62 C64 C65 -0.3(11) . . . . ?
C62 C64 C65 C66 -174.9(5) . . . . ?
C64 C65 C66 C67 -6.7(10) . . . . ?
C64 C65 C66 C70 170.6(7) . . . . ?
C70 C66 C67 C68 -2.4(9) . . . . ?
C65 C66 C67 C68 175.1(5) . . . . ?
C66 C67 C68 N7 0.5(9) . . . . ?
N7 C69 C70 C66 -0.2(13) . . . . ?
C67 C66 C70 C69 2.3(11) . . . . ?
C65 C66 C70 C69 -175.3(7) . . . . ?
O9 C71 C72 C77 -160.1(5) . . . . ?
O10 C71 C72 C77 18.9(7) . . . . ?
O9 C71 C72 C73 16.4(7) . . . . ?
O10 C71 C72 C73 -164.6(5) . . . . ?
C77 C72 C73 C74 0.3(10) . . . . ?
C71 C72 C73 C74 -176.2(6) . . . . ?
C72 C73 C74 C75 -0.1(12) . . . . ?
C73 C74 C75 C76 0.9(12) . . . . ?
C73 C74 C75 N12 176.3(7) . . . . ?
C74 C75 C76 C77 -2.0(11) . . . . ?
N12 C75 C76 C77 -177.3(6) . . . . ?
C73 C72 C77 C76 -1.5(9) . . . . ?
C71 C72 C77 C76 175.1(5) . . . . ?
C75 C76 C77 C72 2.3(9) . . . . ?
O5 C79 C80 C85 -173.1(5) . . . . ?
O6 C79 C80 C85 6.9(7) . . . . ?
O5 C79 C80 C81 7.5(7) . . . . ?
O6 C79 C80 C81 -172.5(5) . . . . ?
C85 C80 C81 C82 -2.0(8) . . . . ?
C79 C80 C81 C82 177.5(5) . . . . ?
C80 C81 C82 C83 1.1(8) . . . . ?
C81 C82 C83 C84 0.6(9) . . . . ?
C81 C82 C83 N11 179.7(5) . . . . ?
C82 C83 C84 C85 -1.4(10) . . . . ?
N11 C83 C84 C85 179.5(6) . . . . ?
C81 C80 C85 C84 1.2(9) . . . . ?
C79 C80 C85 C84 -178.3(5) . . . . ?
C83 C84 C85 C80 0.5(10) . . . . ?
O14 C87 C88 C92 -1.7(6) . . . . ?
O13 C87 C88 C92 176.8(5) . . . . ?
O14 C87 C88 C89 179.8(4) . . . . ?
O13 C87 C88 C89 -1.7(7) . . . . ?
C92 C88 C89 C90 -2.2(7) . . . . ?
C87 C88 C89 C90 176.4(5) . . . . ?
C88 C89 C90 C93 2.1(8) . . . . ?
C89 C88 C92 C91 0.3(8) . . . . ?
C87 C88 C92 C91 -178.2(5) . . . . ?
C93 C91 C92 C88 1.6(9) . . . . ?
C92 C91 C93 C90 -1.6(9) . . . . ?
C92 C91 C93 N13 178.3(5) . . . . ?
C89 C90 C93 C91 -0.2(8) . . . . ?
C89 C90 C93 N13 179.9(5) . . . . ?
O3 C95 C96 C101 -178.5(6) . . . . ?
O4 C95 C96 C101 1.6(9) . . . . ?
O3 C95 C96 C97 2.5(8) . . . . ?
O4 C95 C96 C97 -177.4(5) . . . . ?
C101 C96 C97 C98 3.6(10) . . . . ?
C95 C96 C97 C98 -177.3(6) . . . . ?
C96 C97 C98 C99 -1.5(11) . . . . ?
C97 C98 C99 C100 -0.2(13) . . . . ?
C97 C98 C99 N14 178.2(7) . . . . ?
C98 C99 C100 C101 -0.1(13) . . . . ?
N14 C99 C100 C101 -178.5(7) . . . . ?
C97 C96 C101 C100 -4.1(11) . . . . ?
C95 C96 C101 C100 176.9(7) . . . . ?
C99 C100 C101 C96 2.3(13) . . . . ?
C54 C55 C103 N5 0.2(9) . . . . ?
N8 C49 C104 C108 0.8(8) . . . . ?
C43 C42 C105 N9 1.2(8) . . . . ?
C41 C42 C105 N9 -179.0(5) . . . . ?
C108 C46 C106 C44 173.3(5) . . . . ?
C43 C44 C106 C46 169.5(5) . . . . ?
C107 C44 C106 C46 -12.9(8) . . . . ?
C43 C44 C107 N9 -0.7(8) . . . . ?
C106 C44 C107 N9 -178.4(5) . . . . ?
C49 C104 C108 C51 -1.2(8) . . . . ?
C49 C104 C108 C46 176.0(5) . . . . ?
C50 C51 C108 C104 1.3(8) . . . . ?
C50 C51 C108 C46 -175.7(5) . . . . ?
C106 C46 C108 C104 -166.7(6) . . . . ?
C106 C46 C108 C51 10.3(9) . . . . ?
C16 C17 N2 C18 -0.3(8) . . . . ?
C16 C17 N2 Cd1 -175.9(4) . . . 6 ?
C19 C18 N2 C17 0.0(8) . . . . ?
C19 C18 N2 Cd1 175.8(4) . . . 6 ?
C25 C24 N3 O19 10.5(19) . . . . ?
C23 C24 N3 O19 -170.9(13) . . . . ?
C25 C24 N3 O20 -162.4(15) . . . . ?
C23 C24 N3 O20 16(2) . . . . ?
C55 C103 N5 C52 0.6(8) . . . . ?
C55 C103 N5 Cd3 -176.1(4) . . . . ?
C53 C52 N5 C103 -0.9(8) . . . . ?
C53 C52 N5 Cd3 175.6(4) . . . . ?
C62 C61 N6 C60 -1.0(10) . . . . ?
C59 C60 N6 C61 -0.1(10) . . . . ?
C70 C69 N7 C68 -1.7(10) . . . . ?
C70 C69 N7 Cd3 168.6(6) . . . 6_566 ?
C67 C68 N7 C69 1.6(8) . . . . ?
C67 C68 N7 Cd3 -169.1(4) . . . 6_566 ?
C51 C50 N8 C49 0.6(8) . . . . ?
C51 C50 N8 Cd2 175.2(4) . . . 6_566 ?
C104 C49 N8 C50 -0.4(7) . . . . ?
C104 C49 N8 Cd2 -175.5(4) . . . 6_566 ?
C42 C105 N9 C107 -0.1(8) . . . . ?
C44 C107 N9 C105 -0.2(8) . . . . ?
C38 C37 N10 C36 0.4(7) . . . . ?
C38 C37 N10 Cd2 -174.1(4) . . . . ?
C34 C36 N10 C37 -0.9(7) . . . . ?
C34 C36 N10 Cd2 173.5(4) . . . . ?
C82 C83 N11 O8 -172.2(7) . . . . ?
C84 C83 N11 O8 6.9(11) . . . . ?
C82 C83 N11 O7 9.8(10) . . . . ?
C84 C83 N11 O7 -171.0(7) . . . . ?
C76 C75 N12 O12 -6.4(11) . . . . ?
C74 C75 N12 O12 178.1(8) . . . . ?
C76 C75 N12 O11 176.3(8) . . . . ?
C74 C75 N12 O11 0.8(12) . . . . ?
C91 C93 N13 O16 -1.2(8) . . . . ?
C90 C93 N13 O16 178.8(5) . . . . ?
C91 C93 N13 O15 179.4(5) . . . . ?
C90 C93 N13 O15 -0.7(8) . . . . ?
C100 C99 N14 O2 -4.5(14) . . . . ?
C98 C99 N14 O2 177.0(10) . . . . ?
C100 C99 N14 O1 177.1(9) . . . . ?
C98 C99 N14 O1 -1.3(12) . . . . ?
C8 C9 N15 C10 -0.5(7) . . . . ?
C11 C10 N15 C9 0.2(7) . . . . ?
C2 C1 N16 C5 -0.1(8) . . . . ?
C2 C1 N16 Cd1 178.7(4) . . . . ?
C4 C5 N16 C1 -0.4(9) . . . . ?
C4 C5 N16 Cd1 -179.0(5) . . . . ?
O4 C95 O3 Cd3 -3.4(6) . . . . ?
C96 C95 O3 Cd3 176.7(4) . . . . ?
O3 C95 O4 Cd3 3.6(6) . . . . ?
C96 C95 O4 Cd3 -176.5(4) . . . . ?
O6 C79 O5 Cd3 1.3(5) . . . . ?
C80 C79 O5 Cd3 -178.7(3) . . . . ?
O5 C79 O6 Cd2 -171.7(15) . . . . ?
C80 C79 O6 Cd2 8(2) . . . . ?
O5 C79 O6 Cd3 -1.2(5) . . . . ?
C80 C79 O6 Cd3 178.9(4) . . . . ?
O10 C71 O9 Cd2 -3.3(5) . . . . ?
C72 C71 O9 Cd2 175.7(3) . . . . ?
O9 C71 O10 Cd2 3.2(5) . . . . ?
C72 C71 O10 Cd2 -175.8(4) . . . . ?
O14 C87 O13 Cd3 173.7(16) . . . . ?
C88 C87 O13 Cd3 -5(2) . . . . ?
O13 C87 O14 Cd2 -3.3(5) . . . . ?
C88 C87 O14 Cd2 175.1(3) . . . . ?
O18 C20 O17 Cd1 -4.6(7) . . . 5_656 ?
C21 C20 O17 Cd1 174.7(4) . . . 5_656 ?
O17 C20 O18 Cd1 80.3(10) . . . . ?
C21 C20 O18 Cd1 -99.0(9) . . . . ?
O22 C27 O21 Cd1 0.6(5) . . . . ?
C28 C27 O21 Cd1 -179.8(4) . . . . ?
O21 C27 O22 Cd1 -0.6(5) . . . . ?
C28 C27 O22 Cd1 179.9(4) . . . . ?
C30 C31 N4 O23 178.0(14) . . . . ?
C32 C31 N4 O23 -3(2) . . . . ?
C30 C31 N4 O26 3(2) . . . . ?
C32 C31 N4 O26 -177.8(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C103 H103 O4 0.93 2.62 3.231(8) 123.7 . yes
C68 H68 O16 0.93 2.65 3.323(7) 129.6 6_556 yes
C49 H49 O9 0.93 2.59 3.162(6) 120.4 6_566 yes
C34 H34 O2 0.93 2.46 3.378(9) 171.4 4_656 yes
C25 H25 O10 0.93 2.65 3.515(7) 155.3 5_666 yes
C17 H17 O17 0.93 2.63 3.235(7) 123.6 2_655 yes
C10 H10 O10 0.93 2.47 3.362(6) 161.4 6 yes
C4 H4 O1 0.93 2.47 3.299(9) 148.6 7_656 yes
C103 H103 O4 0.93 2.62 3.231(8) 123.7 . yes
C68 H68 O16 0.93 2.65 3.323(7) 129.6 6_556 yes
C49 H49 O9 0.93 2.59 3.162(6) 120.4 6_566 yes
C34 H34 O2 0.93 2.46 3.378(9) 171.4 4_656 yes
C25 H25 O10 0.93 2.65 3.515(7) 155.3 5_666 yes
C17 H17 O17 0.93 2.63 3.235(7) 123.6 2_655 yes
C10 H10 O10 0.93 2.47 3.362(6) 161.4 6 yes
C4 H4 O1 0.93 2.47 3.299(9) 148.6 7_656 yes
C103 H103 O4 0.93 2.62 3.231(8) 123.7 . yes
C68 H68 O16 0.93 2.65 3.323(7) 129.6 6_556 yes
C49 H49 O9 0.93 2.59 3.162(6) 120.4 6_566 yes
C34 H34 O2 0.93 2.46 3.378(9) 171.4 4_656 yes
C25 H25 O10 0.93 2.65 3.515(7) 155.3 5_666 yes
C17 H17 O17 0.93 2.63 3.235(7) 123.6 2_655 yes
C10 H10 O10 0.93 2.47 3.362(6) 161.4 6 yes
C4 H4 O1 0.93 2.47 3.299(9) 148.6 7_656 yes
C103 H103 O4 0.93 2.62 3.231(8) 123.7 . yes
C68 H68 O16 0.93 2.65 3.323(7) 129.6 6_556 yes
C49 H49 O9 0.93 2.59 3.162(6) 120.4 6_566 yes
C34 H34 O2 0.93 2.46 3.378(9) 171.4 4_656 yes
C25 H25 O10 0.93 2.65 3.515(7) 155.3 5_666 yes
C17 H17 O17 0.93 2.63 3.235(7) 123.6 2_655 yes
C10 H10 O10 0.93 2.47 3.362(6) 161.4 6 yes
C4 H4 O1 0.93 2.47 3.299(9) 148.6 7_656 yes
C103 H103 O4 0.93 2.62 3.231(8) 123.7 . yes
C68 H68 O16 0.93 2.65 3.323(7) 129.6 6_556 yes
C49 H49 O9 0.93 2.59 3.162(6) 120.4 6_566 yes
C34 H34 O2 0.93 2.46 3.378(9) 171.4 4_656 yes
C25 H25 O10 0.93 2.65 3.515(7) 155.3 5_666 yes
C17 H17 O17 0.93 2.63 3.235(7) 123.6 2_655 yes
C10 H10 O10 0.93 2.47 3.362(6) 161.4 6 yes
C4 H4 O1 0.93 2.47 3.299(9) 148.6 7_656 yes
C4 H4 O1 0.93 2.47 3.299(9) 148.6 7_656 yes
C10 H10 O10 0.93 2.47 3.362(6) 161.4 6 yes
C17 H17 O17 0.93 2.63 3.235(7) 123.6 2_655 yes
C25 H25 O10 0.93 2.65 3.515(7) 155.3 5_666 yes
C34 H34 O2 0.93 2.46 3.378(9) 171.4 4_656 yes
C49 H49 O9 0.93 2.59 3.162(6) 120.4 6_566 yes
C68 H68 O16 0.93 2.65 3.323(7) 129.6 6_556 yes
C103 H103 O4 0.93 2.62 3.231(8) 123.7 . yes
C4 H4 O1 0.93 2.47 3.299(9) 148.6 7_656 yes
C10 H10 O10 0.93 2.47 3.362(6) 161.4 6 yes
C17 H17 O17 0.93 2.63 3.235(7) 123.6 2_655 yes
C25 H25 O10 0.93 2.65 3.515(7) 155.3 5_666 yes
C34 H34 O2 0.93 2.46 3.378(9) 171.4 4_656 yes
C49 H49 O9 0.93 2.59 3.162(6) 120.4 6_566 yes
C68 H68 O16 0.93 2.65 3.323(7) 129.6 6_556 yes
C103 H103 O4 0.93 2.62 3.231(8) 123.7 . yes

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_CP2
_database_code_depnum_ccdc_archive 'CCDC 2033938'
loop_
_audit_author_name
_audit_author_address
'Hu Fei-Long' 'guangxi University for nationalities'
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H59 Br7 Cd3 N6 O16'
_chemical_formula_weight         2340.97

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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                   11.2823(7)
_cell_length_b                   19.7270(13)
_cell_length_c                   21.7507(15)
_cell_angle_alpha                67.5530(10)
_cell_angle_beta                 90.2020(10)
_cell_angle_gamma                73.38
_cell_volume                     4252.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.20

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.102
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42492
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.897
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14898
_reflns_number_gt                10698
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1292P)²+14.0256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14898
_refine_ls_number_parameters     1087
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2160
_refine_ls_wR_factor_gt          0.1949
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.007
_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
Br1 Br 0.3399(3) 1.09120(16) 0.24198(12) 0.0736(6) Uani 0.7 1 d . . P A 1
Br1' Br 0.3605(7) 1.1103(5) 0.2202(3) 0.0736(6) Uani 0.3 1 d . . P A 2
Br7 Br 0.3800(2) 0.42891(14) -0.00675(12) 0.1572(9) Uani 1 1 d . . . . .
Br2 Br 1.92171(16) 0.17142(9) 0.98576(6) 0.0721(4) Uani 0.8 1 d . . P B 1
Br2' Br 1.8502(7) 0.2066(4) 0.9911(3) 0.0721(4) Uani 0.2 1 d . . P B 2
Br3 Br 0.00744(16) 1.40174(8) 0.00674(7) 0.1083(6) Uani 1 1 d . . . . .
Br4 Br 0.53336(18) 0.42205(12) 0.28993(13) 0.0840(6) Uani 0.8 1 d . . P C 1
Br4' Br 0.4841(10) 0.4340(6) 0.2803(7) 0.0840(6) Uani 0.2 1 d . . P C 2
C3 C 0.3322(7) 1.0734(5) 0.0532(4) 0.0437(19) Uani 1 1 d . . . . .
Br5 Br 2.1559(6) 0.5530(7) 0.8545(5) 0.1034(13) Uani 0.8 1 d . . P D 1
Br5' Br 2.128(3) 0.558(3) 0.851(2) 0.1034(13) Uani 0.2 1 d . . P D 2
C2 C 1.4830(7) 0.6317(4) 0.4882(4) 0.0421(18) Uani 1 1 d . . . . .
Br6' Br 0.763(4) 0.5003(14) 0.8459(16) 0.1047(12) Uani 0.3 1 d . . P E 1
Br6 Br 0.7680(14) 0.5151(5) 0.8386(6) 0.1047(12) Uani 0.7 1 d . . P E 2
C8 C 0.7546(7) 1.0871(5) 0.7159(4) 0.0428(18) Uani 1 1 d . . . . .
H8 H 0.720242 1.113095 0.743695 0.051 Uiso 1 1 calc R U . . .
C12 C 0.0955(9) 1.2386(6) 0.0753(5) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.034681 1.245961 0.104225 0.078 Uiso 1 1 calc R U . . .
C15 C 0.8228(8) 0.8387(5) 0.1996(4) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.902487 0.804466 0.201073 0.058 Uiso 1 1 calc R U . . .
C16 C 0.8979(7) 0.8432(4) 0.3055(4) 0.0415(18) Uani 1 1 d . . . . .
H16 H 0.978319 0.810982 0.304980 0.050 Uiso 1 1 calc R U . . .
C17 C 1.0933(7) 0.7936(4) 0.4254(4) 0.0442(18) Uani 1 1 d . . . . .
H17 H 1.123815 0.770221 0.395301 0.053 Uiso 1 1 calc R U . . .
C18 C 1.3543(8) 0.6843(5) 0.4706(4) 0.048(2) Uani 1 1 d . . . . .
H18 H 1.305763 0.685801 0.434033 0.058 Uiso 1 1 calc R U . . .
C20 C 0.2599(8) 1.1536(5) 0.0446(4) 0.0452(19) Uani 1 1 d . . . . .
C23 C 0.4825(9) 1.0819(6) 0.2968(6) 0.067(3) Uani 1 1 d . . . . .
C24 C 0.6826(8) 0.9177(5) 0.2428(4) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.663109 0.939494 0.275047 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4657(8) 0.7714(5) 0.1556(5) 0.050(2) Uani 1 1 d . . . . .
C26 C 0.6827(7) 1.0617(5) 0.3795(5) 0.050(2) Uani 1 1 d . . . . .
C27 C 0.9709(7) 0.8417(4) 0.4146(4) 0.0414(18) Uani 1 1 d . . . . .
C28 C 1.1427(7) 0.9662(5) 0.8760(4) 0.0430(18) Uani 1 1 d . . . . .
C29 C 1.8444(8) 0.2048(5) 0.8525(5) 0.052(2) Uani 1 1 d . . . . .
H29 H 1.818795 0.159976 0.870863 0.062 Uiso 1 1 calc R U . . .
C30 C 1.1241(7) 0.8193(4) 0.5231(4) 0.0433(18) Uani 1 1 d . . . . .
H30 H 1.177596 0.813347 0.559808 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2971(9) 1.2584(5) 0.5776(5) 0.054(2) Uani 1 1 d . . . . .
H32 H 0.336581 1.231467 0.551411 0.064 Uiso 1 1 calc R U . . .
C33 C 2.0706(7) 0.5657(4) 0.5691(4) 0.0433(18) Uani 1 1 d . . . . .
C34 C 1.8350(7) 0.2450(5) 0.7840(4) 0.0459(19) Uani 1 1 d . . . . .
H34 H 1.806740 0.226146 0.754486 0.055 Uiso 1 1 calc R U . . .
C37 C 1.8580(7) 0.3548(4) 0.6830(4) 0.0411(18) Uani 1 1 d . . . . .
C38 C 0.9178(7) 0.9974(5) 0.6923(4) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.997902 0.959784 0.704842 0.059 Uiso 1 1 calc R U . . .
C39 C 1.2598(8) 0.9138(6) 0.8933(5) 0.056(2) Uani 1 1 d . . . . .
H39 H 1.289154 0.885197 0.866801 0.068 Uiso 1 1 calc R U . . .
C40 C 1.1056(8) 1.0067(5) 0.9165(5) 0.053(2) Uani 1 1 d . . . . .
H40 H 1.025267 1.043748 0.907100 0.063 Uiso 1 1 calc R U . . .
C42 C 0.9318(8) 0.8735(5) 0.4602(4) 0.0478(19) Uani 1 1 d . . . . .
H42 H 0.846873 0.903513 0.454276 0.057 Uiso 1 1 calc R U . . .
C43 C 0.4600(9) 0.6525(5) 0.2536(5) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.434508 0.683450 0.278485 0.066 Uiso 1 1 calc R U . . .
C44 C 1.1886(8) 0.9921(5) 0.9712(4) 0.048(2) Uani 1 1 d . . . . .
H44 H 1.162795 1.020839 0.997907 0.058 Uiso 1 1 calc R U . . .
C45 C 0.7929(8) 1.0495(5) 0.4263(5) 0.052(2) Uani 1 1 d . . . . .
C46 C 0.7397(7) 1.0652(5) 0.6174(4) 0.0447(19) Uani 1 1 d . . . . .
H46 H 0.694225 1.076944 0.575795 0.054 Uiso 1 1 calc R U . . .
C47 C 1.3009(8) 0.7287(5) 0.5002(4) 0.0469(19) Uani 1 1 d . . . . .
H47 H 1.349730 0.727793 0.536300 0.056 Uiso 1 1 calc R U . . .
C48 C 1.5275(8) 0.5890(5) 0.4501(5) 0.054(2) Uani 1 1 d . . . . .
H48 H 1.476553 0.594755 0.412410 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3597(8) 1.2495(5) 0.6373(4) 0.050(2) Uani 1 1 d . . . . .
C51 C 0.8798(8) 0.8631(5) 0.3562(4) 0.0446(19) Uani 1 1 d . . . . .
H51 H 0.798478 0.895142 0.355489 0.054 Uiso 1 1 calc R U . . .
C52 C 1.3355(8) 0.9021(5) 0.9484(4) 0.053(2) Uani 1 1 d . . . . .
H52 H 1.416118 0.865155 0.959024 0.064 Uiso 1 1 calc R U . . .
C53 C 0.7663(13) 0.6273(8) 0.7143(6) 0.087(4) Uani 1 1 d . . . . .
H53 H 0.743886 0.593826 0.697887 0.105 Uiso 1 1 calc R U . . .
C54 C 0.8739(8) 1.0337(5) 0.7351(4) 0.0455(19) Uani 1 1 d . . . . .
C55 C 0.9476(8) 1.0199(5) 0.7967(4) 0.048(2) Uani 1 1 d . . . . .
H55 H 0.905703 1.041917 0.825667 0.058 Uiso 1 1 calc R U . . .
C56 C 0.4852(8) 0.6857(5) 0.1895(4) 0.048(2) Uani 1 1 d . . . . .
C57 C 0.7294(8) 0.8596(5) 0.1493(4) 0.049(2) Uani 1 1 d . . . . .
H57 H 0.746579 0.838692 0.116340 0.059 Uiso 1 1 calc R U . . .
C58 C 1.8922(11) 0.2322(6) 0.8928(5) 0.067(3) Uani 1 1 d . . . . .
C59 C 1.5626(8) 0.6202(6) 0.5410(5) 0.058(2) Uani 1 1 d . . . . .
H59 H 1.536459 0.648442 0.568099 0.069 Uiso 1 1 calc R U . . .
C60 C 0.7996(7) 0.8680(4) 0.2481(4) 0.0421(18) Uani 1 1 d . . . . .
C61 C 1.0643(8) 0.9805(5) 0.8154(4) 0.052(2) Uani 1 1 d . . . . .
H61 H 1.104479 0.958011 0.786384 0.062 Uiso 1 1 calc R U . . .
C62 C 2.0832(8) 0.5643(5) 0.6395(4) 0.0476(19) Uani 1 1 d . . . . .
C63 C 0.1771(8) 1.3071(5) 0.5582(5) 0.054(2) Uani 1 1 d . . . . .
H63 H 0.135067 1.314067 0.517233 0.065 Uiso 1 1 calc R U . . .
C64 C 0.2772(9) 1.2163(5) -0.0062(5) 0.055(2) Uani 1 1 d . . . . .
H64 H 0.340297 1.209174 -0.033983 0.066 Uiso 1 1 calc R U . . .
C65 C 0.4705(10) 0.5758(6) 0.2827(5) 0.064(3) Uani 1 1 d . . . . .
H65 H 0.449773 0.553875 0.326780 0.077 Uiso 1 1 calc R U . . .
C66 C 0.5585(8) 1.1560(5) 0.6332(5) 0.053(2) Uani 1 1 d . . . . .
H66 H 0.522421 1.161770 0.591272 0.064 Uiso 1 1 calc R U . . .
C67 C 0.6861(7) 1.1023(5) 0.6566(4) 0.0426(18) Uani 1 1 d . . . . .
C68 C 0.5932(8) 0.9360(5) 0.1904(4) 0.050(2) Uani 1 1 d . . . . .
H68 H 0.512713 0.970196 0.187672 0.060 Uiso 1 1 calc R U . . .
C69 C 1.6816(9) 0.5676(5) 0.5558(5) 0.059(2) Uani 1 1 d . . . . .
H69 H 1.735103 0.561611 0.592572 0.070 Uiso 1 1 calc R U . . .
C70 C 0.4877(8) 1.1968(5) 0.6625(4) 0.052(2) Uani 1 1 d . . . . .
H70 H 0.522775 1.191972 0.704318 0.062 Uiso 1 1 calc R U . . .
C71 C 1.8662(7) 0.3122(5) 0.7580(4) 0.0453(19) Uani 1 1 d . . . . .
C72 C 2.0532(10) 0.5110(6) 0.6933(5) 0.064(3) Uani 1 1 d . . . . .
H72 H 2.018295 0.475554 0.686537 0.077 Uiso 1 1 calc R U . . .
C73 C 0.2999(9) 1.2880(5) 0.6734(5) 0.056(2) Uani 1 1 d . . . . .
H73 H 0.340777 1.282833 0.713931 0.067 Uiso 1 1 calc R U . . .
C74 C 0.5868(9) 1.0349(6) 0.4043(6) 0.068(3) Uani 1 1 d . . . . .
H74 H 0.588569 1.010342 0.451420 0.082 Uiso 1 1 calc R U . . .
C75 C 0.5249(12) 0.6388(6) 0.1555(5) 0.072(3) Uani 1 1 d . . . . .
H75 H 0.542192 0.660835 0.110702 0.087 Uiso 1 1 calc R U . . .
C76 C 1.9275(12) 0.2974(7) 0.8688(5) 0.078(3) Uani 1 1 d . . . . .
H76 H 1.963175 0.313645 0.898219 0.093 Uiso 1 1 calc R U . . .
C77 C 0.1687(9) 1.1655(6) 0.0855(5) 0.058(2) Uani 1 1 d . . . . .
H77 H 0.156934 1.122342 0.121082 0.070 Uiso 1 1 calc R U . . .
C78 C 0.1794(8) 1.3346(5) 0.6508(5) 0.058(2) Uani 1 1 d . . . . .
H78 H 0.137269 1.361171 0.676712 0.070 Uiso 1 1 calc R U . . .
C79 C 0.8254(10) 0.7403(6) 0.6986(6) 0.071(3) Uani 1 1 d . . . . .
C80 C 1.6481(8) 0.5378(6) 0.4685(5) 0.057(2) Uani 1 1 d . . . . .
H80 H 1.678343 0.509767 0.441664 0.068 Uiso 1 1 calc R U . . .
C81 C 1.9090(11) 0.3393(6) 0.7995(5) 0.064(3) Uani 1 1 d . . . . .
H81 H 1.926462 0.386923 0.781154 0.077 Uiso 1 1 calc R U . . .
C82 C 0.4895(11) 1.0425(8) 0.3635(7) 0.088(4) Uani 1 1 d . . . . .
H82 H 0.426336 1.020269 0.381575 0.106 Uiso 1 1 calc R U . . .
C83 C 2.1218(12) 0.5586(8) 0.7664(5) 0.080(3) Uani 1 1 d . . . . .
C84 C 0.8486(10) 0.8126(7) 0.6521(6) 0.067(3) Uani 1 1 d . . . . .
C85 C 1.1712(7) 0.7806(4) 0.4830(4) 0.0428(18) Uani 1 1 d . . . . .
C86 C 0.5113(10) 0.5314(6) 0.2472(5) 0.068(3) Uani 1 1 d . . . . .
C87 C 0.5403(14) 0.5608(7) 0.1845(6) 0.088(4) Uani 1 1 d . . . . .
H87 H 0.570414 0.528857 0.160928 0.105 Uiso 1 1 calc R U . . .
C88 C 0.1100(11) 1.2995(6) 0.0247(6) 0.074(3) Uani 1 1 d . . . . .
C89 C 2.0723(12) 0.5074(7) 0.7569(5) 0.074(3) Uani 1 1 d . . . . .
H89 H 2.051137 0.469758 0.793875 0.089 Uiso 1 1 calc R U . . .
C90 C 0.8465(12) 0.7159(8) 0.7676(6) 0.083(3) Uani 1 1 d . . . . .
H90 H 0.875749 0.745828 0.785768 0.100 Uiso 1 1 calc R U . . .
C91 C 0.5735(12) 1.1126(10) 0.2693(6) 0.100(5) Uani 1 1 d . . . . .
H91 H 0.566443 1.141565 0.222344 0.120 Uiso 1 1 calc R U . . .
C92 C 2.1310(11) 0.6173(7) 0.6493(6) 0.075(3) Uani 1 1 d . . . . .
H92 H 2.152654 0.654822 0.612441 0.089 Uiso 1 1 calc R U . . .
C93 C 0.2012(12) 1.2915(6) -0.0170(6) 0.074(3) Uani 1 1 d . . . . .
H93 H 0.212166 1.335454 -0.051883 0.089 Uiso 1 1 calc R U . . .
C94 C 0.7855(11) 0.6072(7) 0.7825(6) 0.079(3) Uani 1 1 d . . . . .
C95 C 0.6780(11) 1.1001(9) 0.3122(5) 0.094(4) Uani 1 1 d . . . . .
H95 H 0.744969 1.118361 0.294375 0.113 Uiso 1 1 calc R U . . .
C96 C 0.7798(11) 0.6963(7) 0.6697(7) 0.083(3) Uani 1 1 d . . . . .
H96 H 0.760066 0.713584 0.622584 0.100 Uiso 1 1 calc R U . . .
C98 C 0.8259(12) 0.6497(7) 0.8098(6) 0.082(3) Uani 1 1 d . . . . .
H98 H 0.839332 0.633536 0.857062 0.099 Uiso 1 1 calc R U . . .
C99 C 2.1467(15) 0.6149(8) 0.7130(6) 0.093(4) Uani 1 1 d . . . . .
H99 H 2.174988 0.652830 0.719692 0.112 Uiso 1 1 calc R U . . .
C100 C 0.513(2) 0.3594(13) 0.1211(11) 0.183(8) Uani 1 1 d . U . . .
H100 H 0.436165 0.381312 0.134449 0.219 Uiso 1 1 calc R U . . .
C101 C 0.627(2) 0.3174(13) 0.1686(11) 0.164(7) Uani 1 1 d . U . . .
H101 H 0.630377 0.320442 0.211076 0.196 Uiso 1 1 calc R U . . .
C102 C 0.719(2) 0.2865(17) 0.0894(11) 0.192(12) Uani 1 1 d . . . . .
H102 H 0.792308 0.258309 0.077497 0.231 Uiso 1 1 calc R U . . .
C103 C 0.621(2) 0.3336(13) 0.0372(13) 0.165(9) Uani 1 1 d . . . . .
H103 H 0.626939 0.341629 -0.008534 0.198 Uiso 1 1 calc R U . . .
C104 C 0.5208(19) 0.3652(9) 0.0594(9) 0.123(6) Uani 1 1 d . U . . .
C105 C 0.723(2) 0.2766(11) 0.1532(12) 0.141(7) Uani 1 1 d D U . . .
C135 C 0.8488(18) 0.2284(10) 0.1972(9) 0.131(8) Uani 1 1 d D . . . .
Cd1 Cd 1.91749(5) 0.43208(3) 0.55690(3) 0.04116(17) Uani 1 1 d . . . . .
Cd2 Cd 0.92509(5) 0.93600(4) 0.57482(3) 0.04699(18) Uani 1 1 d . . . . .
Cd3 Cd 0.45036(5) 0.92285(3) 0.07166(3) 0.04042(17) Uani 1 1 d . . . . .
N1 N 1.7237(6) 0.5257(4) 0.5213(3) 0.0479(16) Uani 1 1 d . . . . .
N2 N 0.1172(7) 1.3445(4) 0.5926(4) 0.0504(17) Uani 1 1 d . . . . .
N3 N 1.3006(6) 0.9408(4) 0.9880(3) 0.0464(16) Uani 1 1 d . . . . .
N4 N 0.6154(6) 0.9077(4) 0.1442(3) 0.0428(15) Uani 1 1 d . . . . .
N5 N 1.0068(6) 0.8644(4) 0.5123(3) 0.0466(16) Uani 1 1 d . . . . .
N6 N 0.8537(6) 1.0126(4) 0.6347(3) 0.0448(16) Uani 1 1 d . . . . .
O2 O 0.4174(10) 0.1543(6) 0.4759(5) 0.110(3) Uani 1 1 d . . . . .
O3 O 0.8539(17) 0.2385(8) 0.2490(7) 0.168(6) Uani 1 1 d D . . . .
H3A H 0.923699 0.197338 0.280597 0.252 Uiso 1 1 d DR U . . .
O5 O 0.7870(6) 1.0247(4) 0.4875(3) 0.0591(16) Uani 1 1 d . . . . .
O6 O 0.8849(6) 1.0629(4) 0.3981(4) 0.0654(18) Uani 1 1 d . . . . .
O7 O 0.9388(7) 0.8305(4) 0.6728(4) 0.0730(19) Uani 1 1 d . . . . .
O8 O 0.7878(7) 0.8531(4) 0.5974(4) 0.0723(19) Uani 1 1 d . . . . .
O9 O 0.3116(5) 1.0173(3) 0.0983(3) 0.0505(14) Uani 1 1 d . . . . .
O10 O 0.4126(5) 1.0643(3) 0.0151(3) 0.0451(13) Uani 1 1 d . . . . .
O11 O 0.4203(6) 0.8143(4) 0.1838(3) 0.0569(15) Uani 1 1 d . . . . .
O12 O 0.4978(6) 0.7957(3) 0.0971(3) 0.0559(15) Uani 1 1 d . . . . .
O13 O 1.8307(6) 0.3272(4) 0.6449(3) 0.0563(15) Uani 1 1 d . . . . .
O14 O 1.8899(6) 0.4146(3) 0.6646(3) 0.0539(15) Uani 1 1 d . . . . .
O15 O 2.1146(6) 0.6096(3) 0.5248(3) 0.0506(14) Uani 1 1 d . . . . .
O16 O 2.0184(6) 0.5231(3) 0.5592(3) 0.0493(14) Uani 1 1 d . . . . .
O18 O 0.5347(16) 0.2450(9) 0.3728(10) 0.193(7) Uani 1 1 d . . . . .
O19 O 0.9297(16) 0.1837(8) 0.1892(9) 0.176(6) 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
Br1 C23 1.921(9) . ?
Br1' C23 1.952(12) . ?
Br7 C104 1.906(16) . ?
Br2 C58 1.885(10) . ?
Br2' C58 2.092(12) . ?
Br3 C88 1.903(10) . ?
Br4 C86 1.933(10) . ?
Br4' C86 1.894(16) . ?
C3 O9 1.249(10) . ?
C3 O10 1.251(10) . ?
C3 C20 1.496(11) . ?
C3 Cd3 2.753(8) . ?
Br5 C83 1.909(13) . ?
Br5' C83 1.83(4) . ?
C2 C59 1.362(12) . ?
C2 C48 1.395(12) . ?
C2 C18 1.470(11) . ?
Br6' C94 2.12(2) . ?
Br6 C94 1.830(13) . ?
C8 C67 1.384(11) . ?
C8 C54 1.394(11) . ?
C12 C88 1.336(16) . ?
C12 C77 1.374(13) . ?
C15 C57 1.370(11) . ?
C15 C60 1.375(12) . ?
C16 C51 1.303(12) . ?
C16 C60 1.498(10) . ?
C17 C27 1.393(11) . ?
C17 C85 1.422(11) . ?
C18 C47 1.295(12) . ?
C20 C64 1.373(13) . ?
C20 C77 1.391(13) . ?
C23 C82 1.350(17) . ?
C23 C91 1.364(18) . ?
C24 C60 1.375(11) . ?
C24 C68 1.384(12) . ?
C25 O11 1.228(11) . ?
C25 O12 1.272(11) . ?
C25 C56 1.511(13) . ?
C26 C95 1.360(14) . ?
C26 C74 1.361(13) . ?
C26 C45 1.506(11) . ?
C27 C42 1.374(12) . ?
C27 C51 1.476(10) . ?
C28 C39 1.368(12) . ?
C28 C40 1.394(12) . ?
C28 C61 1.470(11) . ?
C29 C58 1.369(14) . ?
C29 C34 1.381(12) . ?
C30 N5 1.328(10) . ?
C30 C85 1.379(12) . ?
C32 C63 1.370(12) . ?
C32 C50 1.401(13) . ?
C33 O16 1.233(10) . ?
C33 O15 1.240(10) . ?
C33 C62 1.526(12) . ?
C33 Cd1 2.729(8) 2_966 ?
C34 C71 1.376(12) . ?
C37 O13 1.230(10) . ?
C37 O14 1.251(10) . ?
C37 C71 1.511(12) . ?
C38 N6 1.328(10) . ?
C38 C54 1.392(12) . ?
C39 C52 1.375(12) . ?
C40 C44 1.396(12) . ?
C42 N5 1.335(10) . ?
C43 C56 1.366(13) . ?
C43 C65 1.367(13) . ?
C44 N3 1.318(10) . ?
C45 O5 1.242(11) . ?
C45 O6 1.249(11) . ?
C46 N6 1.344(10) . ?
C46 C67 1.364(12) . ?
C47 C85 1.475(11) . ?
C48 C80 1.390(12) . ?
C50 C73 1.348(13) . ?
C50 C70 1.472(12) . ?
C52 N3 1.345(11) . ?
C53 C94 1.379(16) . ?
C53 C96 1.389(17) . ?
C54 C55 1.464(11) . ?
C55 C61 1.294(12) . ?
C56 C75 1.374(14) . ?
C57 N4 1.337(10) . ?
C58 C76 1.367(14) . ?
C59 C69 1.389(12) . ?
C62 C72 1.362(13) . ?
C62 C92 1.385(13) . ?
C63 N2 1.304(12) . ?
C64 C93 1.413(13) . ?
C65 C86 1.366(15) . ?
C66 C70 1.311(13) . ?
C66 C67 1.472(11) . ?
C68 N4 1.317(11) . ?
C69 N1 1.313(11) . ?
C71 C81 1.357(12) . ?
C72 C89 1.371(14) . ?
C73 C78 1.368(13) . ?
C74 C82 1.346(15) . ?
C75 C87 1.379(15) . ?
C76 C81 1.396(14) . ?
C78 N2 1.365(12) . ?
C79 C90 1.386(16) . ?
C79 C96 1.443(17) . ?
C79 C84 1.498(15) . ?
C80 N1 1.331(11) . ?
C83 C89 1.361(16) . ?
C83 C99 1.363(17) . ?
C84 O8 1.215(13) . ?
C84 O7 1.298(12) . ?
C84 Cd2 2.753(11) . ?
C86 C87 1.346(15) . ?
C88 C93 1.389(17) . ?
C90 C98 1.366(17) . ?
C91 C95 1.405(15) . ?
C92 C99 1.377(16) . ?
C94 C98 1.363(17) . ?
C100 C104 1.31(2) . ?
C100 C101 1.47(3) . ?
C101 C105 1.28(3) . ?
C102 C105 1.32(3) . ?
C102 C103 1.41(3) . ?
C103 C104 1.32(3) . ?
C105 C135 1.537(13) . ?
C135 O19 1.140(19) . ?
C135 O3 1.220(14) . ?
Cd1 O14 2.270(6) . ?
Cd1 O15 2.291(6) 2_966 ?
Cd1 N1 2.319(7) . ?
Cd1 N2 2.324(7) 1_745 ?
Cd1 O16 2.401(6) . ?
Cd1 O16 2.521(6) 2_966 ?
Cd2 O5 2.231(6) . ?
Cd2 O6 2.229(6) 2_776 ?
Cd2 O7 2.307(7) . ?
Cd2 N5 2.330(7) . ?
Cd2 N6 2.333(7) . ?
Cd2 O8 2.482(7) . ?
Cd3 O12 2.249(6) . ?
Cd3 N4 2.312(6) . ?
Cd3 O9 2.329(6) . ?
Cd3 N3 2.332(6) 1_454 ?
Cd3 O10 2.429(6) 2_675 ?
Cd3 O10 2.485(6) . ?

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
O9 C3 O10 121.7(8) . . ?
O9 C3 C20 119.4(8) . . ?
O10 C3 C20 118.9(8) . . ?
O9 C3 Cd3 57.3(4) . . ?
O10 C3 Cd3 64.5(4) . . ?
C20 C3 Cd3 175.9(6) . . ?
C59 C2 C48 116.8(8) . . ?
C59 C2 C18 124.2(8) . . ?
C48 C2 C18 119.0(8) . . ?
C67 C8 C54 120.3(8) . . ?
C88 C12 C77 119.9(10) . . ?
C57 C15 C60 119.2(8) . . ?
C51 C16 C60 123.9(7) . . ?
C27 C17 C85 118.0(8) . . ?
C47 C18 C2 126.2(8) . . ?
C64 C20 C77 119.1(8) . . ?
C64 C20 C3 120.6(8) . . ?
C77 C20 C3 120.2(8) . . ?
C82 C23 C91 121.6(9) . . ?
C82 C23 Br1 116.9(9) . . ?
C91 C23 Br1 121.5(9) . . ?
C82 C23 Br1' 134.0(9) . . ?
C91 C23 Br1' 104.4(9) . . ?
C60 C24 C68 119.9(8) . . ?
O11 C25 O12 122.9(8) . . ?
O11 C25 C56 120.7(8) . . ?
O12 C25 C56 116.4(8) . . ?
C95 C26 C74 119.5(9) . . ?
C95 C26 C45 120.1(9) . . ?
C74 C26 C45 120.4(9) . . ?
C42 C27 C17 118.3(7) . . ?
C42 C27 C51 117.0(7) . . ?
C17 C27 C51 124.6(8) . . ?
C39 C28 C40 116.7(7) . . ?
C39 C28 C61 120.5(8) . . ?
C40 C28 C61 122.7(8) . . ?
C58 C29 C34 117.3(8) . . ?
N5 C30 C85 122.5(7) . . ?
C63 C32 C50 118.0(9) . . ?
O16 C33 O15 123.4(8) . . ?
O16 C33 C62 118.7(8) . . ?
O15 C33 C62 117.9(7) . . ?
O16 C33 Cd1 67.2(5) . 2_966 ?
O15 C33 Cd1 56.5(4) . 2_966 ?
C62 C33 Cd1 171.9(6) . 2_966 ?
C71 C34 C29 120.8(8) . . ?
O13 C37 O14 124.4(8) . . ?
O13 C37 C71 120.2(7) . . ?
O14 C37 C71 115.2(7) . . ?
N6 C38 C54 123.5(8) . . ?
C28 C39 C52 120.9(9) . . ?
C28 C40 C44 118.9(8) . . ?
N5 C42 C27 123.6(8) . . ?
C56 C43 C65 121.6(9) . . ?
N3 C44 C40 124.0(8) . . ?
O5 C45 O6 126.5(8) . . ?
O5 C45 C26 118.8(8) . . ?
O6 C45 C26 114.6(8) . . ?
N6 C46 C67 123.1(7) . . ?
C18 C47 C85 126.1(8) . . ?
C80 C48 C2 118.4(8) . . ?
C73 C50 C32 119.2(8) . . ?
C73 C50 C70 119.4(8) . . ?
C32 C50 C70 121.4(8) . . ?
C16 C51 C27 127.6(8) . . ?
N3 C52 C39 122.9(8) . . ?
C94 C53 C96 120.1(12) . . ?
C38 C54 C8 116.7(7) . . ?
C38 C54 C55 123.3(8) . . ?
C8 C54 C55 120.0(8) . . ?
C61 C55 C54 126.2(9) . . ?
C43 C56 C75 117.6(9) . . ?
C43 C56 C25 121.7(8) . . ?
C75 C56 C25 120.7(8) . . ?
N4 C57 C15 123.5(8) . . ?
C76 C58 C29 123.6(9) . . ?
C76 C58 Br2 119.0(8) . . ?
C29 C58 Br2 117.3(7) . . ?
C76 C58 Br2' 111.2(8) . . ?
C29 C58 Br2' 120.8(7) . . ?
C2 C59 C69 120.8(8) . . ?
C15 C60 C24 117.5(7) . . ?
C15 C60 C16 120.3(7) . . ?
C24 C60 C16 122.1(8) . . ?
C55 C61 C28 128.2(9) . . ?
C72 C62 C92 119.0(9) . . ?
C72 C62 C33 122.2(8) . . ?
C92 C62 C33 118.8(8) . . ?
N2 C63 C32 123.8(9) . . ?
C20 C64 C93 119.9(10) . . ?
C86 C65 C43 118.6(10) . . ?
C70 C66 C67 128.8(9) . . ?
C46 C67 C8 118.2(7) . . ?
C46 C67 C66 117.7(8) . . ?
C8 C67 C66 124.1(8) . . ?
N4 C68 C24 122.6(8) . . ?
N1 C69 C59 123.1(8) . . ?
C66 C70 C50 126.8(9) . . ?
C81 C71 C34 120.4(8) . . ?
C81 C71 C37 119.3(8) . . ?
C34 C71 C37 120.2(7) . . ?
C62 C72 C89 121.5(9) . . ?
C50 C73 C78 119.0(9) . . ?
C82 C74 C26 121.6(11) . . ?
C56 C75 C87 121.9(10) . . ?
C58 C76 C81 117.4(9) . . ?
C12 C77 C20 121.0(10) . . ?
N2 C78 C73 122.6(9) . . ?
C90 C79 C96 120.5(11) . . ?
C90 C79 C84 121.2(11) . . ?
C96 C79 C84 118.2(10) . . ?
N1 C80 C48 124.1(9) . . ?
C71 C81 C76 120.4(9) . . ?
C74 C82 C23 119.3(11) . . ?
C89 C83 C99 120.4(10) . . ?
C89 C83 Br5' 116.8(19) . . ?
C99 C83 Br5' 122.0(19) . . ?
C89 C83 Br5 120.5(10) . . ?
C99 C83 Br5 119.1(10) . . ?
O8 C84 O7 120.8(10) . . ?
O8 C84 C79 122.7(10) . . ?
O7 C84 C79 116.6(10) . . ?
O8 C84 Cd2 64.3(6) . . ?
O7 C84 Cd2 56.5(5) . . ?
C79 C84 Cd2 172.1(8) . . ?
C30 C85 C17 118.6(7) . . ?
C30 C85 C47 119.2(7) . . ?
C17 C85 C47 122.2(8) . . ?
C87 C86 C65 122.1(10) . . ?
C87 C86 Br4' 119.9(10) . . ?
C65 C86 Br4' 116.0(9) . . ?
C87 C86 Br4 119.2(9) . . ?
C65 C86 Br4 118.6(8) . . ?
C86 C87 C75 118.0(11) . . ?
C12 C88 C93 121.8(9) . . ?
C12 C88 Br3 121.5(9) . . ?
C93 C88 Br3 116.7(9) . . ?
C83 C89 C72 119.1(11) . . ?
C98 C90 C79 121.1(11) . . ?
C23 C91 C95 118.2(11) . . ?
C99 C92 C62 119.3(11) . . ?
C88 C93 C64 118.3(11) . . ?
C98 C94 C53 123.2(11) . . ?
C98 C94 Br6 118.6(10) . . ?
C53 C94 Br6 118.0(11) . . ?
C98 C94 Br6' 119.8(13) . . ?
C53 C94 Br6' 116.9(14) . . ?
C26 C95 C91 119.6(11) . . ?
C53 C96 C79 116.5(12) . . ?
C94 C98 C90 118.4(11) . . ?
C83 C99 C92 120.4(11) . . ?
C104 C100 C101 117(2) . . ?
C105 C101 C100 120(2) . . ?
C105 C102 C103 128(3) . . ?
C104 C103 C102 112(2) . . ?
C100 C104 C103 126(2) . . ?
C100 C104 Br7 118.7(16) . . ?
C103 C104 Br7 115.6(15) . . ?
C101 C105 C102 116(2) . . ?
C101 C105 C135 127(2) . . ?
C102 C105 C135 116(2) . . ?
O19 C135 O3 119(2) . . ?
O19 C135 C105 129(2) . . ?
O3 C135 C105 111.7(16) . . ?
O14 Cd1 O15 143.1(2) . 2_966 ?
O14 Cd1 N1 89.4(2) . . ?
O15 Cd1 N1 90.6(2) 2_966 . ?
O14 Cd1 N2 90.2(2) . 1_745 ?
O15 Cd1 N2 91.9(2) 2_966 1_745 ?
N1 Cd1 N2 176.2(3) . 1_745 ?
O14 Cd1 O16 85.1(2) . . ?
O15 Cd1 O16 131.8(2) 2_966 . ?
N1 Cd1 O16 92.3(2) . . ?
N2 Cd1 O16 83.9(2) 1_745 . ?
O14 Cd1 O16 163.3(2) . 2_966 ?
O15 Cd1 O16 53.54(19) 2_966 2_966 ?
N1 Cd1 O16 92.2(2) . 2_966 ?
N2 Cd1 O16 87.0(2) 1_745 2_966 ?
O16 Cd1 O16 78.2(2) . 2_966 ?
O14 Cd1 C33 169.9(2) . 2_966 ?
O15 Cd1 C33 26.8(2) 2_966 2_966 ?
N1 Cd1 C33 90.1(2) . 2_966 ?
N2 Cd1 C33 90.9(2) 1_745 2_966 ?
O16 Cd1 C33 105.0(2) . 2_966 ?
O16 Cd1 C33 26.8(2) 2_966 2_966 ?
O5 Cd2 O6 126.6(3) . 2_776 ?
O5 Cd2 O7 140.6(3) . . ?
O6 Cd2 O7 92.2(3) 2_776 . ?
O5 Cd2 N5 91.3(2) . . ?
O6 Cd2 N5 90.4(2) 2_776 . ?
O7 Cd2 N5 95.4(3) . . ?
O5 Cd2 N6 88.6(2) . . ?
O6 Cd2 N6 86.3(2) 2_776 . ?
O7 Cd2 N6 87.3(3) . . ?
N5 Cd2 N6 175.8(2) . . ?
O5 Cd2 O8 89.2(2) . . ?
O6 Cd2 O8 143.4(3) 2_776 . ?
O7 Cd2 O8 54.2(3) . . ?
N5 Cd2 O8 80.2(3) . . ?
N6 Cd2 O8 104.0(3) . . ?
O5 Cd2 C84 114.6(3) . . ?
O6 Cd2 C84 118.8(3) 2_776 . ?
O7 Cd2 C84 28.0(3) . . ?
N5 Cd2 C84 86.3(3) . . ?
N6 Cd2 C84 97.5(3) . . ?
O8 Cd2 C84 26.2(3) . . ?
O12 Cd3 N4 93.8(2) . . ?
O12 Cd3 O9 138.9(2) . . ?
N4 Cd3 O9 94.0(2) . . ?
O12 Cd3 N3 86.8(2) . 1_454 ?
N4 Cd3 N3 172.7(2) . 1_454 ?
O9 Cd3 N3 90.3(2) . 1_454 ?
O12 Cd3 O10 90.6(2) . 2_675 ?
N4 Cd3 O10 87.9(2) . 2_675 ?
O9 Cd3 O10 130.0(2) . 2_675 ?
N3 Cd3 O10 84.8(2) 1_454 2_675 ?
O12 Cd3 O10 165.3(2) . . ?
N4 Cd3 O10 92.1(2) . . ?
O9 Cd3 O10 53.8(2) . . ?
N3 Cd3 O10 85.7(2) 1_454 . ?
O10 Cd3 O10 76.1(2) 2_675 . ?
O12 Cd3 C3 164.3(2) . . ?
N4 Cd3 C3 94.2(2) . . ?
O9 Cd3 C3 26.8(2) . . ?
N3 Cd3 C3 87.0(2) 1_454 . ?
O10 Cd3 C3 103.1(2) 2_675 . ?
O10 Cd3 C3 27.0(2) . . ?
C69 N1 C80 116.8(7) . . ?
C69 N1 Cd1 119.6(6) . . ?
C80 N1 Cd1 123.6(6) . . ?
C63 N2 C78 117.3(8) . . ?
C63 N2 Cd1 123.8(6) . 1_365 ?
C78 N2 Cd1 118.7(6) . 1_365 ?
C44 N3 C52 116.7(7) . . ?
C44 N3 Cd3 125.3(6) . 1_656 ?
C52 N3 Cd3 117.5(5) . 1_656 ?
C68 N4 C57 117.4(7) . . ?
C68 N4 Cd3 119.2(5) . . ?
C57 N4 Cd3 122.2(5) . . ?
C30 N5 C42 118.8(7) . . ?
C30 N5 Cd2 124.0(5) . . ?
C42 N5 Cd2 117.1(5) . . ?
C38 N6 C46 118.2(7) . . ?
C38 N6 Cd2 120.0(5) . . ?
C46 N6 Cd2 121.1(5) . . ?
C45 O5 Cd2 131.8(6) . . ?
C45 O6 Cd2 138.8(6) . 2_776 ?
C84 O7 Cd2 95.5(7) . . ?
C84 O8 Cd2 89.5(6) . . ?
C3 O9 Cd3 95.9(5) . . ?
C3 O10 Cd3 167.4(6) . 2_675 ?
C3 O10 Cd3 88.5(5) . . ?
Cd3 O10 Cd3 103.9(2) 2_675 . ?
C25 O12 Cd3 101.6(5) . . ?
C37 O14 Cd1 100.0(5) . . ?
C33 O15 Cd1 96.7(5) . 2_966 ?
C33 O16 Cd1 171.9(6) . . ?
C33 O16 Cd1 86.0(5) . 2_966 ?
Cd1 O16 Cd1 101.8(2) . 2_966 ?

_refine_diff_density_max         2.038
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_CP1
_database_code_depnum_ccdc_archive 'CCDC 2033939'
loop_
_audit_author_name
_audit_author_address
'Hu Fei-Long' 'guangxi University for nationalities'
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H78 Cd3 N6 O14'
_chemical_formula_weight         1804.78

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'
Cd Cd -0.8075 1.2024 '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                   11.308(5)
_cell_length_b                   20.365(8)
_cell_length_c                   20.908(9)
_cell_angle_alpha                110.484(5)
_cell_angle_beta                 100.264(6)
_cell_angle_gamma                96.098(6)
_cell_volume                     4364(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6153
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      22.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.788
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23755
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.788
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             15144
_reflns_number_gt                10888
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0781P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15144
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.007
_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 0.0407(12) -0.1095(6) 0.2875(6) 0.081(3) Uani 0.5 1 d . . P . .
C2 C 0.0706(8) -0.0290(3) 0.3347(4) 0.094(4) Uani 0.5 1 d G . P . .
C3 C -0.0086(8) 0.0142(5) 0.3196(5) 0.117(5) Uani 0.5 1 d G . P . .
H3 H -0.077103 -0.005486 0.282536 0.140 Uiso 0.5 1 calc R U P . .
C4 C 0.0147(10) 0.0868(5) 0.3601(6) 0.148(7) Uani 0.5 1 d G . P . .
H4 H -0.038297 0.115649 0.350025 0.177 Uiso 0.5 1 calc R U P . .
C5 C 0.1171(11) 0.1162(3) 0.4155(5) 0.128(6) Uani 0.5 1 d G . P . .
C6 C 0.1962(9) 0.0731(4) 0.4305(4) 0.141(6) Uani 0.5 1 d G . P . .
H6 H 0.264728 0.092738 0.467641 0.170 Uiso 0.5 1 calc R U P . .
C7 C 0.1730(8) 0.0005(4) 0.3901(5) 0.120(5) Uani 0.5 1 d G . P . .
H7 H 0.225924 -0.028398 0.400153 0.144 Uiso 0.5 1 calc R U P . .
C8 C 0.152(2) 0.1973(7) 0.4612(8) 0.171(8) Uani 0.5 1 d . . P . .
H8A H 0.116336 0.207460 0.501116 0.257 Uiso 0.5 1 calc R U P . .
H8B H 0.122761 0.223935 0.433846 0.257 Uiso 0.5 1 calc R U P . .
H8C H 0.239646 0.210579 0.476977 0.257 Uiso 0.5 1 calc R U P . .
C9 C 0.1301(8) -0.0116(4) 0.1689(5) 0.159(4) Uani 1 1 d . . . . .
H9A H 0.042544 -0.023664 0.154316 0.238 Uiso 1 1 calc R U . . .
H9B H 0.159517 -0.038458 0.195998 0.238 Uiso 1 1 calc R U . . .
H9C H 0.164123 -0.022622 0.128220 0.238 Uiso 1 1 calc R U . . .
C10 C 0.1684(7) 0.0680(4) 0.2134(4) 0.119(2) Uani 1 1 d . . . . .
C11 C 0.1013(6) 0.1169(4) 0.2021(3) 0.103(2) Uani 1 1 d . . . . .
H11 H 0.031040 0.101491 0.166025 0.124 Uiso 1 1 calc R U . . .
C12 C 0.1358(5) 0.1875(3) 0.2426(3) 0.0864(16) Uani 1 1 d . . . . .
H12 H 0.091114 0.219758 0.232138 0.104 Uiso 1 1 calc R U . . .
C13 C 0.2365(5) 0.2126(3) 0.2993(3) 0.0800(14) Uani 1 1 d . . . . .
C14 C 0.3046(7) 0.1643(3) 0.3104(4) 0.118(2) Uani 1 1 d . . . . .
H14 H 0.373581 0.179287 0.347262 0.141 Uiso 1 1 calc R U . . .
C15 C 0.2704(8) 0.0929(4) 0.2666(4) 0.132(3) Uani 1 1 d . . . . .
H15 H 0.318963 0.060961 0.273871 0.159 Uiso 1 1 calc R U . . .
C16 C 0.2703(5) 0.2893(3) 0.3448(3) 0.0683(12) Uani 1 1 d . . . . .
C17 C 0.6950(13) 0.1533(5) 0.5580(8) 0.271(8) Uani 1 1 d . . . . .
H17A H 0.679357 0.121967 0.509670 0.406 Uiso 1 1 calc R U . . .
H17B H 0.642650 0.134326 0.581285 0.406 Uiso 1 1 calc R U . . .
H17C H 0.778848 0.157419 0.580315 0.406 Uiso 1 1 calc R U . . .
C18 C 0.6695(9) 0.2276(5) 0.5626(6) 0.150(4) Uani 1 1 d . . . . .
C19 C 0.5824(8) 0.2357(4) 0.5152(5) 0.136(3) Uani 1 1 d . . . . .
H19 H 0.531051 0.195422 0.480704 0.163 Uiso 1 1 calc R U . . .
C20 C 0.5665(6) 0.3023(3) 0.5161(3) 0.0929(17) Uani 1 1 d . . . . .
H20 H 0.505750 0.306283 0.481965 0.111 Uiso 1 1 calc R U . . .
C21 C 0.6397(5) 0.3627(3) 0.5669(3) 0.0714(13) Uani 1 1 d . . . . .
C22 C 0.7283(6) 0.3548(4) 0.6181(4) 0.114(2) Uani 1 1 d . . . . .
H22 H 0.775216 0.394720 0.655303 0.137 Uiso 1 1 calc R U . . .
C23 C 0.7458(9) 0.2867(6) 0.6129(6) 0.155(4) Uani 1 1 d . . . . .
H23 H 0.810238 0.281236 0.644044 0.186 Uiso 1 1 calc R U . . .
C24 C 0.6291(4) 0.4337(3) 0.5652(2) 0.0598(11) Uani 1 1 d . . . . .
C25 C 0.4940(4) 0.4436(3) 0.2999(2) 0.0669(12) Uani 1 1 d . . . . .
H25 H 0.444673 0.477791 0.302877 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5549(4) 0.4265(2) 0.2460(2) 0.0667(12) Uani 1 1 d . . . . .
H26 H 0.546718 0.449005 0.214005 0.080 Uiso 1 1 calc R U . . .
C27 C 0.6281(4) 0.3753(2) 0.2406(2) 0.0565(10) Uani 1 1 d . . . . .
C28 C 0.6361(5) 0.3447(3) 0.2895(3) 0.0748(13) Uani 1 1 d . . . . .
H28 H 0.683618 0.309820 0.287512 0.090 Uiso 1 1 calc R U . . .
C29 C 0.5733(5) 0.3659(3) 0.3415(3) 0.0740(13) Uani 1 1 d . . . . .
H29 H 0.581401 0.345031 0.374788 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6963(4) 0.3523(2) 0.1847(2) 0.0631(11) Uani 1 1 d . . . . .
H30 H 0.732903 0.312861 0.181984 0.076 Uiso 1 1 calc R U . . .
C31 C 0.7112(4) 0.3805(2) 0.1390(2) 0.0587(11) Uani 1 1 d . . . . .
H31 H 0.676571 0.420519 0.141488 0.070 Uiso 1 1 calc R U . . .
C32 C 0.7779(4) 0.3545(2) 0.0842(2) 0.0501(9) Uani 1 1 d . . . . .
C33 C 0.8323(4) 0.2940(2) 0.0723(2) 0.0535(10) Uani 1 1 d . . . . .
H33 H 0.827063 0.267532 0.100325 0.064 Uiso 1 1 calc R U . . .
C34 C 0.8943(3) 0.27337(19) 0.0187(2) 0.0487(9) Uani 1 1 d . . . . .
C35 C 0.8966(4) 0.3135(2) -0.0229(2) 0.0500(9) Uani 1 1 d . . . . .
H35 H 0.934144 0.298565 -0.060315 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7915(4) 0.3919(2) 0.0404(2) 0.0515(9) Uani 1 1 d . . . . .
H36 H 0.758787 0.433274 0.048413 0.062 Uiso 1 1 calc R U . . .
C37 C 0.9586(4) 0.2130(2) 0.0104(2) 0.0623(11) Uani 1 1 d . . . . .
H37 H 0.942432 0.185843 0.036577 0.075 Uiso 1 1 calc R U . . .
C38 C 1.0335(4) 0.1932(2) -0.0279(3) 0.0661(12) Uani 1 1 d . . . . .
H38 H 1.045728 0.218473 -0.056261 0.079 Uiso 1 1 calc R U . . .
C39 C 1.1045(4) 0.1344(2) -0.0334(2) 0.0623(11) Uani 1 1 d . . . . .
C40 C 1.1663(5) 0.1141(3) -0.0844(3) 0.0855(16) Uani 1 1 d . . . . .
H40 H 1.164385 0.136005 -0.116748 0.103 Uiso 1 1 calc R U . . .
C41 C 1.2323(5) 0.0604(3) -0.0880(3) 0.0923(17) Uani 1 1 d . . . . .
H41 H 1.276238 0.048056 -0.122776 0.111 Uiso 1 1 calc R U . . .
C42 C 1.1773(6) 0.0453(3) 0.0043(3) 0.0949(18) Uani 1 1 d . . . . .
H42 H 1.179706 0.022305 0.035731 0.114 Uiso 1 1 calc R U . . .
C43 C 1.1097(5) 0.1001(3) 0.0119(3) 0.0863(16) Uani 1 1 d . . . . .
H43 H 1.068327 0.112862 0.047793 0.104 Uiso 1 1 calc R U . . .
C44 C 1.1084(4) 0.4060(2) -0.0715(2) 0.0488(9) Uani 1 1 d . . . . .
C45 C 1.2173(4) 0.3703(2) -0.0738(2) 0.0511(9) Uani 1 1 d . . . . .
C46 C 1.3290(4) 0.4049(2) -0.0299(2) 0.0607(11) Uani 1 1 d . . . . .
H46 H 1.337170 0.450406 0.003844 0.073 Uiso 1 1 calc R U . . .
C47 C 1.4302(4) 0.3717(3) -0.0359(3) 0.0697(12) Uani 1 1 d . . . . .
H47 H 1.505692 0.395823 -0.006215 0.084 Uiso 1 1 calc R U . . .
C48 C 1.4219(4) 0.3045(3) -0.0844(3) 0.0692(12) Uani 1 1 d . . . . .
C49 C 1.3093(5) 0.2691(2) -0.1273(3) 0.0688(13) Uani 1 1 d . . . . .
H49 H 1.301492 0.223089 -0.160058 0.083 Uiso 1 1 calc R U . . .
C50 C 1.2063(4) 0.3013(2) -0.1224(2) 0.0583(10) Uani 1 1 d . . . . .
H50 H 1.130495 0.276777 -0.151493 0.070 Uiso 1 1 calc R U . . .
C51 C 1.5319(5) 0.2674(3) -0.0937(4) 0.1001(19) Uani 1 1 d . . . . .
H51A H 1.578657 0.286013 -0.119640 0.150 Uiso 1 1 calc R U . . .
H51B H 1.503851 0.217037 -0.118858 0.150 Uiso 1 1 calc R U . . .
H51C H 1.582185 0.275718 -0.048489 0.150 Uiso 1 1 calc R U . . .
C52 C 0.6384(4) 0.3943(3) -0.1659(3) 0.0684(12) Uani 1 1 d . . . . .
C53 C 0.5121(5) 0.3698(3) -0.2106(3) 0.0769(14) Uani 1 1 d . . . . .
C54 C 0.4186(5) 0.4044(3) -0.1886(3) 0.0782(14) Uani 1 1 d . . . . .
H54 H 0.437636 0.445543 -0.148080 0.094 Uiso 1 1 calc R U . . .
C55 C 0.3007(6) 0.3800(4) -0.2244(4) 0.103(2) Uani 1 1 d . . . . .
H55 H 0.240641 0.405209 -0.209065 0.123 Uiso 1 1 calc R U . . .
C56 C 0.2687(7) 0.3182(5) -0.2834(5) 0.121(3) Uani 1 1 d . . . . .
C57 C 0.3590(8) 0.2842(5) -0.3086(4) 0.147(3) Uani 1 1 d . . . . .
H57 H 0.338760 0.243327 -0.349355 0.177 Uiso 1 1 calc R U . . .
C58 C 0.4839(6) 0.3114(4) -0.2722(3) 0.116(2) Uani 1 1 d . . . . .
H58 H 0.545550 0.289630 -0.290066 0.139 Uiso 1 1 calc R U . . .
C59 C 0.1334(6) 0.2838(6) -0.3224(5) 0.175(4) Uani 1 1 d . . . . .
H59A H 0.092876 0.318331 -0.334549 0.262 Uiso 1 1 calc R U . . .
H59B H 0.092687 0.268129 -0.292306 0.262 Uiso 1 1 calc R U . . .
H59C H 0.131279 0.243745 -0.364261 0.262 Uiso 1 1 calc R U . . .
C60 C 1.1893(5) 0.4933(3) -0.4781(3) 0.0909(17) Uani 1 1 d . . . . .
H60 H 1.173515 0.516429 -0.509115 0.109 Uiso 1 1 calc R U . . .
C61 C 1.1323(5) 0.5087(3) -0.4187(4) 0.101(2) Uani 1 1 d . . . . .
H61 H 1.082347 0.542756 -0.410186 0.121 Uiso 1 1 calc R U . . .
C62 C 1.1539(6) 0.4717(3) -0.3755(3) 0.0807(15) Uani 1 1 d . . . . .
C63 C 1.2263(6) 0.4269(4) -0.3878(3) 0.104(2) Uani 1 1 d . . . . .
H63 H 1.241527 0.401500 -0.358864 0.125 Uiso 1 1 calc R U . . .
C64 C 1.2807(5) 0.4160(3) -0.4420(3) 0.0886(16) Uani 1 1 d . . . . .
H64 H 1.335015 0.384279 -0.447353 0.106 Uiso 1 1 calc R U . . .
C65 C 1.0930(6) 0.4858(4) -0.3141(3) 0.1017(19) Uani 1 1 d . . . . .
H65 H 1.119318 0.463478 -0.283628 0.122 Uiso 1 1 calc R U . . .
C66 C 1.0171(5) 0.5208(3) -0.2983(3) 0.0842(16) Uani 1 1 d . . . . .
H66 H 0.990312 0.542383 -0.329406 0.101 Uiso 1 1 calc R U . . .
C67 C 0.9608(4) 0.4998(2) -0.1939(2) 0.0548(10) Uani 1 1 d . . . . .
H67 H 1.003588 0.462220 -0.201848 0.066 Uiso 1 1 calc R U . . .
C68 C 0.9572(4) 0.5363(2) -0.2380(2) 0.0558(10) Uani 1 1 d . . . . .
C69 C 0.8907(4) 0.5912(2) -0.2265(2) 0.0586(11) Uani 1 1 d . . . . .
H69 H 0.883337 0.615595 -0.256764 0.070 Uiso 1 1 calc R U . . .
C70 C 0.8358(4) 0.6097(2) -0.1709(2) 0.0541(10) Uani 1 1 d . . . . .
C71 C 0.8447(4) 0.5692(2) -0.1298(2) 0.0580(10) Uani 1 1 d . . . . .
H71 H 0.805566 0.580233 -0.092789 0.070 Uiso 1 1 calc R U . . .
C72 C 0.7637(4) 0.6666(3) -0.1612(3) 0.0748(13) Uani 1 1 d . . . . .
H72 H 0.757591 0.687499 -0.194402 0.090 Uiso 1 1 calc R U . . .
C73 C 0.7109(5) 0.6896(3) -0.1145(3) 0.0778(14) Uani 1 1 d . . . . .
H73 H 0.720084 0.669666 -0.080525 0.093 Uiso 1 1 calc R U . . .
C74 C 0.6307(5) 0.7475(3) -0.1044(3) 0.0753(14) Uani 1 1 d . . . . .
C75 C 0.6177(5) 0.7845(3) -0.1468(3) 0.0888(17) Uani 1 1 d . . . . .
H75 H 0.656214 0.774800 -0.184021 0.107 Uiso 1 1 calc R U . . .
C76 C 0.5429(5) 0.8399(3) -0.1341(3) 0.0922(17) Uani 1 1 d . . . . .
H76 H 0.535469 0.866578 -0.162178 0.111 Uiso 1 1 calc R U . . .
C77 C 0.5013(6) 0.8121(3) -0.0448(3) 0.0890(16) Uani 1 1 d . . . . .
H77 H 0.459025 0.818771 -0.009406 0.107 Uiso 1 1 calc R U . . .
C78 C 0.5745(6) 0.7616(3) -0.0536(3) 0.1018(19) Uani 1 1 d . . . . .
H78 H 0.583762 0.737504 -0.023120 0.122 Uiso 1 1 calc R U . . .
C79 C 0.4022(5) 0.9435(2) 0.0762(3) 0.0658(12) Uani 1 1 d . . . . .
C80 C 0.4256(6) 0.9375(3) 0.1455(3) 0.0795(14) Uani 1 1 d . . . . .
C81 C 0.3512(7) 0.8869(3) 0.1577(4) 0.108(2) Uani 1 1 d . . . . .
H81 H 0.284473 0.857374 0.122636 0.130 Uiso 1 1 calc R U . . .
C82 C 0.3759(12) 0.8802(6) 0.2216(6) 0.160(4) Uani 1 1 d . . . . .
H82 H 0.325081 0.846010 0.229228 0.192 Uiso 1 1 calc R U . . .
C83 C 0.4717(14) 0.9217(7) 0.2736(5) 0.171(5) Uani 1 1 d . . . . .
C84 C 0.5476(9) 0.9741(5) 0.2626(4) 0.152(3) Uani 1 1 d . . . . .
H84 H 0.613629 1.003591 0.298139 0.182 Uiso 1 1 calc R U . . .
C85 C 0.5229(7) 0.9813(4) 0.1980(3) 0.108(2) Uani 1 1 d . . . . .
H85 H 0.572525 1.015879 0.190339 0.130 Uiso 1 1 calc R U . . .
C86 C 0.5054(14) 0.9160(7) 0.3474(6) 0.262(7) Uani 1 1 d . . . . .
H86A H 0.442797 0.930026 0.372161 0.393 Uiso 1 1 calc R U . . .
H86B H 0.582078 0.946826 0.373763 0.393 Uiso 1 1 calc R U . . .
H86C H 0.512003 0.867686 0.341351 0.393 Uiso 1 1 calc R U . . .
C87 C 0.2212(5) 0.8422(3) -0.1940(3) 0.0753(14) Uani 1 1 d . . . . .
C88 C 0.1841(5) 0.7984(3) -0.2715(3) 0.0748(13) Uani 1 1 d . . . . .
C89 C 0.0914(5) 0.7380(3) -0.2983(4) 0.0907(17) Uani 1 1 d . . . . .
H89 H 0.053640 0.724409 -0.267645 0.109 Uiso 1 1 calc R U . . .
C90 C 0.0554(6) 0.6984(3) -0.3691(4) 0.105(2) Uani 1 1 d . . . . .
H90 H -0.008472 0.659555 -0.385980 0.126 Uiso 1 1 calc R U . . .
C91 C 0.1133(7) 0.7157(4) -0.4155(4) 0.113(2) Uani 1 1 d . . . . .
C92 C 0.2089(7) 0.7741(4) -0.3891(3) 0.117(2) Uani 1 1 d . . . . .
H92 H 0.250989 0.785226 -0.419367 0.140 Uiso 1 1 calc R U . . .
C93 C 0.2421(6) 0.8161(3) -0.3172(3) 0.0975(18) Uani 1 1 d . . . . .
H93 H 0.303543 0.856212 -0.300320 0.117 Uiso 1 1 calc R U . . .
C94 C 0.0743(8) 0.6724(4) -0.4958(4) 0.155(3) Uani 1 1 d . . . . .
H94A H 0.130970 0.688845 -0.518434 0.233 Uiso 1 1 calc R U . . .
H94B H -0.006166 0.678645 -0.513748 0.233 Uiso 1 1 calc R U . . .
H94C H 0.073902 0.622745 -0.504849 0.233 Uiso 1 1 calc R U . . .
Cd1 Cd 0.86792(3) 0.43985(2) -0.08167(2) 0.05423(11) Uani 1 1 d . . . . .
Cd2 Cd 0.37560(3) 0.42785(2) 0.42615(2) 0.05684(11) Uani 1 1 d . . . . .
Cd3 Cd 0.35402(3) 0.93475(2) -0.06124(2) 0.06139(11) Uani 1 1 d . . . . .
N1 N 0.4860(4) 0.85176(19) -0.0823(2) 0.0675(10) Uani 1 1 d . . . . .
N2 N 1.2377(4) 0.0250(2) -0.0455(2) 0.0688(10) Uani 1 1 d . . . . .
N3 N 1.2632(3) 0.4469(2) -0.48812(18) 0.0650(10) Uani 1 1 d . . . . .
N4 N 0.5018(3) 0.4143(2) 0.34716(18) 0.0621(9) Uani 1 1 d . . . . .
N5 N 0.8483(3) 0.37207(17) -0.01224(16) 0.0498(8) Uani 1 1 d . . . . .
N6 N 0.9059(3) 0.51540(17) -0.13984(17) 0.0537(8) Uani 1 1 d . . . . .
O1 O 0.5459(3) 0.44071(16) 0.52061(15) 0.0656(8) Uani 1 1 d . . . . .
O2 O 0.7039(3) 0.48706(19) 0.60989(17) 0.0734(9) Uani 1 1 d . . . . .
O3 O 0.3530(4) 0.30811(19) 0.39999(19) 0.0931(11) Uani 1 1 d . . . . .
O4 O 0.2200(3) 0.33301(19) 0.32730(19) 0.0827(10) Uani 1 1 d . . . . .
O5 O 0.2905(4) 0.90151(19) -0.17726(18) 0.0854(10) Uani 1 1 d . . . . .
O6 O 0.1865(4) 0.8200(2) -0.1516(2) 0.0954(11) Uani 1 1 d . . . . .
O7 O 0.3078(3) 0.90601(19) 0.0303(2) 0.0817(10) Uani 1 1 d . . . . .
O8 O 0.4775(3) 0.98420(16) 0.06261(16) 0.0689(8) Uani 1 1 d . . . . .
O9 O 1.0165(3) 0.37827(16) -0.12100(16) 0.0652(8) Uani 1 1 d . . . . .
O10 O 1.1093(3) 0.46146(15) -0.02111(15) 0.0655(8) Uani 1 1 d . . . . .
O11 O 0.7209(3) 0.3596(2) -0.18537(19) 0.0883(10) Uani 1 1 d . . . . .
O12 O 0.6613(3) 0.44676(18) -0.10999(17) 0.0765(9) Uani 1 1 d . . . . .
O13 O 0.1279(8) -0.1394(4) 0.3077(4) 0.111(3) Uani 0.5 1 d . . P . .
H13 H 0.113427 -0.182037 0.283260 0.167 Uiso 0.5 1 calc R U P . .
O14 O -0.0390(8) -0.1379(4) 0.2404(4) 0.108(3) Uani 0.5 1 d . . P . .
O15 O 0.1278(6) 0.7343(3) 0.2305(3) 0.225(4) Uani 1 1 d . . . . .
H15C H 0.067005 0.706357 0.199008 0.270 Uiso 1 1 d R U . . .
H15D H 0.189995 0.714557 0.226068 0.270 Uiso 1 1 d R U . . .


_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 O14 1.136(12) . ?
C1 O13 1.294(13) . ?
C1 C2 1.553(12) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.556(15) . ?
C6 C7 1.3900 . ?
C9 C10 1.528(9) . ?
C10 C15 1.359(9) . ?
C10 C11 1.374(9) . ?
C11 C12 1.359(8) . ?
C12 C13 1.391(7) . ?
C13 C14 1.369(8) . ?
C13 C16 1.480(7) . ?
C14 C15 1.387(9) . ?
C16 O4 1.230(6) . ?
C16 O3 1.258(6) . ?
C16 Cd2 2.735(5) . ?
C17 C18 1.543(11) . ?
C18 C19 1.333(11) . ?
C18 C23 1.367(12) . ?
C19 C20 1.383(8) . ?
C20 C21 1.371(7) . ?
C21 C22 1.396(7) . ?
C21 C24 1.475(7) . ?
C22 C23 1.393(10) . ?
C24 O1 1.258(5) . ?
C24 O2 1.259(5) . ?
C25 N4 1.316(6) . ?
C25 C26 1.385(6) . ?
C26 C27 1.386(6) . ?
C27 C28 1.367(6) . ?
C27 C30 1.481(6) . ?
C28 C29 1.373(6) . ?
C29 N4 1.328(6) . ?
C30 C31 1.302(6) . ?
C31 C32 1.460(5) . ?
C32 C36 1.398(6) . ?
C32 C33 1.400(6) . ?
C33 C34 1.391(5) . ?
C34 C35 1.388(5) . ?
C34 C37 1.469(6) . ?
C35 N5 1.330(5) . ?
C36 N5 1.334(5) . ?
C37 C38 1.268(6) . ?
C38 C39 1.493(6) . ?
C39 C40 1.348(6) . ?
C39 C43 1.356(7) . ?
C40 C41 1.377(7) . ?
C41 N2 1.323(6) . ?
C42 N2 1.316(6) . ?
C42 C43 1.397(7) . ?
C44 O9 1.246(5) . ?
C44 O10 1.244(5) . ?
C44 C45 1.495(5) . ?
C45 C46 1.371(6) . ?
C45 C50 1.393(6) . ?
C46 C47 1.393(6) . ?
C47 C48 1.369(7) . ?
C48 C49 1.376(7) . ?
C48 C51 1.530(6) . ?
C49 C50 1.399(6) . ?
C52 O12 1.239(6) . ?
C52 O11 1.268(6) . ?
C52 C53 1.487(7) . ?
C52 Cd1 2.723(5) . ?
C53 C58 1.371(8) . ?
C53 C54 1.389(7) . ?
C54 C55 1.352(8) . ?
C55 C56 1.376(10) . ?
C56 C57 1.374(11) . ?
C56 C59 1.557(10) . ?
C57 C58 1.427(9) . ?
C60 N3 1.314(6) . ?
C60 C61 1.454(8) . ?
C61 C62 1.371(8) . ?
C62 C63 1.279(8) . ?
C62 C65 1.518(8) . ?
C63 C64 1.347(7) . ?
C64 N3 1.322(6) . ?
C65 C66 1.191(8) . ?
C66 C68 1.490(6) . ?
C67 N6 1.344(5) . ?
C67 C68 1.371(6) . ?
C68 C69 1.388(6) . ?
C69 C70 1.370(6) . ?
C70 C71 1.384(6) . ?
C70 C72 1.465(6) . ?
C71 N6 1.333(5) . ?
C72 C73 1.213(7) . ?
C73 C74 1.543(7) . ?
C74 C78 1.296(7) . ?
C74 C75 1.351(7) . ?
C75 C76 1.459(8) . ?
C76 N1 1.320(6) . ?
C77 N1 1.312(6) . ?
C77 C78 1.370(7) . ?
C79 O7 1.261(6) . ?
C79 O8 1.262(5) . ?
C79 C80 1.477(7) . ?
C80 C85 1.373(9) . ?
C80 C81 1.384(8) . ?
C81 C82 1.373(11) . ?
C82 C83 1.345(14) . ?
C83 C84 1.406(13) . ?
C83 C86 1.570(12) . ?
C84 C85 1.392(9) . ?
C87 O6 1.229(6) . ?
C87 O5 1.265(6) . ?
C87 C88 1.505(7) . ?
C88 C93 1.373(8) . ?
C88 C89 1.400(7) . ?
C89 C90 1.374(8) . ?
C90 C91 1.383(9) . ?
C91 C92 1.393(9) . ?
C91 C94 1.551(9) . ?
C92 C93 1.401(8) . ?
Cd1 O9 2.300(3) . ?
Cd1 N6 2.321(3) . ?
Cd1 O10 2.323(3) 2_765 ?
Cd1 O12 2.337(3) . ?
Cd1 N5 2.348(3) . ?
Cd1 O11 2.407(4) . ?
Cd2 O3 2.279(4) . ?
Cd2 O2 2.320(3) 2_666 ?
Cd2 N3 2.326(4) 1_456 ?
Cd2 N4 2.333(3) . ?
Cd2 O1 2.419(3) . ?
Cd2 O1 2.500(3) 2_666 ?
Cd2 O4 2.507(4) . ?
Cd3 O5 2.233(4) . ?
Cd3 O7 2.315(4) . ?
Cd3 N2 2.337(4) 1_465 ?
Cd3 N1 2.351(4) . ?
Cd3 O8 2.396(3) 2_675 ?
Cd3 O8 2.501(3) . ?

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
O14 C1 O13 124.5(11) . . ?
O14 C1 C2 127.0(10) . . ?
O13 C1 C2 108.3(10) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 117.9(7) . . ?
C7 C2 C1 122.1(7) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 116.8(10) . . ?
C4 C5 C8 123.1(10) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
C15 C10 C11 117.5(6) . . ?
C15 C10 C9 120.8(8) . . ?
C11 C10 C9 121.7(7) . . ?
C12 C11 C10 121.1(6) . . ?
C11 C12 C13 121.4(6) . . ?
C14 C13 C12 117.7(5) . . ?
C14 C13 C16 121.3(5) . . ?
C12 C13 C16 121.0(5) . . ?
C13 C14 C15 119.7(6) . . ?
C10 C15 C14 122.4(7) . . ?
O4 C16 O3 121.6(5) . . ?
O4 C16 C13 119.9(5) . . ?
O3 C16 C13 118.5(5) . . ?
O4 C16 Cd2 66.3(3) . . ?
O3 C16 Cd2 55.8(3) . . ?
C13 C16 Cd2 169.4(4) . . ?
C19 C18 C23 119.2(7) . . ?
C19 C18 C17 121.9(11) . . ?
C23 C18 C17 118.6(9) . . ?
C18 C19 C20 121.7(8) . . ?
C21 C20 C19 120.5(6) . . ?
C20 C21 C22 118.2(5) . . ?
C20 C21 C24 120.7(5) . . ?
C22 C21 C24 121.0(5) . . ?
C21 C22 C23 119.3(7) . . ?
C18 C23 C22 120.8(7) . . ?
O1 C24 O2 120.8(4) . . ?
O1 C24 C21 120.7(5) . . ?
O2 C24 C21 118.5(4) . . ?
N4 C25 C26 124.0(5) . . ?
C25 C26 C27 118.7(4) . . ?
C28 C27 C26 117.5(4) . . ?
C28 C27 C30 119.1(4) . . ?
C26 C27 C30 123.4(4) . . ?
C27 C28 C29 119.5(5) . . ?
N4 C29 C28 123.9(5) . . ?
C31 C30 C27 127.8(4) . . ?
C30 C31 C32 125.3(4) . . ?
C36 C32 C33 116.3(4) . . ?
C36 C32 C31 119.4(4) . . ?
C33 C32 C31 124.4(4) . . ?
C34 C33 C32 120.2(4) . . ?
C35 C34 C33 117.6(3) . . ?
C35 C34 C37 122.8(4) . . ?
C33 C34 C37 119.5(4) . . ?
N5 C35 C34 123.8(3) . . ?
N5 C36 C32 124.3(4) . . ?
C38 C37 C34 128.3(4) . . ?
C37 C38 C39 128.4(5) . . ?
C40 C39 C43 117.9(5) . . ?
C40 C39 C38 120.0(4) . . ?
C43 C39 C38 122.1(4) . . ?
C39 C40 C41 119.0(5) . . ?
N2 C41 C40 124.6(5) . . ?
N2 C42 C43 122.8(5) . . ?
C39 C43 C42 119.8(5) . . ?
O9 C44 O10 121.1(4) . . ?
O9 C44 C45 118.2(4) . . ?
O10 C44 C45 120.7(4) . . ?
C46 C45 C50 119.2(4) . . ?
C46 C45 C44 121.2(4) . . ?
C50 C45 C44 119.6(4) . . ?
C45 C46 C47 119.7(4) . . ?
C48 C47 C46 122.0(5) . . ?
C47 C48 C49 118.3(4) . . ?
C47 C48 C51 123.2(5) . . ?
C49 C48 C51 118.4(5) . . ?
C48 C49 C50 120.8(4) . . ?
C45 C50 C49 119.9(4) . . ?
O12 C52 O11 121.0(5) . . ?
O12 C52 C53 120.1(5) . . ?
O11 C52 C53 118.8(5) . . ?
O12 C52 Cd1 58.9(2) . . ?
O11 C52 Cd1 62.1(3) . . ?
C53 C52 Cd1 178.8(4) . . ?
C58 C53 C54 118.6(5) . . ?
C58 C53 C52 121.3(5) . . ?
C54 C53 C52 120.0(5) . . ?
C55 C54 C53 121.8(6) . . ?
C54 C55 C56 120.7(7) . . ?
C55 C56 C57 119.2(7) . . ?
C55 C56 C59 122.7(8) . . ?
C57 C56 C59 118.1(9) . . ?
C56 C57 C58 120.1(7) . . ?
C53 C58 C57 119.3(7) . . ?
N3 C60 C61 120.3(6) . . ?
C62 C61 C60 118.4(5) . . ?
C63 C62 C61 118.7(6) . . ?
C63 C62 C65 122.1(6) . . ?
C61 C62 C65 119.2(6) . . ?
C62 C63 C64 121.1(7) . . ?
N3 C64 C63 125.1(6) . . ?
C66 C65 C62 130.8(7) . . ?
C65 C66 C68 131.8(7) . . ?
N6 C67 C68 123.5(4) . . ?
C67 C68 C69 117.6(4) . . ?
C67 C68 C66 125.0(4) . . ?
C69 C68 C66 117.4(4) . . ?
C70 C69 C68 120.6(4) . . ?
C69 C70 C71 117.1(4) . . ?
C69 C70 C72 119.4(4) . . ?
C71 C70 C72 123.3(4) . . ?
N6 C71 C70 124.0(4) . . ?
C73 C72 C70 127.3(5) . . ?
C72 C73 C74 128.4(5) . . ?
C78 C74 C75 118.7(5) . . ?
C78 C74 C73 119.6(5) . . ?
C75 C74 C73 121.8(5) . . ?
C74 C75 C76 119.7(5) . . ?
N1 C76 C75 119.6(5) . . ?
N1 C77 C78 125.3(6) . . ?
C74 C78 C77 120.0(6) . . ?
O7 C79 O8 120.7(5) . . ?
O7 C79 C80 119.0(5) . . ?
O8 C79 C80 120.2(5) . . ?
C85 C80 C81 119.5(6) . . ?
C85 C80 C79 120.3(5) . . ?
C81 C80 C79 120.2(6) . . ?
C82 C81 C80 119.9(8) . . ?
C83 C82 C81 121.9(9) . . ?
C82 C83 C84 119.2(9) . . ?
C82 C83 C86 124.2(12) . . ?
C84 C83 C86 116.6(12) . . ?
C85 C84 C83 119.2(9) . . ?
C80 C85 C84 120.4(7) . . ?
O6 C87 O5 124.2(5) . . ?
O6 C87 C88 121.0(5) . . ?
O5 C87 C88 114.8(5) . . ?
C93 C88 C89 118.8(5) . . ?
C93 C88 C87 120.6(5) . . ?
C89 C88 C87 120.6(5) . . ?
C90 C89 C88 121.0(6) . . ?
C89 C90 C91 120.7(6) . . ?
C90 C91 C92 118.7(6) . . ?
C90 C91 C94 121.9(7) . . ?
C92 C91 C94 119.4(7) . . ?
C91 C92 C93 120.5(6) . . ?
C88 C93 C92 120.2(6) . . ?
O9 Cd1 N6 90.96(11) . . ?
O9 Cd1 O10 127.67(11) . 2_765 ?
N6 Cd1 O10 89.52(11) . 2_765 ?
O9 Cd1 O12 143.75(12) . . ?
N6 Cd1 O12 87.60(12) . . ?
O10 Cd1 O12 88.55(11) 2_765 . ?
O9 Cd1 N5 88.37(11) . . ?
N6 Cd1 N5 173.40(11) . . ?
O10 Cd1 N5 85.70(11) 2_765 . ?
O12 Cd1 N5 96.80(12) . . ?
O9 Cd1 O11 89.05(12) . . ?
N6 Cd1 O11 89.67(13) . . ?
O10 Cd1 O11 143.28(11) 2_765 . ?
O12 Cd1 O11 54.74(11) . . ?
N5 Cd1 O11 96.88(13) . . ?
O9 Cd1 C52 116.78(14) . . ?
N6 Cd1 C52 88.25(13) . . ?
O10 Cd1 C52 115.54(14) 2_765 . ?
O12 Cd1 C52 26.99(12) . . ?
N5 Cd1 C52 97.91(13) . . ?
O11 Cd1 C52 27.75(13) . . ?
O3 Cd2 O2 142.63(13) . 2_666 ?
O3 Cd2 N3 93.87(15) . 1_456 ?
O2 Cd2 N3 91.42(13) 2_666 1_456 ?
O3 Cd2 N4 88.12(14) . . ?
O2 Cd2 N4 89.46(13) 2_666 . ?
N3 Cd2 N4 175.47(13) 1_456 . ?
O3 Cd2 O1 86.79(12) . . ?
O2 Cd2 O1 130.56(11) 2_666 . ?
N3 Cd2 O1 84.39(12) 1_456 . ?
N4 Cd2 O1 91.66(12) . . ?
O3 Cd2 O1 163.41(12) . 2_666 ?
O2 Cd2 O1 53.85(11) 2_666 2_666 ?
N3 Cd2 O1 86.38(12) 1_456 2_666 ?
N4 Cd2 O1 90.55(12) . 2_666 ?
O1 Cd2 O1 76.71(11) . 2_666 ?
O3 Cd2 O4 53.70(12) . . ?
O2 Cd2 O4 88.93(13) 2_666 . ?
N3 Cd2 O4 98.08(13) 1_456 . ?
N4 Cd2 O4 86.38(12) . . ?
O1 Cd2 O4 140.48(11) . . ?
O1 Cd2 O4 142.70(11) 2_666 . ?
O3 Cd2 C16 27.16(13) . . ?
O2 Cd2 C16 115.52(15) 2_666 . ?
N3 Cd2 C16 98.72(14) 1_456 . ?
N4 Cd2 C16 84.90(13) . . ?
O1 Cd2 C16 113.81(14) . . ?
O1 Cd2 C16 168.59(13) 2_666 . ?
O4 Cd2 C16 26.69(12) . . ?
O5 Cd3 O7 140.34(14) . . ?
O5 Cd3 N2 89.35(14) . 1_465 ?
O7 Cd3 N2 94.47(14) . 1_465 ?
O5 Cd3 N1 88.16(14) . . ?
O7 Cd3 N1 91.51(13) . . ?
N2 Cd3 N1 173.16(14) 1_465 . ?
O5 Cd3 O8 89.36(13) . 2_675 ?
O7 Cd3 O8 130.10(13) . 2_675 ?
N2 Cd3 O8 89.11(13) 1_465 2_675 ?
N1 Cd3 O8 84.48(12) . 2_675 ?
O5 Cd3 O8 164.66(12) . . ?
O7 Cd3 O8 54.02(12) . . ?
N2 Cd3 O8 95.11(12) 1_465 . ?
N1 Cd3 O8 85.71(12) . . ?
O8 Cd3 O8 76.08(11) 2_675 . ?
C77 N1 C76 116.7(5) . . ?
C77 N1 Cd3 120.9(3) . . ?
C76 N1 Cd3 122.4(4) . . ?
C42 N2 C41 115.9(4) . . ?
C42 N2 Cd3 124.9(3) . 1_645 ?
C41 N2 Cd3 119.2(3) . 1_645 ?
C60 N3 C64 116.3(5) . . ?
C60 N3 Cd2 122.9(3) . 1_654 ?
C64 N3 Cd2 120.5(4) . 1_654 ?
C25 N4 C29 116.5(4) . . ?
C25 N4 Cd2 124.2(3) . . ?
C29 N4 Cd2 118.5(3) . . ?
C35 N5 C36 117.6(3) . . ?
C35 N5 Cd1 120.9(2) . . ?
C36 N5 Cd1 121.4(3) . . ?
C71 N6 C67 117.2(3) . . ?
C71 N6 Cd1 116.6(3) . . ?
C67 N6 Cd1 124.4(3) . . ?
C24 O1 Cd2 168.2(3) . . ?
C24 O1 Cd2 88.5(3) . 2_666 ?
Cd2 O1 Cd2 103.29(11) . 2_666 ?
C24 O2 Cd2 96.9(3) . 2_666 ?
C16 O3 Cd2 97.1(3) . . ?
C16 O4 Cd2 87.1(3) . . ?
C87 O5 Cd3 102.0(3) . . ?
C79 O7 Cd3 96.8(3) . . ?
C79 O8 Cd3 167.7(3) . 2_675 ?
C79 O8 Cd3 88.1(3) . . ?
Cd3 O8 Cd3 103.92(11) 2_675 . ?
C44 O9 Cd1 103.8(2) . . ?
C44 O10 Cd1 172.1(3) . 2_765 ?
C52 O11 Cd1 90.1(3) . . ?
C52 O12 Cd1 94.1(3) . . ?

_refine_diff_density_max         1.346
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.075



