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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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. 
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data_ta_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2105486'
loop_
_audit_author_name
_audit_author_address
'weinan zhou'
;ShangHai University
China
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-12-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C76 H79 Co2 N8 O, 1.167(Cl), C H Cl3, 0.667(H2 O)'
_chemical_formula_sum            'C77 H81.33 Cl4.17 Co2 N8 O1.67'
_chemical_formula_weight         1411.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   31.1312(4)
_cell_length_b                   31.1312(4)
_cell_length_c                   15.5307(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13035.1(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.11
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.496
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5525
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.7336.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            DarkCyan
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4425
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            165078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.408
_diffrn_reflns_theta_min         2.839
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12191
_reflns_number_total             15952
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         15952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0976P)²+11.8377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H2A(0.33333) H2B(0.33333) H3A(0.33333) H3B(0.33333)
3.a Riding coordinates:
 O2(H2A,H2B), O3(H3A,H3B)
3.b Ternary CH refined with riding coordinates:
 C77(H77)
3.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C14(H14A,H14B), C16(H16A,H16B), C23(H23A,H23B),
 C25(H25A,H25B), C43(H43A,H43B), C45(H45A,H45B), C52(H52A,H52B), C54(H54A,H54B),
  C61(H61A,H61B), C63(H63A,H63B)
3.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C9(H9), C18(H18), C28(H28), C29(H29), C32(H32), C33(H33),
 C35(H35), C38(H38), C47(H47), C56(H56), C66(H66), C67(H67), C70(H70), C71(H71),
  C73(H73), C76(H76)
3.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17865(2) 0.41298(2) 0.35380(3) 0.03737(14) Uani 1 1 d . . . . .
Co2 Co 0.11655(2) 0.43124(2) 0.18213(3) 0.03727(14) Uani 1 1 d . . . . .
O1 O 0.16894(8) 0.45119(9) 0.26599(15) 0.0376(5) Uani 1 1 d . . . . .
N1 N 0.17730(10) 0.35170(10) 0.30730(18) 0.0399(6) Uani 1 1 d . . . . .
N2 N 0.11382(10) 0.37443(11) 0.41135(19) 0.0431(7) Uani 1 1 d . . . . .
N3 N 0.20386(10) 0.46501(10) 0.44814(17) 0.0367(6) Uani 1 1 d . . . . .
N4 N 0.42203(10) 0.59118(10) 0.36235(18) 0.0387(6) Uani 1 1 d . . . . .
H4 H 0.428316 0.621955 0.357429 0.046 Uiso 1 1 calc R U . . .
N5 N 0.60071(10) 0.64778(10) 0.23322(19) 0.0411(6) Uani 1 1 d . . . . .
N6 N 0.63075(10) 0.73540(11) 0.12600(19) 0.0423(7) Uani 1 1 d . . . . .
N7 N 0.52704(10) 0.68953(10) 0.08520(17) 0.0386(6) Uani 1 1 d . . . . .
N8 N 0.32078(10) 0.52096(10) 0.17495(18) 0.0396(6) Uani 1 1 d . . . . .
H8 H 0.300788 0.533281 0.177197 0.047 Uiso 1 1 calc R U . . .
C1 C 0.20997(13) 0.34561(12) 0.2604(2) 0.0390(7) Uani 1 1 d . . . . .
C2 C 0.19032(13) 0.29391(12) 0.2372(2) 0.0418(8) Uani 1 1 d . . . . .
C3 C 0.14395(13) 0.26908(13) 0.2710(2) 0.0436(8) Uani 1 1 d . . . . .
C4 C 0.13503(13) 0.30425(12) 0.3161(2) 0.0420(8) Uani 1 1 d . . . . .
C5 C 0.21382(15) 0.27268(14) 0.1788(2) 0.0496(9) Uani 1 1 d . . . . .
H5A H 0.239816 0.299948 0.144042 0.060 Uiso 1 1 calc R U . . .
H5B H 0.188257 0.249024 0.138571 0.060 Uiso 1 1 calc R U . . .
C6 C 0.23711(17) 0.24596(15) 0.2259(3) 0.0593(10) Uani 1 1 d . . . . .
H6A H 0.250458 0.232327 0.183573 0.089 Uiso 1 1 calc R U . . .
H6B H 0.211785 0.218961 0.260823 0.089 Uiso 1 1 calc R U . . .
H6C H 0.263960 0.269533 0.263210 0.089 Uiso 1 1 calc R U . . .
C7 C 0.10774(16) 0.21421(14) 0.2669(3) 0.0568(10) Uani 1 1 d . . . . .
H7A H 0.115619 0.200155 0.216170 0.068 Uiso 1 1 calc R U . . .
H7B H 0.073895 0.208953 0.258847 0.068 Uiso 1 1 calc R U . . .
C8 C 0.10833(18) 0.18620(16) 0.3477(3) 0.0734(13) Uani 1 1 d . . . . .
H8A H 0.084297 0.150798 0.341031 0.110 Uiso 1 1 calc R U . . .
H8B H 0.099485 0.199138 0.398056 0.110 Uiso 1 1 calc R U . . .
H8C H 0.141583 0.190749 0.355685 0.110 Uiso 1 1 calc R U . . .
C9 C 0.09155(13) 0.29327(13) 0.3570(2) 0.0467(8) Uani 1 1 d . . . . .
H9 H 0.065940 0.259542 0.354511 0.056 Uiso 1 1 calc R U . . .
C10 C 0.07995(13) 0.32546(13) 0.4020(2) 0.0441(8) Uani 1 1 d . . . . .
C11 C 0.03540(13) 0.31430(15) 0.4472(3) 0.0534(9) Uani 1 1 d . . . . .
C12 C 0.04343(13) 0.35763(15) 0.4840(3) 0.0537(9) Uani 1 1 d . . . . .
C13 C 0.09262(13) 0.39484(14) 0.4615(2) 0.0444(8) Uani 1 1 d . . . . .
C14 C -0.01051(16) 0.26393(17) 0.4539(3) 0.0739(13) Uani 1 1 d . . . . .
H14A H -0.040108 0.267856 0.450052 0.089 Uiso 1 1 calc R U . . .
H14B H -0.011436 0.243394 0.404469 0.089 Uiso 1 1 calc R U . . .
C15 C -0.0130(3) 0.2381(3) 0.5332(5) 0.161(4) Uani 1 1 d . . . . .
H15A H 0.011820 0.227527 0.531744 0.241 Uiso 1 1 calc R U . . .
H15B H -0.046144 0.208968 0.539249 0.241 Uiso 1 1 calc R U . . .
H15C H -0.006344 0.260401 0.582249 0.241 Uiso 1 1 calc R U . . .
C16 C 0.01053(15) 0.36658(18) 0.5436(3) 0.0710(13) Uani 1 1 d . . . . .
H16A H -0.023826 0.338370 0.539382 0.085 Uiso 1 1 calc R U . . .
H16B H 0.010293 0.396895 0.525139 0.085 Uiso 1 1 calc R U . . .
C17 C 0.0277(2) 0.3726(2) 0.6377(3) 0.0812(15) Uani 1 1 d . . . . .
H17A H 0.061251 0.401244 0.642605 0.122 Uiso 1 1 calc R U . . .
H17B H 0.027826 0.342612 0.656417 0.122 Uiso 1 1 calc R U . . .
H17C H 0.004991 0.377820 0.674078 0.122 Uiso 1 1 calc R U . . .
C18 C 0.11931(13) 0.44427(14) 0.4899(2) 0.0437(8) Uani 1 1 d . . . . .
H18 H 0.100118 0.457157 0.514423 0.052 Uiso 1 1 calc R U . . .
C19 C 0.16911(13) 0.47605(13) 0.4867(2) 0.0417(8) Uani 1 1 d . . . . .
C20 C 0.19566(14) 0.52337(13) 0.5289(2) 0.0426(8) Uani 1 1 d . . . . .
C21 C 0.24514(13) 0.54028(12) 0.5201(2) 0.0404(7) Uani 1 1 d . . . . .
C22 C 0.24865(12) 0.50339(12) 0.4668(2) 0.0375(7) Uani 1 1 d . . . . .
C23 C 0.17128(16) 0.54648(15) 0.5802(3) 0.0544(10) Uani 1 1 d . . . . .
H23A H 0.139087 0.537635 0.553201 0.065 Uiso 1 1 calc R U . . .
H23B H 0.192471 0.583023 0.577984 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1625(2) 0.5300(2) 0.6736(3) 0.0814(15) Uani 1 1 d . . . . .
H24A H 0.194427 0.540224 0.701572 0.122 Uiso 1 1 calc R U . . .
H24B H 0.141733 0.493850 0.676293 0.122 Uiso 1 1 calc R U . . .
H24C H 0.145803 0.545387 0.703166 0.122 Uiso 1 1 calc R U . . .
C25 C 0.28617(15) 0.58326(13) 0.5651(2) 0.0503(9) Uani 1 1 d . . . . .
H25A H 0.273773 0.604620 0.588551 0.060 Uiso 1 1 calc R U . . .
H25B H 0.312837 0.603141 0.523309 0.060 Uiso 1 1 calc R U . . .
C26 C 0.30743(17) 0.56689(17) 0.6384(3) 0.0672(12) Uani 1 1 d . . . . .
H26A H 0.323313 0.549115 0.614676 0.101 Uiso 1 1 calc R U . . .
H26B H 0.280615 0.544948 0.677428 0.101 Uiso 1 1 calc R U . . .
H26C H 0.332010 0.596111 0.670192 0.101 Uiso 1 1 calc R U . . .
C27 C 0.29417(12) 0.50522(12) 0.4380(2) 0.0362(7) Uani 1 1 d . . . . .
C28 C 0.29779(13) 0.46161(12) 0.4368(2) 0.0390(7) Uani 1 1 d . . . . .
H28 H 0.269993 0.430883 0.453390 0.047 Uiso 1 1 calc R U . . .
C29 C 0.34060(13) 0.46305(12) 0.4122(2) 0.0393(7) Uani 1 1 d . . . . .
H29 H 0.342353 0.433452 0.411233 0.047 Uiso 1 1 calc R U . . .
C30 C 0.38161(12) 0.50789(12) 0.3885(2) 0.0365(7) Uani 1 1 d . . . . .
C31 C 0.43143(12) 0.52333(12) 0.3608(2) 0.0390(7) Uani 1 1 d . . . . .
C32 C 0.45881(14) 0.49933(13) 0.3475(2) 0.0463(8) Uani 1 1 d . . . . .
H32 H 0.443917 0.464603 0.356498 0.056 Uiso 1 1 calc R U . . .
C33 C 0.50731(14) 0.52642(13) 0.3212(3) 0.0482(9) Uani 1 1 d . . . . .
H33 H 0.525477 0.509813 0.311453 0.058 Uiso 1 1 calc R U . . .
C34 C 0.53110(13) 0.57830(13) 0.3083(2) 0.0414(8) Uani 1 1 d . . . . .
C35 C 0.50421(12) 0.60258(12) 0.3206(2) 0.0395(7) Uani 1 1 d . . . . .
H35 H 0.519321 0.637359 0.311895 0.047 Uiso 1 1 calc R U . . .
C36 C 0.45505(12) 0.57505(12) 0.3456(2) 0.0382(7) Uani 1 1 d . . . . .
C37 C 0.37752(12) 0.55134(12) 0.3881(2) 0.0358(7) Uani 1 1 d . . . . .
C38 C 0.33464(12) 0.55045(12) 0.4129(2) 0.0365(7) Uani 1 1 d . . . . .
H38 H 0.332636 0.579911 0.412933 0.044 Uiso 1 1 calc R U . . .
C39 C 0.58291(13) 0.60665(13) 0.2834(2) 0.0422(8) Uani 1 1 d . . . . .
C40 C 0.62267(14) 0.59779(14) 0.3096(3) 0.0494(9) Uani 1 1 d . . . . .
C41 C 0.66513(13) 0.63478(14) 0.2732(3) 0.0504(9) Uani 1 1 d . . . . .
C42 C 0.65222(13) 0.66668(13) 0.2266(2) 0.0444(8) Uani 1 1 d . . . . .
C43 C 0.61956(17) 0.55917(16) 0.3720(3) 0.0634(11) Uani 1 1 d . . . . .
H43A H 0.647213 0.575553 0.413660 0.076 Uiso 1 1 calc R U . . .
H43B H 0.588217 0.546081 0.404848 0.076 Uiso 1 1 calc R U . . .
C44 C 0.6215(2) 0.51626(18) 0.3322(4) 0.0823(15) Uani 1 1 d . . . . .
H44A H 0.596962 0.502124 0.285828 0.123 Uiso 1 1 calc R U . . .
H44B H 0.614112 0.490878 0.376122 0.123 Uiso 1 1 calc R U . . .
H44C H 0.654718 0.527758 0.308706 0.123 Uiso 1 1 calc R U . . .
C45 C 0.71663(15) 0.64174(17) 0.2766(3) 0.0686(13) Uani 1 1 d . . . . .
H45A H 0.740627 0.677011 0.288881 0.082 Uiso 1 1 calc R U . . .
H45B H 0.718352 0.621709 0.324557 0.082 Uiso 1 1 calc R U . . .
C46 C 0.73148(19) 0.6271(2) 0.1946(5) 0.0964(19) Uani 1 1 d . . . . .
H46A H 0.730453 0.647141 0.146892 0.145 Uiso 1 1 calc R U . . .
H46B H 0.708478 0.591894 0.182834 0.145 Uiso 1 1 calc R U . . .
H46C H 0.765210 0.632555 0.200483 0.145 Uiso 1 1 calc R U . . .
C47 C 0.68564(13) 0.70964(13) 0.1859(2) 0.0438(8) Uani 1 1 d . . . . .
H47 H 0.719330 0.717773 0.189856 0.053 Uiso 1 1 calc R U . . .
C48 C 0.67719(12) 0.74330(13) 0.1394(2) 0.0421(8) Uani 1 1 d . . . . .
C49 C 0.71286(13) 0.78786(13) 0.0971(2) 0.0438(8) Uani 1 1 d . . . . .
C50 C 0.68644(13) 0.80719(13) 0.0579(2) 0.0425(8) Uani 1 1 d . . . . .
C51 C 0.63534(13) 0.77331(13) 0.0758(2) 0.0413(8) Uani 1 1 d . . . . .
C52 C 0.76727(13) 0.80619(15) 0.0944(3) 0.0524(9) Uani 1 1 d . . . . .
H52A H 0.778250 0.801948 0.151964 0.063 Uiso 1 1 calc R U . . .
H52B H 0.785053 0.842096 0.080968 0.063 Uiso 1 1 calc R U . . .
C53 C 0.78143(17) 0.7793(2) 0.0279(3) 0.0755(14) Uani 1 1 d . . . . .
H53A H 0.817628 0.794781 0.025480 0.113 Uiso 1 1 calc R U . . .
H53B H 0.768860 0.781597 -0.028805 0.113 Uiso 1 1 calc R U . . .
H53C H 0.766913 0.744402 0.044235 0.113 Uiso 1 1 calc R U . . .
C54 C 0.70605(15) 0.85278(13) 0.0035(3) 0.0510(9) Uani 1 1 d . . . . .
H54A H 0.739863 0.877100 0.023455 0.061 Uiso 1 1 calc R U . . .
H54B H 0.684824 0.867784 0.011780 0.061 Uiso 1 1 calc R U . . .
C55 C 0.7081(2) 0.84316(18) -0.0918(3) 0.0722(13) Uani 1 1 d . . . . .
H55A H 0.674457 0.820740 -0.112981 0.108 Uiso 1 1 calc R U . . .
H55B H 0.728705 0.827934 -0.100583 0.108 Uiso 1 1 calc R U . . .
H55C H 0.722366 0.874603 -0.123319 0.108 Uiso 1 1 calc R U . . .
C56 C 0.59300(13) 0.77343(13) 0.0434(2) 0.0425(8) Uani 1 1 d . . . . .
H56 H 0.598928 0.803153 0.015865 0.051 Uiso 1 1 calc R U . . .
C57 C 0.54474(13) 0.73637(13) 0.0465(2) 0.0425(8) Uani 1 1 d . . . . .
C58 C 0.50303(14) 0.73738(14) 0.0057(2) 0.0480(8) Uani 1 1 d . . . . .
C59 C 0.46201(13) 0.69201(15) 0.0187(2) 0.0488(9) Uani 1 1 d . . . . .
C60 C 0.47846(13) 0.66368(13) 0.0696(2) 0.0414(8) Uani 1 1 d . . . . .
C61 C 0.50669(16) 0.78037(17) -0.0444(3) 0.0649(12) Uani 1 1 d . . . . .
H61A H 0.476890 0.783135 -0.032783 0.078 Uiso 1 1 calc R U . . .
H61B H 0.536014 0.811336 -0.024274 0.078 Uiso 1 1 calc R U . . .
C62 C 0.5110(2) 0.7752(2) -0.1388(3) 0.0937(18) Uani 1 1 d . . . . .
H62A H 0.484030 0.742922 -0.158001 0.141 Uiso 1 1 calc R U . . .
H62B H 0.542956 0.777685 -0.151584 0.141 Uiso 1 1 calc R U . . .
H62C H 0.508758 0.801696 -0.169002 0.141 Uiso 1 1 calc R U . . .
C63 C 0.41216(15) 0.67405(18) -0.0227(3) 0.0664(13) Uani 1 1 d . . . . .
H63A H 0.386082 0.658913 0.021978 0.080 Uiso 1 1 calc R U . . .
H63B H 0.410956 0.702811 -0.047068 0.080 Uiso 1 1 calc R U . . .
C64 C 0.40126(18) 0.6368(2) -0.0927(3) 0.0850(16) Uani 1 1 d . . . . .
H64A H 0.398722 0.606702 -0.067878 0.128 Uiso 1 1 calc R U . . .
H64B H 0.428062 0.650793 -0.135301 0.128 Uiso 1 1 calc R U . . .
H64C H 0.369857 0.628656 -0.120673 0.128 Uiso 1 1 calc R U . . .
C65 C 0.44770(12) 0.61252(13) 0.1005(2) 0.0406(7) Uani 1 1 d . . . . .
C66 C 0.46757(13) 0.58074(14) 0.1063(2) 0.0449(8) Uani 1 1 d . . . . .
H66 H 0.501301 0.592984 0.091181 0.054 Uiso 1 1 calc R U . . .
C67 C 0.43939(13) 0.53253(13) 0.1332(2) 0.0428(8) Uani 1 1 d . . . . .
H67 H 0.453515 0.511691 0.136672 0.051 Uiso 1 1 calc R U . . .
C68 C 0.38977(13) 0.51427(13) 0.1554(2) 0.0393(7) Uani 1 1 d . . . . .
C69 C 0.35011(12) 0.46732(12) 0.1834(2) 0.0379(7) Uani 1 1 d . . . . .
C70 C 0.34516(13) 0.42089(13) 0.2001(2) 0.0440(8) Uani 1 1 d . . . . .
H70 H 0.372875 0.416159 0.193825 0.053 Uiso 1 1 calc R U . . .
C71 C 0.30041(13) 0.38246(13) 0.2254(2) 0.0434(8) Uani 1 1 d . . . . .
H71 H 0.297470 0.351149 0.237146 0.052 Uiso 1 1 calc R U . . .
C72 C 0.25824(12) 0.38807(12) 0.2345(2) 0.0383(7) Uani 1 1 d . . . . .
C73 C 0.26205(12) 0.43362(12) 0.2188(2) 0.0381(7) Uani 1 1 d . . . . .
H73 H 0.234055 0.437939 0.224540 0.046 Uiso 1 1 calc R U . . .
C74 C 0.30821(12) 0.47307(12) 0.1944(2) 0.0361(7) Uani 1 1 d . . . . .
C75 C 0.37029(12) 0.54661(12) 0.1511(2) 0.0384(7) Uani 1 1 d . . . . .
C76 C 0.39843(12) 0.59529(13) 0.1242(2) 0.0396(7) Uani 1 1 d . . . . .
H76 H 0.384641 0.616458 0.121900 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.000000 0.000000 0.000000 0.0812(8) Uani 1 6 d S T P . .
Cl2 Cl 0.43649(4) 0.69161(4) 0.26840(7) 0.0662(3) Uani 1 1 d . . . . .
Cl3 Cl 0.58241(7) 0.78558(7) 0.65108(11) 0.1244(7) Uani 1 1 d . . . . .
Cl4 Cl 0.66364(6) 0.85095(5) 0.54166(9) 0.0864(4) Uani 1 1 d . . . . .
Cl5 Cl 0.68005(11) 0.80018(10) 0.68144(14) 0.1542(9) Uani 1 1 d . . . . .
C77 C 0.6377(3) 0.7965(2) 0.6045(3) 0.0959(19) Uani 1 1 d . . . . .
H77 H 0.630215 0.768076 0.565437 0.115 Uiso 1 1 calc R U . . .
O2 O 0.333333 0.666667 0.3813(5) 0.113(2) Uani 1 3 d S T P . .
H2A H 0.356290 0.665450 0.353771 0.169 Uiso 0.3333 1 d R U P . .
H2B H 0.319990 0.682180 0.359351 0.169 Uiso 0.3333 1 d R U P . .
O3 O 0.333333 0.666667 0.1619(6) 0.149(3) Uani 1 3 d S T P . .
H3A H 0.316900 0.678020 0.187187 0.224 Uiso 0.3333 1 d R U P . .
H3B H 0.350770 0.658150 0.191607 0.224 Uiso 0.3333 1 d R U P . .
H1 H 0.1923(17) 0.4803(17) 0.267(3) 0.057(13) Uiso 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
Co1 O1 1.930(2) . ?
Co1 N1 2.020(3) . ?
Co1 N2 1.972(3) . ?
Co1 N3 2.029(3) . ?
Co2 O1 1.931(2) . ?
Co2 N5 2.036(3) 3_565 ?
Co2 N6 1.977(3) 3_565 ?
Co2 N7 2.035(3) 3_565 ?
O1 H1 0.83(5) . ?
N1 C1 1.339(4) . ?
N1 C4 1.410(4) . ?
N2 C10 1.360(5) . ?
N2 C13 1.366(4) . ?
N3 C19 1.421(4) . ?
N3 C22 1.338(4) . ?
N4 H4 0.8800 . ?
N4 C36 1.376(4) . ?
N4 C37 1.378(4) . ?
N5 C39 1.358(4) . ?
N5 C42 1.409(4) . ?
N6 C48 1.356(4) . ?
N6 C51 1.361(4) . ?
N7 C57 1.409(4) . ?
N7 C60 1.333(4) . ?
N8 H8 0.8800 . ?
N8 C74 1.373(4) . ?
N8 C75 1.385(4) . ?
C1 C2 1.453(5) . ?
C1 C72 1.477(5) . ?
C2 C3 1.357(5) . ?
C2 C5 1.509(5) . ?
C3 C4 1.439(5) . ?
C3 C7 1.506(5) . ?
C4 C9 1.375(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.534(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.533(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.409(5) . ?
C10 C11 1.433(5) . ?
C11 C12 1.368(6) . ?
C11 C14 1.507(5) . ?
C12 C13 1.427(5) . ?
C12 C16 1.507(6) . ?
C13 C18 1.405(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.452(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.534(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.361(5) . ?
C19 C20 1.437(5) . ?
C20 C21 1.363(5) . ?
C20 C23 1.508(5) . ?
C21 C22 1.464(5) . ?
C21 C25 1.484(5) . ?
C22 C27 1.460(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.527(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.418(4) . ?
C27 C38 1.396(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(5) . ?
C30 C31 1.441(5) . ?
C30 C37 1.421(4) . ?
C31 C32 1.401(5) . ?
C31 C36 1.416(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.415(5) . ?
C34 C35 1.393(5) . ?
C34 C39 1.451(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(5) . ?
C37 C38 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.454(5) . ?
C40 C41 1.368(5) . ?
C40 C43 1.509(5) . ?
C41 C42 1.439(5) . ?
C41 C45 1.508(5) . ?
C42 C47 1.371(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.500(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.502(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.402(5) . ?
C48 C49 1.431(5) . ?
C49 C50 1.380(5) . ?
C49 C52 1.493(5) . ?
C50 C51 1.429(5) . ?
C50 C54 1.495(5) . ?
C51 C56 1.413(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.526(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.518(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.363(5) . ?
C57 C58 1.460(5) . ?
C58 C59 1.365(5) . ?
C58 C61 1.502(5) . ?
C59 C60 1.455(5) . ?
C59 C63 1.505(6) . ?
C60 C65 1.470(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.489(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.499(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.408(5) . ?
C65 C76 1.398(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.396(5) . ?
C68 C69 1.430(5) . ?
C68 C75 1.413(5) . ?
C69 C70 1.399(5) . ?
C69 C74 1.413(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.364(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.416(5) . ?
C72 C73 1.384(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.397(5) . ?
C75 C76 1.382(5) . ?
C76 H76 0.9500 . ?
Cl3 C77 1.738(7) . ?
Cl4 C77 1.762(6) . ?
Cl5 C77 1.740(7) . ?
C77 H77 1.0000 . ?
O2 H2A 0.8499 . ?
O2 H2A 0.8500 3_565 ?
O2 H2A 0.8500 2_665 ?
O2 H2B 0.8502 . ?
O2 H2B 0.8502 2_665 ?
O2 H2B 0.8502 3_565 ?
O3 H3A 0.8498 . ?
O3 H3A 0.8499 3_565 ?
O3 H3A 0.8499 2_665 ?
O3 H3B 0.8499 . ?
O3 H3B 0.8499 3_565 ?
O3 H3B 0.8499 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 113.19(11) . . ?
O1 Co1 N2 105.50(11) . . ?
O1 Co1 N3 97.78(10) . . ?
N1 Co1 N3 146.01(11) . . ?
N2 Co1 N1 93.19(12) . . ?
N2 Co1 N3 91.62(12) . . ?
O1 Co2 N5 114.47(11) . 3_565 ?
O1 Co2 N6 109.10(11) . 3_565 ?
O1 Co2 N7 94.74(11) . 3_565 ?
N6 Co2 N5 93.46(12) 3_565 3_565 ?
N6 Co2 N7 91.47(11) 3_565 3_565 ?
N7 Co2 N5 146.72(12) 3_565 3_565 ?
Co1 O1 Co2 130.21(13) . . ?
Co1 O1 H1 110(3) . . ?
Co2 O1 H1 120(3) . . ?
C1 N1 Co1 132.0(2) . . ?
C1 N1 C4 106.3(3) . . ?
C4 N1 Co1 121.5(2) . . ?
C10 N2 Co1 128.1(2) . . ?
C10 N2 C13 107.3(3) . . ?
C13 N2 Co1 124.1(2) . . ?
C19 N3 Co1 117.4(2) . . ?
C22 N3 Co1 133.2(2) . . ?
C22 N3 C19 105.8(3) . . ?
C36 N4 H4 125.5 . . ?
C36 N4 C37 108.9(3) . . ?
C37 N4 H4 125.5 . . ?
C39 N5 Co2 132.7(2) . 2_665 ?
C39 N5 C42 106.2(3) . . ?
C42 N5 Co2 120.8(2) . 2_665 ?
C48 N6 Co2 127.4(2) . 2_665 ?
C48 N6 C51 106.9(3) . . ?
C51 N6 Co2 125.1(2) . 2_665 ?
C57 N7 Co2 116.7(2) . 2_665 ?
C60 N7 Co2 131.6(2) . 2_665 ?
C60 N7 C57 106.6(3) . . ?
C74 N8 H8 125.8 . . ?
C74 N8 C75 108.4(3) . . ?
C75 N8 H8 125.8 . . ?
N1 C1 C2 111.3(3) . . ?
N1 C1 C72 121.8(3) . . ?
C2 C1 C72 126.9(3) . . ?
C1 C2 C5 127.4(3) . . ?
C3 C2 C1 105.9(3) . . ?
C3 C2 C5 126.4(3) . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 C7 127.6(3) . . ?
C4 C3 C7 124.3(3) . . ?
N1 C4 C3 108.4(3) . . ?
C9 C4 N1 126.3(3) . . ?
C9 C4 C3 125.2(3) . . ?
C2 C5 H5A 108.6 . . ?
C2 C5 H5B 108.6 . . ?
C2 C5 C6 114.6(3) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 108.9 . . ?
C3 C7 H7B 108.9 . . ?
C3 C7 C8 113.3(3) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9 115.7 . . ?
C4 C9 C10 128.5(3) . . ?
C10 C9 H9 115.7 . . ?
N2 C10 C9 121.3(3) . . ?
N2 C10 C11 109.5(3) . . ?
C9 C10 C11 129.2(3) . . ?
C10 C11 C14 125.8(4) . . ?
C12 C11 C10 106.7(3) . . ?
C12 C11 C14 127.4(4) . . ?
C11 C12 C13 106.9(3) . . ?
C11 C12 C16 129.3(4) . . ?
C13 C12 C16 123.6(4) . . ?
N2 C13 C12 109.5(3) . . ?
N2 C13 C18 122.0(3) . . ?
C18 C13 C12 128.2(3) . . ?
C11 C14 H14A 108.9 . . ?
C11 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C11 113.3(5) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.1 . . ?
C12 C16 H16B 109.1 . . ?
C12 C16 C17 112.3(4) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18 115.9 . . ?
C19 C18 C13 128.3(3) . . ?
C19 C18 H18 115.9 . . ?
N3 C19 C20 108.8(3) . . ?
C18 C19 N3 124.6(3) . . ?
C18 C19 C20 126.2(3) . . ?
C19 C20 C23 124.1(3) . . ?
C21 C20 C19 108.1(3) . . ?
C21 C20 C23 127.6(3) . . ?
C20 C21 C22 105.5(3) . . ?
C20 C21 C25 126.8(3) . . ?
C22 C21 C25 127.3(3) . . ?
N3 C22 C21 111.7(3) . . ?
N3 C22 C27 121.7(3) . . ?
C27 C22 C21 126.5(3) . . ?
C20 C23 H23A 109.0 . . ?
C20 C23 H23B 109.0 . . ?
C20 C23 C24 113.1(3) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.3 . . ?
C21 C25 H25B 109.3 . . ?
C21 C25 C26 111.8(3) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 120.5(3) . . ?
C38 C27 C22 119.6(3) . . ?
C38 C27 C28 119.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 135.2(3) . . ?
C29 C30 C37 118.9(3) . . ?
C37 C30 C31 106.0(3) . . ?
C32 C31 C30 134.9(3) . . ?
C32 C31 C36 118.2(3) . . ?
C36 C31 C30 106.8(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C39 121.4(3) . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 C39 119.6(3) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 H35 120.6 . . ?
N4 C36 C31 109.0(3) . . ?
N4 C36 C35 128.6(3) . . ?
C35 C36 C31 122.4(3) . . ?
N4 C37 C30 109.3(3) . . ?
C38 C37 N4 128.9(3) . . ?
C38 C37 C30 121.8(3) . . ?
C27 C38 H38 120.8 . . ?
C37 C38 C27 118.4(3) . . ?
C37 C38 H38 120.8 . . ?
N5 C39 C34 122.1(3) . . ?
N5 C39 C40 110.8(3) . . ?
C34 C39 C40 127.1(3) . . ?
C39 C40 C43 127.5(4) . . ?
C41 C40 C39 106.3(3) . . ?
C41 C40 C43 125.9(3) . . ?
C40 C41 C42 107.6(3) . . ?
C40 C41 C45 128.1(4) . . ?
C42 C41 C45 124.2(4) . . ?
N5 C42 C41 109.1(3) . . ?
C47 C42 N5 126.3(3) . . ?
C47 C42 C41 124.6(3) . . ?
C40 C43 H43A 108.4 . . ?
C40 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 C40 115.4(4) . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 108.9 . . ?
C41 C45 H45B 108.9 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C41 113.2(4) . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47 115.4 . . ?
C42 C47 C48 129.2(3) . . ?
C48 C47 H47 115.4 . . ?
N6 C48 C47 121.7(3) . . ?
N6 C48 C49 110.2(3) . . ?
C47 C48 C49 128.1(3) . . ?
C48 C49 C52 124.4(3) . . ?
C50 C49 C48 106.4(3) . . ?
C50 C49 C52 129.1(3) . . ?
C49 C50 C51 106.2(3) . . ?
C49 C50 C54 127.9(3) . . ?
C51 C50 C54 125.9(3) . . ?
N6 C51 C50 110.3(3) . . ?
N6 C51 C56 120.8(3) . . ?
C56 C51 C50 128.6(3) . . ?
C49 C52 H52A 108.9 . . ?
C49 C52 H52B 108.9 . . ?
C49 C52 C53 113.1(3) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 108.8 . . ?
C50 C54 H54B 108.8 . . ?
C50 C54 C55 113.7(3) . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56 115.8 . . ?
C57 C56 C51 128.3(3) . . ?
C57 C56 H56 115.8 . . ?
N7 C57 C58 108.4(3) . . ?
C56 C57 N7 125.9(3) . . ?
C56 C57 C58 125.6(3) . . ?
C57 C58 C61 124.9(3) . . ?
C59 C58 C57 107.2(3) . . ?
C59 C58 C61 127.8(4) . . ?
C58 C59 C60 106.1(3) . . ?
C58 C59 C63 125.4(3) . . ?
C60 C59 C63 128.1(3) . . ?
N7 C60 C59 111.7(3) . . ?
N7 C60 C65 121.5(3) . . ?
C59 C60 C65 126.8(3) . . ?
C58 C61 H61A 109.1 . . ?
C58 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 C58 112.6(4) . . ?
C62 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.0 . . ?
C59 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 C59 112.9(4) . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C60 120.3(3) . . ?
C76 C65 C60 119.8(3) . . ?
C76 C65 C66 119.8(3) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.5(3) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.5(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 C69 134.8(3) . . ?
C67 C68 C75 118.7(3) . . ?
C75 C68 C69 106.5(3) . . ?
C70 C69 C68 134.8(3) . . ?
C70 C69 C74 118.5(3) . . ?
C74 C69 C68 106.7(3) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.8(3) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.6(3) . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C1 120.5(3) . . ?
C73 C72 C1 119.5(3) . . ?
C73 C72 C71 120.0(3) . . ?
C72 C73 H73 120.9 . . ?
C72 C73 C74 118.2(3) . . ?
C74 C73 H73 120.9 . . ?
N8 C74 C69 109.3(3) . . ?
N8 C74 C73 128.6(3) . . ?
C73 C74 C69 122.0(3) . . ?
N8 C75 C68 109.1(3) . . ?
C76 C75 N8 128.7(3) . . ?
C76 C75 C68 122.2(3) . . ?
C65 C76 H76 120.9 . . ?
C75 C76 C65 118.2(3) . . ?
C75 C76 H76 120.9 . . ?
Cl3 C77 Cl4 110.6(4) . . ?
Cl3 C77 Cl5 111.7(3) . . ?
Cl3 C77 H77 108.0 . . ?
Cl4 C77 H77 108.0 . . ?
Cl5 C77 Cl4 110.5(4) . . ?
Cl5 C77 H77 108.0 . . ?
H2A O2 H2A 96.9 . 2_665 ?
H2A O2 H2A 96.9 . 3_565 ?
H2A O2 H2A 96.9 2_665 3_565 ?
H2A O2 H2B 118.9 3_565 3_565 ?
H2A O2 H2B 78.3 2_665 3_565 ?
H2A O2 H2B 27.5 . 3_565 ?
H2A O2 H2B 118.9 2_665 2_665 ?
H2A O2 H2B 118.9 . . ?
H2A O2 H2B 27.5 3_565 2_665 ?
H2A O2 H2B 78.3 . 2_665 ?
H2B O2 H2A 78.3 . 3_565 ?
H2B O2 H2A 27.5 . 2_665 ?
H2B O2 H2B 105.0 . 3_565 ?
H2B O2 H2B 105.0 . 2_665 ?
H2B O2 H2B 105.0 2_665 3_565 ?
H3A O3 H3A 100.3 2_665 3_565 ?
H3A O3 H3A 100.3 . 2_665 ?
H3A O3 H3A 100.3 . 3_565 ?
H3A O3 H3B 119.3 . . ?
H3A O3 H3B 55.7 . 3_565 ?
H3A O3 H3B 55.7 3_565 2_665 ?
H3A O3 H3B 47.1 . 2_665 ?
H3A O3 H3B 47.1 2_665 3_565 ?
H3A O3 H3B 119.3 3_565 3_565 ?
H3A O3 H3B 119.3 2_665 2_665 ?
H3B O3 H3A 55.7 . 2_665 ?
H3B O3 H3A 47.1 . 3_565 ?
H3B O3 H3B 93.2 . 2_665 ?
H3B O3 H3B 93.2 . 3_565 ?
H3B O3 H3B 93.2 2_665 3_565 ?

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
N4 H4 Cl2 0.88 2.48 3.271(3) 150.7 . yes
N8 H8 Cl2 0.88 2.50 3.278(3) 147.7 3_565 yes
O2 H2A Cl2 0.85 2.57 3.391(4) 161.8 . yes
O2 H2B Cl2 0.85 2.58 3.391(4) 160.7 2_665 yes
O3 H3A Cl2 0.85 2.56 3.341(5) 153.6 2_665 yes
O3 H3B Cl2 0.85 2.62 3.341(5) 143.8 . yes

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
Co1 N1 C1 C2 -175.6(2) . . . . ?
Co1 N1 C1 C72 1.7(5) . . . . ?
Co1 N1 C4 C3 175.5(2) . . . . ?
Co1 N1 C4 C9 -1.6(5) . . . . ?
Co1 N2 C10 C9 10.3(5) . . . . ?
Co1 N2 C10 C11 -172.5(3) . . . . ?
Co1 N2 C13 C12 172.7(3) . . . . ?
Co1 N2 C13 C18 -12.3(5) . . . . ?
Co1 N3 C19 C18 25.2(4) . . . . ?
Co1 N3 C19 C20 -160.9(2) . . . . ?
Co1 N3 C22 C21 158.6(2) . . . . ?
Co1 N3 C22 C27 -23.2(5) . . . . ?
Co2 N5 C39 C34 3.2(5) 2_665 . . . ?
Co2 N5 C39 C40 -174.3(3) 2_665 . . . ?
Co2 N5 C42 C41 175.9(2) 2_665 . . . ?
Co2 N5 C42 C47 -1.3(5) 2_665 . . . ?
Co2 N6 C48 C47 11.7(5) 2_665 . . . ?
Co2 N6 C48 C49 -170.6(2) 2_665 . . . ?
Co2 N6 C51 C50 170.1(2) 2_665 . . . ?
Co2 N6 C51 C56 -14.7(5) 2_665 . . . ?
Co2 N7 C57 C56 25.8(5) 2_665 . . . ?
Co2 N7 C57 C58 -157.8(2) 2_665 . . . ?
Co2 N7 C60 C59 154.1(3) 2_665 . . . ?
Co2 N7 C60 C65 -27.0(5) 2_665 . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
N1 C1 C2 C5 174.4(3) . . . . ?
N1 C1 C72 C71 148.0(3) . . . . ?
N1 C1 C72 C73 -32.1(5) . . . . ?
N1 C4 C9 C10 -3.2(6) . . . . ?
N2 C10 C11 C12 -0.3(5) . . . . ?
N2 C10 C11 C14 -178.7(4) . . . . ?
N2 C13 C18 C19 -12.1(6) . . . . ?
N3 C19 C20 C21 -2.4(4) . . . . ?
N3 C19 C20 C23 -177.4(3) . . . . ?
N3 C22 C27 C28 -37.9(5) . . . . ?
N3 C22 C27 C38 143.3(3) . . . . ?
N4 C37 C38 C27 -178.8(3) . . . . ?
N5 C39 C40 C41 -0.4(4) . . . . ?
N5 C39 C40 C43 173.6(4) . . . . ?
N5 C42 C47 C48 -2.9(6) . . . . ?
N6 C48 C49 C50 0.6(4) . . . . ?
N6 C48 C49 C52 -176.4(3) . . . . ?
N6 C51 C56 C57 -8.6(6) . . . . ?
N7 C57 C58 C59 -1.0(4) . . . . ?
N7 C57 C58 C61 -178.4(4) . . . . ?
N7 C60 C65 C66 -33.2(5) . . . . ?
N7 C60 C65 C76 147.0(3) . . . . ?
N8 C75 C76 C65 -177.8(3) . . . . ?
C1 N1 C4 C3 -0.5(4) . . . . ?
C1 N1 C4 C9 -177.6(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C3 C7 -178.8(4) . . . . ?
C1 C2 C5 C6 104.3(4) . . . . ?
C1 C72 C73 C74 180.0(3) . . . . ?
C2 C1 C72 C71 -35.1(5) . . . . ?
C2 C1 C72 C73 144.8(3) . . . . ?
C2 C3 C4 N1 1.0(4) . . . . ?
C2 C3 C4 C9 178.2(3) . . . . ?
C2 C3 C7 C8 96.9(5) . . . . ?
C3 C2 C5 C6 -83.5(5) . . . . ?
C3 C4 C9 C10 -179.8(4) . . . . ?
C4 N1 C1 C2 -0.3(4) . . . . ?
C4 N1 C1 C72 177.1(3) . . . . ?
C4 C3 C7 C8 -80.4(5) . . . . ?
C4 C9 C10 N2 -1.2(6) . . . . ?
C4 C9 C10 C11 -177.9(4) . . . . ?
C5 C2 C3 C4 -174.7(3) . . . . ?
C5 C2 C3 C7 7.6(6) . . . . ?
C7 C3 C4 N1 178.8(3) . . . . ?
C7 C3 C4 C9 -4.1(6) . . . . ?
C9 C10 C11 C12 176.7(4) . . . . ?
C9 C10 C11 C14 -1.8(7) . . . . ?
C10 N2 C13 C12 -0.6(4) . . . . ?
C10 N2 C13 C18 174.4(3) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C11 C12 C16 -175.3(4) . . . . ?
C10 C11 C14 C15 97.3(7) . . . . ?
C11 C12 C13 N2 0.4(5) . . . . ?
C11 C12 C13 C18 -174.2(4) . . . . ?
C11 C12 C16 C17 102.8(6) . . . . ?
C12 C11 C14 C15 -80.8(8) . . . . ?
C12 C13 C18 C19 161.9(4) . . . . ?
C13 N2 C10 C9 -176.7(3) . . . . ?
C13 N2 C10 C11 0.5(4) . . . . ?
C13 C12 C16 C17 -71.6(6) . . . . ?
C13 C18 C19 N3 3.8(6) . . . . ?
C13 C18 C19 C20 -169.1(4) . . . . ?
C14 C11 C12 C13 178.3(4) . . . . ?
C14 C11 C12 C16 3.2(8) . . . . ?
C16 C12 C13 N2 175.9(4) . . . . ?
C16 C12 C13 C18 1.3(7) . . . . ?
C18 C19 C20 C21 171.4(3) . . . . ?
C18 C19 C20 C23 -3.5(6) . . . . ?
C19 N3 C22 C21 1.6(4) . . . . ?
C19 N3 C22 C27 179.7(3) . . . . ?
C19 C20 C21 C22 3.2(4) . . . . ?
C19 C20 C21 C25 -169.2(3) . . . . ?
C19 C20 C23 C24 86.7(5) . . . . ?
C20 C21 C22 N3 -3.1(4) . . . . ?
C20 C21 C22 C27 178.9(3) . . . . ?
C20 C21 C25 C26 103.1(4) . . . . ?
C21 C20 C23 C24 -87.2(5) . . . . ?
C21 C22 C27 C28 139.9(3) . . . . ?
C21 C22 C27 C38 -38.9(5) . . . . ?
C22 N3 C19 C18 -173.5(3) . . . . ?
C22 N3 C19 C20 0.4(4) . . . . ?
C22 C21 C25 C26 -67.7(5) . . . . ?
C22 C27 C28 C29 -178.2(3) . . . . ?
C22 C27 C38 C37 178.4(3) . . . . ?
C23 C20 C21 C22 177.9(3) . . . . ?
C23 C20 C21 C25 5.5(6) . . . . ?
C25 C21 C22 N3 169.3(3) . . . . ?
C25 C21 C22 C27 -8.7(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C27 C38 C37 -0.5(5) . . . . ?
C28 C29 C30 C31 179.2(4) . . . . ?
C28 C29 C30 C37 -1.8(5) . . . . ?
C29 C30 C31 C32 -0.9(7) . . . . ?
C29 C30 C31 C36 179.5(4) . . . . ?
C29 C30 C37 N4 -179.7(3) . . . . ?
C29 C30 C37 C38 2.0(5) . . . . ?
C30 C31 C32 C33 -179.0(4) . . . . ?
C30 C31 C36 N4 -0.3(4) . . . . ?
C30 C31 C36 C35 177.9(3) . . . . ?
C30 C37 C38 C27 -0.8(5) . . . . ?
C31 C30 C37 N4 -0.4(4) . . . . ?
C31 C30 C37 C38 -178.8(3) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C32 C31 C36 N4 -180.0(3) . . . . ?
C32 C31 C36 C35 -1.8(5) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C32 C33 C34 C39 177.8(4) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C33 C34 C39 N5 148.3(4) . . . . ?
C33 C34 C39 C40 -34.7(6) . . . . ?
C34 C35 C36 N4 179.1(3) . . . . ?
C34 C35 C36 C31 1.2(5) . . . . ?
C34 C39 C40 C41 -177.7(4) . . . . ?
C34 C39 C40 C43 -3.7(7) . . . . ?
C35 C34 C39 N5 -32.4(5) . . . . ?
C35 C34 C39 C40 144.7(4) . . . . ?
C36 N4 C37 C30 0.2(4) . . . . ?
C36 N4 C37 C38 178.5(3) . . . . ?
C36 C31 C32 C33 0.6(5) . . . . ?
C37 N4 C36 C31 0.0(4) . . . . ?
C37 N4 C36 C35 -178.0(3) . . . . ?
C37 C30 C31 C32 -179.9(4) . . . . ?
C37 C30 C31 C36 0.4(4) . . . . ?
C38 C27 C28 C29 0.6(5) . . . . ?
C39 N5 C42 C41 1.3(4) . . . . ?
C39 N5 C42 C47 -176.0(4) . . . . ?
C39 C34 C35 C36 -179.0(3) . . . . ?
C39 C40 C41 C42 1.2(4) . . . . ?
C39 C40 C41 C45 -177.0(4) . . . . ?
C39 C40 C43 C44 107.0(5) . . . . ?
C40 C41 C42 N5 -1.6(4) . . . . ?
C40 C41 C42 C47 175.8(4) . . . . ?
C40 C41 C45 C46 103.3(6) . . . . ?
C41 C40 C43 C44 -80.2(6) . . . . ?
C41 C42 C47 C48 -179.8(4) . . . . ?
C42 N5 C39 C34 176.9(3) . . . . ?
C42 N5 C39 C40 -0.6(4) . . . . ?
C42 C41 C45 C46 -74.5(6) . . . . ?
C42 C47 C48 N6 -2.4(6) . . . . ?
C42 C47 C48 C49 -179.6(4) . . . . ?
C43 C40 C41 C42 -173.0(4) . . . . ?
C43 C40 C41 C45 8.9(7) . . . . ?
C45 C41 C42 N5 176.7(4) . . . . ?
C45 C41 C42 C47 -6.0(7) . . . . ?
C47 C48 C49 C50 178.0(4) . . . . ?
C47 C48 C49 C52 1.0(6) . . . . ?
C48 N6 C51 C50 -1.2(4) . . . . ?
C48 N6 C51 C56 173.9(3) . . . . ?
C48 C49 C50 C51 -1.3(4) . . . . ?
C48 C49 C50 C54 -178.3(3) . . . . ?
C48 C49 C52 C53 78.9(5) . . . . ?
C49 C50 C51 N6 1.6(4) . . . . ?
C49 C50 C51 C56 -173.1(3) . . . . ?
C49 C50 C54 C55 90.4(5) . . . . ?
C50 C49 C52 C53 -97.4(5) . . . . ?
C50 C51 C56 C57 165.6(4) . . . . ?
C51 N6 C48 C47 -177.2(3) . . . . ?
C51 N6 C48 C49 0.4(4) . . . . ?
C51 C50 C54 C55 -86.1(5) . . . . ?
C51 C56 C57 N7 1.1(6) . . . . ?
C51 C56 C57 C58 -174.8(4) . . . . ?
C52 C49 C50 C51 175.5(4) . . . . ?
C52 C49 C50 C54 -1.5(6) . . . . ?
C54 C50 C51 N6 178.7(3) . . . . ?
C54 C50 C51 C56 4.0(6) . . . . ?
C56 C57 C58 C59 175.5(4) . . . . ?
C56 C57 C58 C61 -1.9(6) . . . . ?
C57 N7 C60 C59 0.9(4) . . . . ?
C57 N7 C60 C65 179.8(3) . . . . ?
C57 C58 C59 C60 1.5(4) . . . . ?
C57 C58 C59 C63 -171.0(4) . . . . ?
C57 C58 C61 C62 95.9(5) . . . . ?
C58 C59 C60 N7 -1.6(4) . . . . ?
C58 C59 C60 C65 179.6(3) . . . . ?
C58 C59 C63 C64 105.5(5) . . . . ?
C59 C58 C61 C62 -81.0(6) . . . . ?
C59 C60 C65 C66 145.5(4) . . . . ?
C59 C60 C65 C76 -34.3(5) . . . . ?
C60 N7 C57 C56 -176.4(4) . . . . ?
C60 N7 C57 C58 0.0(4) . . . . ?
C60 C59 C63 C64 -65.3(5) . . . . ?
C60 C65 C66 C67 -178.6(3) . . . . ?
C60 C65 C76 C75 178.5(3) . . . . ?
C61 C58 C59 C60 178.8(4) . . . . ?
C61 C58 C59 C63 6.3(7) . . . . ?
C63 C59 C60 N7 170.6(4) . . . . ?
C63 C59 C60 C65 -8.2(6) . . . . ?
C65 C66 C67 C68 0.1(6) . . . . ?
C66 C65 C76 C75 -1.3(5) . . . . ?
C66 C67 C68 C69 178.4(4) . . . . ?
C66 C67 C68 C75 -1.3(5) . . . . ?
C67 C68 C69 C70 0.3(7) . . . . ?
C67 C68 C69 C74 -179.4(4) . . . . ?
C67 C68 C75 N8 179.5(3) . . . . ?
C67 C68 C75 C76 1.3(5) . . . . ?
C68 C69 C70 C71 -178.9(4) . . . . ?
C68 C69 C74 N8 -0.3(4) . . . . ?
C68 C69 C74 C73 177.8(3) . . . . ?
C68 C75 C76 C65 0.1(5) . . . . ?
C69 C68 C75 N8 -0.3(4) . . . . ?
C69 C68 C75 C76 -178.5(3) . . . . ?
C69 C70 C71 C72 0.7(5) . . . . ?
C70 C69 C74 N8 180.0(3) . . . . ?
C70 C69 C74 C73 -2.0(5) . . . . ?
C70 C71 C72 C1 178.9(3) . . . . ?
C70 C71 C72 C73 -1.0(5) . . . . ?
C71 C72 C73 C74 -0.2(5) . . . . ?
C72 C1 C2 C3 -176.2(3) . . . . ?
C72 C1 C2 C5 -2.7(6) . . . . ?
C72 C73 C74 N8 179.3(3) . . . . ?
C72 C73 C74 C69 1.6(5) . . . . ?
C74 N8 C75 C68 0.1(4) . . . . ?
C74 N8 C75 C76 178.2(3) . . . . ?
C74 C69 C70 C71 0.8(5) . . . . ?
C75 N8 C74 C69 0.1(4) . . . . ?
C75 N8 C74 C73 -177.8(3) . . . . ?
C75 C68 C69 C70 -180.0(4) . . . . ?
C75 C68 C69 C74 0.3(4) . . . . ?
C76 C65 C66 C67 1.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2105487'
loop_
_audit_author_name
_audit_author_address
'weinan zhou'
;ShangHai University
China
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H78 Cl2 N8 Zn2, 2(C H Cl3), 3(C H4 O)'
_chemical_formula_sum            'C81 H92 Cl8 N8 O3 Zn2'
_chemical_formula_weight         1639.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.535(6)
_cell_length_b                   13.861(3)
_cell_length_c                   20.682(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.36(3)
_cell_angle_gamma                90
_cell_volume                     8020(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    69159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28063
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_min         1.846
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13455
_reflns_number_total             17044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         17044
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0931
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1901P)²+4.7169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2829
_refine_ls_wR_factor_ref         0.3013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C81) \\sim Ueq, Uanis(Cl7) \\sim Ueq, Uanis(Cl8) \\sim Ueq, Uanis(Cl6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O1(H1)
3.b Ternary CH refined with riding coordinates:
 C80(H80), C81(H81)
3.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C14(H14A,H14B), C16(H16A,H16B), C23(H23A,H23B),
 C25(H25A,H25B), C43(H43A,H43B), C45(H45A,H45B), C52(H52A,H52B), C54(H54A,H54B),
  C61(H61A,H61B), C63(H63A,H63B)
3.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C9(H9), C18(H18), C28(H28), C29(H29), C32(H32), C33(H33),
 C35(H35), C38(H38), C47(H47), C56(H56), C66(H66), C67(H67), C70(H70), C71(H71),
  C73(H73), C76(H76)
3.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C)
3.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.89360(2) 0.64049(4) 0.97417(2) 0.07108(19) Uani 1 1 d . . . . .
Zn2 Zn 0.62510(2) 0.96219(3) 0.54484(2) 0.06455(18) Uani 1 1 d . . . . .
Cl1 Cl 0.94198(4) 0.74969(9) 0.93531(6) 0.0805(3) Uani 1 1 d . . . . .
Cl2 Cl 0.62503(4) 1.07817(8) 0.62633(6) 0.0734(3) Uani 1 1 d . . . . .
N1 N 0.89358(13) 0.5124(3) 0.92822(19) 0.0706(9) Uani 1 1 d . . . . .
N2 N 0.92841(15) 0.5937(3) 1.0602(2) 0.0793(11) Uani 1 1 d . . . . .
N3 N 0.85399(14) 0.7323(3) 1.01725(18) 0.0744(10) Uani 1 1 d . . . . .
N4 N 0.70198(13) 0.8642(3) 0.78517(17) 0.0655(8) Uani 1 1 d . . . . .
H4 H 0.703792 0.927404 0.782741 0.079 Uiso 1 1 calc R . . . .
N5 N 0.57701(12) 0.8572(2) 0.55065(17) 0.0622(8) Uani 1 1 d . . . . .
N6 N 0.59136(14) 1.0119(3) 0.45875(18) 0.0687(9) Uani 1 1 d . . . . .
N7 N 0.68956(14) 0.9900(3) 0.52312(19) 0.0699(9) Uani 1 1 d . . . . .
N8 N 0.82400(13) 0.7842(3) 0.74577(18) 0.0667(8) Uani 1 1 d . . . . .
H8 H 0.844327 0.826796 0.766821 0.080 Uiso 1 1 calc R . . . .
C1 C 0.87482(17) 0.4809(4) 0.8674(2) 0.0737(11) Uani 1 1 d . . . . .
C2 C 0.89324(19) 0.3870(4) 0.8555(3) 0.0820(13) Uani 1 1 d . . . . .
C3 C 0.9232(2) 0.3618(4) 0.9143(3) 0.0838(14) Uani 1 1 d . . . . .
C4 C 0.92414(17) 0.4382(4) 0.9584(2) 0.0765(12) Uani 1 1 d . . . . .
C5 C 0.8855(2) 0.3326(5) 0.7911(3) 0.102(2) Uani 1 1 d . . . . .
H5A H 0.916907 0.309291 0.783901 0.122 Uiso 1 1 calc R . . . .
H5B H 0.872798 0.377907 0.754939 0.122 Uiso 1 1 calc R . . . .
C6 C 0.8520(3) 0.2474(5) 0.7870(4) 0.122(3) Uani 1 1 d . . . . .
H6A H 0.847573 0.218740 0.742856 0.183 Uiso 1 1 calc GR . . . .
H6B H 0.821019 0.269077 0.795299 0.183 Uiso 1 1 calc GR . . . .
H6C H 0.865580 0.199169 0.820013 0.183 Uiso 1 1 calc GR . . . .
C7 C 0.9507(2) 0.2690(4) 0.9282(3) 0.0935(17) Uani 1 1 d . . . . .
H7A H 0.984075 0.283902 0.949754 0.112 Uiso 1 1 calc R . . . .
H7B H 0.951486 0.235983 0.886010 0.112 Uiso 1 1 calc R . . . .
C8 C 0.9288(3) 0.2009(5) 0.9728(4) 0.116(2) Uani 1 1 d . . . . .
H8A H 0.896661 0.181817 0.950230 0.173 Uiso 1 1 calc GR . . . .
H8B H 0.926886 0.234016 1.014048 0.173 Uiso 1 1 calc GR . . . .
H8C H 0.948898 0.143307 0.982545 0.173 Uiso 1 1 calc GR . . . .
C9 C 0.95194(18) 0.4407(4) 1.0224(3) 0.0806(13) Uani 1 1 d . . . . .
H9 H 0.971941 0.386150 1.034409 0.097 Uiso 1 1 calc R . . . .
C10 C 0.95447(18) 0.5101(4) 1.0699(2) 0.0820(13) Uani 1 1 d . . . . .
C11 C 0.9836(2) 0.5131(6) 1.1360(3) 0.1003(19) Uani 1 1 d . . . . .
C12 C 0.9729(2) 0.5979(6) 1.1637(3) 0.1026(19) Uani 1 1 d . . . . .
C13 C 0.9377(2) 0.6461(5) 1.1154(2) 0.0877(15) Uani 1 1 d . . . . .
C14 C 1.0182(3) 0.4375(7) 1.1665(3) 0.123(3) Uani 1 1 d . . . . .
H14A H 1.031907 0.405494 1.131600 0.148 Uiso 1 1 calc R . . . .
H14B H 1.044795 0.468431 1.197612 0.148 Uiso 1 1 calc R . . . .
C15 C 0.9962(5) 0.3662(9) 1.2010(5) 0.178(5) Uani 1 1 d . . . . .
H15A H 0.966113 0.345082 1.173248 0.266 Uiso 1 1 calc GR . . . .
H15B H 0.989825 0.394105 1.241973 0.266 Uiso 1 1 calc GR . . . .
H15C H 1.017717 0.310813 1.211502 0.266 Uiso 1 1 calc GR . . . .
C16 C 0.9919(3) 0.6335(7) 1.2324(3) 0.126(3) Uani 1 1 d . . . . .
H16A H 1.022983 0.601990 1.249804 0.152 Uiso 1 1 calc R . . . .
H16B H 0.997445 0.703920 1.231226 0.152 Uiso 1 1 calc R . . . .
C17 C 0.9581(4) 0.6127(9) 1.2773(4) 0.150(4) Uani 1 1 d . . . . .
H17A H 0.928246 0.648247 1.262280 0.226 Uiso 1 1 calc GR . . . .
H17B H 0.972492 0.632911 1.322256 0.226 Uiso 1 1 calc GR . . . .
H17C H 0.951354 0.543368 1.276910 0.226 Uiso 1 1 calc GR . . . .
C18 C 0.91520(19) 0.7349(5) 1.1202(2) 0.0877(15) Uani 1 1 d . . . . .
H18 H 0.927120 0.771511 1.158739 0.105 Uiso 1 1 calc R . . . .
C19 C 0.87777(18) 0.7763(4) 1.0759(2) 0.0765(12) Uani 1 1 d . . . . .
C20 C 0.85543(18) 0.8661(4) 1.0840(2) 0.0738(11) Uani 1 1 d . . . . .
C21 C 0.81690(17) 0.8760(4) 1.0334(2) 0.0736(11) Uani 1 1 d . . . . .
C22 C 0.81756(16) 0.7904(3) 0.9922(2) 0.0691(10) Uani 1 1 d . . . . .
C23 C 0.8731(2) 0.9389(5) 1.1370(2) 0.0855(14) Uani 1 1 d . . . . .
H23A H 0.881471 0.905682 1.180081 0.103 Uiso 1 1 calc R . . . .
H23B H 0.847229 0.985611 1.139464 0.103 Uiso 1 1 calc R . . . .
C24 C 0.9171(2) 0.9936(5) 1.1236(3) 0.0995(18) Uani 1 1 d . . . . .
H24A H 0.908620 1.028144 1.081534 0.149 Uiso 1 1 calc GR . . . .
H24B H 0.942814 0.947602 1.121390 0.149 Uiso 1 1 calc GR . . . .
H24C H 0.927874 1.039892 1.159202 0.149 Uiso 1 1 calc GR . . . .
C25 C 0.7800(2) 0.9534(4) 1.0251(3) 0.0826(13) Uani 1 1 d . . . . .
H25A H 0.773508 0.970216 1.068997 0.099 Uiso 1 1 calc R . . . .
H25B H 0.750054 0.927850 0.998155 0.099 Uiso 1 1 calc R . . . .
C26 C 0.7941(3) 1.0461(4) 0.9922(3) 0.0984(17) Uani 1 1 d . . . . .
H26A H 0.803853 1.029428 0.950717 0.148 Uiso 1 1 calc GR . . . .
H26B H 0.820737 1.077643 1.021799 0.148 Uiso 1 1 calc GR . . . .
H26C H 0.766680 1.089973 0.983191 0.148 Uiso 1 1 calc GR . . . .
C27 C 0.78306(16) 0.7637(3) 0.9325(2) 0.0681(10) Uani 1 1 d . . . . .
C28 C 0.77075(16) 0.6661(3) 0.9197(2) 0.0687(10) Uani 1 1 d . . . . .
H28 H 0.785823 0.618234 0.949569 0.082 Uiso 1 1 calc R . . . .
C29 C 0.73746(16) 0.6379(3) 0.8651(2) 0.0675(10) Uani 1 1 d . . . . .
H29 H 0.729274 0.571870 0.857536 0.081 Uiso 1 1 calc R . . . .
C30 C 0.71605(15) 0.7096(3) 0.8210(2) 0.0634(9) Uani 1 1 d . . . . .
C31 C 0.68035(15) 0.7087(3) 0.7613(2) 0.0629(9) Uani 1 1 d . . . . .
C32 C 0.65458(16) 0.6365(3) 0.7223(2) 0.0665(10) Uani 1 1 d . . . . .
H32 H 0.660074 0.570468 0.733524 0.080 Uiso 1 1 calc R . . . .
C33 C 0.62125(16) 0.6621(3) 0.6675(2) 0.0655(10) Uani 1 1 d . . . . .
H33 H 0.603867 0.612959 0.640967 0.079 Uiso 1 1 calc R . . . .
C34 C 0.61227(15) 0.7599(3) 0.6496(2) 0.0619(9) Uani 1 1 d . . . . .
C35 C 0.63904(15) 0.8322(3) 0.6864(2) 0.0614(9) Uani 1 1 d . . . . .
H35 H 0.634240 0.897999 0.674072 0.074 Uiso 1 1 calc R . . . .
C36 C 0.67266(15) 0.8063(3) 0.7410(2) 0.0628(9) Uani 1 1 d . . . . .
C37 C 0.72833(15) 0.8071(3) 0.8343(2) 0.0638(9) Uani 1 1 d . . . . .
C38 C 0.76177(16) 0.8351(3) 0.8894(2) 0.0669(10) Uani 1 1 d . . . . .
H38 H 0.769812 0.901087 0.897416 0.080 Uiso 1 1 calc R . . . .
C39 C 0.57421(15) 0.7847(3) 0.5935(2) 0.0618(9) Uani 1 1 d . . . . .
C40 C 0.52830(15) 0.7374(3) 0.5785(2) 0.0647(9) Uani 1 1 d . . . . .
C41 C 0.50281(15) 0.7842(3) 0.5240(2) 0.0652(10) Uani 1 1 d . . . . .
C42 C 0.53262(15) 0.8585(3) 0.5068(2) 0.0636(9) Uani 1 1 d . . . . .
C43 C 0.51015(17) 0.6604(3) 0.6177(2) 0.0697(10) Uani 1 1 d . . . . .
H43A H 0.477872 0.678781 0.624181 0.084 Uiso 1 1 calc R . . . .
H43B H 0.531317 0.656789 0.661703 0.084 Uiso 1 1 calc R . . . .
C44 C 0.5074(2) 0.5598(3) 0.5854(3) 0.0801(13) Uani 1 1 d . . . . .
H44A H 0.484219 0.561066 0.543606 0.120 Uiso 1 1 calc GR . . . .
H44B H 0.497284 0.512320 0.615036 0.120 Uiso 1 1 calc GR . . . .
H44C H 0.538917 0.541950 0.577140 0.120 Uiso 1 1 calc GR . . . .
C45 C 0.45301(16) 0.7605(3) 0.4890(2) 0.0730(11) Uani 1 1 d . . . . .
H45A H 0.434410 0.820908 0.479435 0.088 Uiso 1 1 calc R . . . .
H45B H 0.437247 0.720200 0.518005 0.088 Uiso 1 1 calc R . . . .
C46 C 0.45319(19) 0.7062(4) 0.4240(3) 0.0850(14) Uani 1 1 d . . . . .
H46A H 0.464594 0.749311 0.392876 0.128 Uiso 1 1 calc GR . . . .
H46B H 0.420695 0.684578 0.405013 0.128 Uiso 1 1 calc GR . . . .
H46C H 0.474406 0.650092 0.432817 0.128 Uiso 1 1 calc GR . . . .
C47 C 0.51861(16) 0.9200(3) 0.4542(2) 0.0665(10) Uani 1 1 d . . . . .
H47 H 0.486325 0.913898 0.431776 0.080 Uiso 1 1 calc R . . . .
C48 C 0.54603(16) 0.9914(3) 0.4289(2) 0.0668(10) Uani 1 1 d . . . . .
C49 C 0.53234(18) 1.0479(3) 0.3701(2) 0.0723(11) Uani 1 1 d . . . . .
C50 C 0.57134(19) 1.1031(4) 0.3655(2) 0.0784(12) Uani 1 1 d . . . . .
C51 C 0.60869(19) 1.0785(4) 0.4217(2) 0.0790(13) Uani 1 1 d . . . . .
C52 C 0.48503(19) 1.0422(4) 0.3231(2) 0.0774(12) Uani 1 1 d . . . . .
H52A H 0.480252 1.101765 0.296161 0.093 Uiso 1 1 calc R . . . .
H52B H 0.459151 1.038682 0.348595 0.093 Uiso 1 1 calc R . . . .
C53 C 0.4815(3) 0.9541(5) 0.2768(3) 0.1012(19) Uani 1 1 d . . . . .
H53A H 0.450331 0.954238 0.246652 0.152 Uiso 1 1 calc GR . . . .
H53B H 0.484872 0.894726 0.303085 0.152 Uiso 1 1 calc GR . . . .
H53C H 0.506960 0.957221 0.251290 0.152 Uiso 1 1 calc GR . . . .
C54 C 0.5775(2) 1.1733(5) 0.3111(3) 0.0970(17) Uani 1 1 d . . . . .
H54A H 0.546836 1.206829 0.294743 0.116 Uiso 1 1 calc R . . . .
H54B H 0.601583 1.222610 0.329534 0.116 Uiso 1 1 calc R . . . .
C55 C 0.5928(5) 1.1240(9) 0.2558(4) 0.176(5) Uani 1 1 d . . . . .
H55A H 0.590011 1.168320 0.218304 0.264 Uiso 1 1 calc GR . . . .
H55B H 0.572527 1.067464 0.242866 0.264 Uiso 1 1 calc GR . . . .
H55C H 0.626177 1.103367 0.269350 0.264 Uiso 1 1 calc GR . . . .
C56 C 0.6563(2) 1.1109(4) 0.4375(3) 0.0848(14) Uani 1 1 d . . . . .
H56 H 0.664031 1.165840 0.414205 0.102 Uiso 1 1 calc R . . . .
C57 C 0.69319(18) 1.0710(4) 0.4837(3) 0.0786(12) Uani 1 1 d . . . . .
C58 C 0.7423(2) 1.1009(4) 0.4940(3) 0.0841(14) Uani 1 1 d . . . . .
C59 C 0.76793(18) 1.0367(4) 0.5369(3) 0.0753(11) Uani 1 1 d . . . . .
C60 C 0.73391(16) 0.9705(3) 0.5554(2) 0.0670(10) Uani 1 1 d . . . . .
C61 C 0.7611(3) 1.1847(5) 0.4588(3) 0.0966(16) Uani 1 1 d . . . . .
H61A H 0.737821 1.238377 0.453278 0.116 Uiso 1 1 calc R . . . .
H61B H 0.791583 1.208277 0.485651 0.116 Uiso 1 1 calc R . . . .
C62 C 0.7689(3) 1.1533(5) 0.3940(4) 0.116(2) Uani 1 1 d . . . . .
H62A H 0.738599 1.131071 0.367308 0.174 Uiso 1 1 calc GR . . . .
H62B H 0.792152 1.100431 0.399694 0.174 Uiso 1 1 calc GR . . . .
H62C H 0.781164 1.207484 0.371831 0.174 Uiso 1 1 calc GR . . . .
C63 C 0.82162(18) 1.0311(4) 0.5579(3) 0.0794(12) Uani 1 1 d . . . . .
H63A H 0.836110 1.045177 0.519236 0.095 Uiso 1 1 calc R . . . .
H63B H 0.830501 0.964314 0.572226 0.095 Uiso 1 1 calc R . . . .
C64 C 0.8430(2) 1.1001(5) 0.6137(3) 0.0901(15) Uani 1 1 d . . . . .
H64A H 0.834377 1.166644 0.600282 0.135 Uiso 1 1 calc GR . . . .
H64B H 0.877856 1.093545 0.623419 0.135 Uiso 1 1 calc GR . . . .
H64C H 0.830388 1.084450 0.653270 0.135 Uiso 1 1 calc GR . . . .
C65 C 0.74367(15) 0.8849(3) 0.5973(2) 0.0647(9) Uani 1 1 d . . . . .
C66 C 0.71759(15) 0.7989(3) 0.5782(2) 0.0643(9) Uani 1 1 d . . . . .
H66 H 0.692797 0.799077 0.540066 0.077 Uiso 1 1 calc R . . . .
C67 C 0.72773(15) 0.7152(3) 0.6141(2) 0.0640(9) Uani 1 1 d . . . . .
H67 H 0.710372 0.657708 0.600788 0.077 Uiso 1 1 calc R . . . .
C68 C 0.76390(15) 0.7161(3) 0.6704(2) 0.0636(9) Uani 1 1 d . . . . .
C69 C 0.78462(15) 0.6432(3) 0.7174(2) 0.0638(9) Uani 1 1 d . . . . .
C70 C 0.77605(16) 0.5453(3) 0.7236(2) 0.0678(10) Uani 1 1 d . . . . .
H70 H 0.750748 0.514017 0.694436 0.081 Uiso 1 1 calc R . . . .
C71 C 0.80547(17) 0.4942(4) 0.7738(2) 0.0723(11) Uani 1 1 d . . . . .
H71 H 0.800000 0.427162 0.778570 0.087 Uiso 1 1 calc R . . . .
C72 C 0.84332(17) 0.5395(3) 0.8178(2) 0.0704(11) Uani 1 1 d . . . . .
C73 C 0.85102(16) 0.6374(3) 0.8130(2) 0.0679(10) Uani 1 1 d . . . . .
H73 H 0.875741 0.669117 0.842917 0.082 Uiso 1 1 calc R . . . .
C74 C 0.82112(15) 0.6886(3) 0.7623(2) 0.0652(10) Uani 1 1 d . . . . .
C75 C 0.78907(15) 0.8018(3) 0.6898(2) 0.0644(9) Uani 1 1 d . . . . .
C76 C 0.77968(15) 0.8867(3) 0.6534(2) 0.0666(10) Uani 1 1 d . . . . .
H76 H 0.797315 0.943957 0.666529 0.080 Uiso 1 1 calc R . . . .
Cl3 Cl 0.61803(10) 0.8809(2) 0.97551(11) 0.1416(8) Uani 1 1 d . . . . .
Cl4 Cl 0.62708(9) 0.70413(19) 0.90729(10) 0.1390(9) Uani 1 1 d . . . . .
Cl5 Cl 0.56916(9) 0.85430(18) 0.83945(11) 0.1378(8) Uani 1 1 d . . . . .
C80 C 0.5984(6) 0.8038(7) 0.9131(7) 0.236(8) Uani 1 1 d . . . . .
H80 H 0.570087 0.776830 0.928820 0.283 Uiso 1 1 calc R . . . .
Cl6 Cl 0.67050(12) 1.0953(4) 0.0827(4) 0.354(4) Uani 1 1 d . U . . .
Cl7 Cl 0.69147(16) 1.1755(2) 0.2060(3) 0.226(2) Uani 1 1 d . U . . .
Cl8 Cl 0.75430(15) 1.2073(2) 0.12037(15) 0.1805(13) Uani 1 1 d . U . . .
C81 C 0.6936(4) 1.2012(9) 0.1211(6) 0.166(4) Uani 1 1 d . U . . .
H81 H 0.675432 1.260303 0.103444 0.199 Uiso 1 1 calc R . . . .
O1 O 0.6748(3) 1.1656(5) 0.8655(4) 0.159(2) Uani 1 1 d . . . . .
H1 H 0.694412 1.141043 0.846347 0.238 Uiso 1 1 d R . . . .
O2 O 0.69986(15) 1.0687(3) 0.7601(2) 0.0954(11) Uani 1 1 d . . . . .
H2 H 0.680662 1.071502 0.723702 0.143 Uiso 1 1 calc GR . . . .
C77 C 0.6491(5) 1.0907(10) 0.8940(7) 0.181(5) Uani 1 1 d . . . . .
H77A H 0.619642 1.074262 0.862780 0.271 Uiso 1 1 calc GR . . . .
H77B H 0.641071 1.114414 0.935107 0.271 Uiso 1 1 calc GR . . . .
H77C H 0.669266 1.033180 0.903159 0.271 Uiso 1 1 calc GR . . . .
C78 C 0.7454(3) 1.0901(8) 0.7510(6) 0.161(4) Uani 1 1 d . . . . .
H78A H 0.745436 1.094363 0.703704 0.241 Uiso 1 1 calc GR . . . .
H78B H 0.767522 1.039253 0.770785 0.241 Uiso 1 1 calc GR . . . .
H78C H 0.755669 1.152002 0.772086 0.241 Uiso 1 1 calc GR . . . .
O3 O 0.86858(17) 0.8972(3) 0.8570(2) 0.1043(13) Uani 1 1 d . . . . .
H3 H 0.881382 0.854149 0.883165 0.157 Uiso 1 1 calc GR . . . .
C79 C 0.8833(3) 0.9870(6) 0.8824(5) 0.132(3) Uani 1 1 d . . . . .
H79A H 0.912300 1.006139 0.867029 0.198 Uiso 1 1 calc GR . . . .
H79B H 0.890018 0.983975 0.930676 0.198 Uiso 1 1 calc GR . . . .
H79C H 0.857980 1.034338 0.867474 0.198 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.2978(15) . ?
Zn1 N1 2.013(4) . ?
Zn1 N2 1.968(4) . ?
Zn1 N3 2.022(4) . ?
Zn2 Cl2 2.3295(13) . ?
Zn2 N5 2.019(4) . ?
Zn2 N6 1.974(3) . ?
Zn2 N7 2.015(4) . ?
N1 C1 1.339(6) . ?
N1 C4 1.413(6) . ?
N2 C10 1.371(7) . ?
N2 C13 1.335(7) . ?
N3 C19 1.407(6) . ?
N3 C22 1.336(6) . ?
N4 H4 0.8800 . ?
N4 C36 1.370(5) . ?
N4 C37 1.386(5) . ?
N5 C39 1.353(5) . ?
N5 C42 1.406(5) . ?
N6 C48 1.349(6) . ?
N6 C51 1.355(6) . ?
N7 C57 1.404(6) . ?
N7 C60 1.337(5) . ?
N8 H8 0.8800 . ?
N8 C74 1.376(6) . ?
N8 C75 1.392(5) . ?
C1 C2 1.443(7) . ?
C1 C72 1.469(6) . ?
C2 C3 1.387(6) . ?
C2 C5 1.507(8) . ?
C3 C4 1.394(8) . ?
C3 C7 1.505(7) . ?
C4 C9 1.402(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.536(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.367(8) . ?
C10 C11 1.455(7) . ?
C11 C12 1.370(10) . ?
C11 C14 1.492(9) . ?
C12 C13 1.435(7) . ?
C12 C16 1.500(8) . ?
C13 C18 1.401(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.434(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.494(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 C20 1.424(8) . ?
C20 C21 1.368(6) . ?
C20 C23 1.501(7) . ?
C21 C22 1.464(7) . ?
C21 C25 1.488(7) . ?
C22 C27 1.467(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.538(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.544(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.409(7) . ?
C27 C38 1.388(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(6) . ?
C30 C31 1.437(5) . ?
C30 C37 1.410(6) . ?
C31 C32 1.400(6) . ?
C31 C36 1.421(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.416(6) . ?
C34 C35 1.391(6) . ?
C34 C39 1.466(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(5) . ?
C37 C38 1.390(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.443(6) . ?
C40 C41 1.377(6) . ?
C40 C43 1.493(6) . ?
C41 C42 1.425(6) . ?
C41 C45 1.498(6) . ?
C42 C47 1.378(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.542(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.542(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.423(7) . ?
C48 C49 1.435(6) . ?
C49 C50 1.369(8) . ?
C49 C52 1.503(6) . ?
C50 C51 1.454(6) . ?
C50 C54 1.523(7) . ?
C51 C56 1.407(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.543(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.472(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.389(7) . ?
C57 C58 1.437(7) . ?
C58 C59 1.363(7) . ?
C58 C61 1.524(8) . ?
C59 C60 1.441(7) . ?
C59 C63 1.510(7) . ?
C60 C65 1.463(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.466(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.530(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.420(6) . ?
C65 C76 1.391(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.378(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.396(5) . ?
C68 C69 1.445(6) . ?
C68 C75 1.405(6) . ?
C69 C70 1.390(6) . ?
C69 C74 1.401(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.393(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.415(6) . ?
C72 C73 1.381(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.406(6) . ?
C75 C76 1.394(6) . ?
C76 H76 0.9500 . ?
Cl3 C80 1.684(12) . ?
Cl4 C80 1.623(13) . ?
Cl5 C80 1.734(10) . ?
C80 H80 1.0000 . ?
Cl6 C81 1.736(13) . ?
Cl7 C81 1.803(13) . ?
Cl8 C81 1.737(12) . ?
C81 H81 1.0000 . ?
O1 H1 0.8203 . ?
O1 C77 1.461(13) . ?
O2 H2 0.8400 . ?
O2 C78 1.383(10) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O3 H3 0.8400 . ?
O3 C79 1.383(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

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
N1 Zn1 Cl1 111.10(13) . . ?
N1 Zn1 N3 144.56(17) . . ?
N2 Zn1 Cl1 107.57(14) . . ?
N2 Zn1 N1 95.14(17) . . ?
N2 Zn1 N3 92.03(17) . . ?
N3 Zn1 Cl1 99.55(14) . . ?
N5 Zn2 Cl2 110.90(11) . . ?
N6 Zn2 Cl2 109.99(12) . . ?
N6 Zn2 N5 95.09(15) . . ?
N6 Zn2 N7 92.10(16) . . ?
N7 Zn2 Cl2 99.22(12) . . ?
N7 Zn2 N5 144.28(16) . . ?
C1 N1 Zn1 133.9(3) . . ?
C1 N1 C4 106.0(4) . . ?
C4 N1 Zn1 119.4(3) . . ?
C10 N2 Zn1 125.0(3) . . ?
C13 N2 Zn1 125.0(4) . . ?
C13 N2 C10 108.9(4) . . ?
C19 N3 Zn1 115.9(3) . . ?
C22 N3 Zn1 131.9(3) . . ?
C22 N3 C19 106.3(4) . . ?
C36 N4 H4 125.5 . . ?
C36 N4 C37 109.0(3) . . ?
C37 N4 H4 125.5 . . ?
C39 N5 Zn2 134.7(3) . . ?
C39 N5 C42 105.6(3) . . ?
C42 N5 Zn2 119.3(3) . . ?
C48 N6 Zn2 126.3(3) . . ?
C48 N6 C51 108.0(4) . . ?
C51 N6 Zn2 125.5(3) . . ?
C57 N7 Zn2 117.2(3) . . ?
C60 N7 Zn2 131.8(3) . . ?
C60 N7 C57 106.3(4) . . ?
C74 N8 H8 126.0 . . ?
C74 N8 C75 107.9(3) . . ?
C75 N8 H8 126.0 . . ?
N1 C1 C2 111.3(4) . . ?
N1 C1 C72 123.5(4) . . ?
C2 C1 C72 124.9(4) . . ?
C1 C2 C5 127.4(4) . . ?
C3 C2 C1 105.0(4) . . ?
C3 C2 C5 127.3(5) . . ?
C2 C3 C4 108.2(4) . . ?
C2 C3 C7 126.3(5) . . ?
C4 C3 C7 125.5(4) . . ?
C3 C4 N1 109.5(4) . . ?
C3 C4 C9 124.8(5) . . ?
C9 C4 N1 125.8(5) . . ?
C2 C5 H5A 108.5 . . ?
C2 C5 H5B 108.5 . . ?
C2 C5 C6 114.9(7) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.1 . . ?
C3 C7 H7B 109.1 . . ?
C3 C7 C8 112.4(6) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9 115.3 . . ?
C10 C9 C4 129.4(5) . . ?
C10 C9 H9 115.3 . . ?
N2 C10 C11 107.9(5) . . ?
C9 C10 N2 122.7(4) . . ?
C9 C10 C11 129.4(5) . . ?
C10 C11 C14 125.9(6) . . ?
C12 C11 C10 106.5(5) . . ?
C12 C11 C14 127.6(6) . . ?
C11 C12 C13 106.9(5) . . ?
C11 C12 C16 127.6(6) . . ?
C13 C12 C16 125.4(6) . . ?
N2 C13 C12 109.7(5) . . ?
N2 C13 C18 121.4(5) . . ?
C18 C13 C12 128.9(5) . . ?
C11 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C11 112.1(8) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.3 . . ?
C12 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C12 111.6(8) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18 115.8 . . ?
C19 C18 C13 128.4(5) . . ?
C19 C18 H18 115.8 . . ?
N3 C19 C20 109.2(4) . . ?
C18 C19 N3 124.6(5) . . ?
C18 C19 C20 126.0(5) . . ?
C19 C20 C23 125.5(5) . . ?
C21 C20 C19 108.0(4) . . ?
C21 C20 C23 126.5(5) . . ?
C20 C21 C22 105.3(4) . . ?
C20 C21 C25 127.2(5) . . ?
C22 C21 C25 127.4(4) . . ?
N3 C22 C21 111.2(4) . . ?
N3 C22 C27 121.1(4) . . ?
C21 C22 C27 127.7(4) . . ?
C20 C23 H23A 109.3 . . ?
C20 C23 H23B 109.3 . . ?
C20 C23 C24 111.6(5) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 108.7 . . ?
C21 C25 H25B 108.7 . . ?
C21 C25 C26 114.3(5) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 120.1(4) . . ?
C38 C27 C22 119.8(4) . . ?
C38 C27 C28 120.1(4) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.0(4) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.1(4) . . ?
C30 C29 H29 120.9 . . ?
C29 C30 C31 134.0(4) . . ?
C29 C30 C37 119.5(4) . . ?
C37 C30 C31 106.4(4) . . ?
C32 C31 C30 134.8(4) . . ?
C32 C31 C36 118.5(4) . . ?
C36 C31 C30 106.7(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.5(4) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C39 119.9(4) . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 C39 120.4(4) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 H35 120.7 . . ?
N4 C36 C31 108.8(3) . . ?
N4 C36 C35 129.0(4) . . ?
C35 C36 C31 122.2(4) . . ?
N4 C37 C30 109.0(3) . . ?
N4 C37 C38 128.9(4) . . ?
C38 C37 C30 122.1(4) . . ?
C27 C38 C37 118.1(4) . . ?
C27 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
N5 C39 C34 124.2(4) . . ?
N5 C39 C40 111.4(3) . . ?
C40 C39 C34 124.3(4) . . ?
C39 C40 C43 127.3(4) . . ?
C41 C40 C39 105.8(4) . . ?
C41 C40 C43 126.7(4) . . ?
C40 C41 C42 107.5(4) . . ?
C40 C41 C45 126.2(4) . . ?
C42 C41 C45 126.4(4) . . ?
N5 C42 C41 109.6(3) . . ?
C47 C42 N5 127.0(4) . . ?
C47 C42 C41 123.4(4) . . ?
C40 C43 H43A 108.8 . . ?
C40 C43 H43B 108.8 . . ?
C40 C43 C44 113.9(4) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.4 . . ?
C41 C45 H45B 109.4 . . ?
C41 C45 C46 111.3(4) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47 115.7 . . ?
C42 C47 C48 128.7(4) . . ?
C48 C47 H47 115.7 . . ?
N6 C48 C47 121.7(4) . . ?
N6 C48 C49 110.4(4) . . ?
C47 C48 C49 127.8(4) . . ?
C48 C49 C52 125.4(5) . . ?
C50 C49 C48 106.0(4) . . ?
C50 C49 C52 128.5(4) . . ?
C49 C50 C51 106.9(4) . . ?
C49 C50 C54 128.5(4) . . ?
C51 C50 C54 124.5(5) . . ?
N6 C51 C50 108.7(4) . . ?
N6 C51 C56 121.9(4) . . ?
C56 C51 C50 129.3(5) . . ?
C49 C52 H52A 109.1 . . ?
C49 C52 H52B 109.1 . . ?
C49 C52 C53 112.6(4) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.2 . . ?
C50 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 C50 111.9(6) . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56 116.6 . . ?
C57 C56 C51 126.8(5) . . ?
C57 C56 H56 116.6 . . ?
N7 C57 C58 109.0(4) . . ?
C56 C57 N7 125.8(5) . . ?
C56 C57 C58 125.0(5) . . ?
C57 C58 C61 125.0(5) . . ?
C59 C58 C57 106.9(4) . . ?
C59 C58 C61 128.0(5) . . ?
C58 C59 C60 106.6(4) . . ?
C58 C59 C63 127.2(5) . . ?
C60 C59 C63 126.2(4) . . ?
N7 C60 C59 111.1(4) . . ?
N7 C60 C65 120.7(4) . . ?
C59 C60 C65 127.8(4) . . ?
C58 C61 H61A 109.7 . . ?
C58 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 C58 110.0(6) . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 108.6 . . ?
C59 C63 H63B 108.6 . . ?
C59 C63 C64 114.6(5) . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C60 119.2(4) . . ?
C76 C65 C60 120.2(4) . . ?
C76 C65 C66 120.5(4) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.0(4) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.0(4) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 C69 133.8(4) . . ?
C67 C68 C75 119.9(4) . . ?
C75 C68 C69 106.3(3) . . ?
C70 C69 C68 133.6(4) . . ?
C70 C69 C74 119.9(4) . . ?
C74 C69 C68 106.5(4) . . ?
C69 C70 H70 120.8 . . ?
C69 C70 C71 118.4(4) . . ?
C71 C70 H70 120.8 . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.6(4) . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C1 119.2(4) . . ?
C73 C72 C1 120.7(4) . . ?
C73 C72 C71 120.1(4) . . ?
C72 C73 H73 121.0 . . ?
C72 C73 C74 117.9(4) . . ?
C74 C73 H73 121.0 . . ?
N8 C74 C69 109.9(3) . . ?
N8 C74 C73 127.9(4) . . ?
C69 C74 C73 122.0(4) . . ?
N8 C75 C68 109.4(4) . . ?
N8 C75 C76 128.8(4) . . ?
C76 C75 C68 121.8(4) . . ?
C65 C76 C75 117.9(4) . . ?
C65 C76 H76 121.1 . . ?
C75 C76 H76 121.1 . . ?
Cl3 C80 Cl5 116.6(5) . . ?
Cl3 C80 H80 99.0 . . ?
Cl4 C80 Cl3 120.0(6) . . ?
Cl4 C80 Cl5 116.1(9) . . ?
Cl4 C80 H80 99.0 . . ?
Cl5 C80 H80 99.0 . . ?
Cl6 C81 Cl7 101.3(8) . . ?
Cl6 C81 Cl8 109.1(7) . . ?
Cl6 C81 H81 113.8 . . ?
Cl7 C81 H81 113.8 . . ?
Cl8 C81 Cl7 104.1(7) . . ?
Cl8 C81 H81 113.8 . . ?
C77 O1 H1 110.2 . . ?
C78 O2 H2 109.5 . . ?
O1 C77 H77A 109.5 . . ?
O1 C77 H77B 109.5 . . ?
O1 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O2 C78 H78A 109.5 . . ?
O2 C78 H78B 109.5 . . ?
O2 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 O3 H3 109.5 . . ?
O3 C79 H79A 109.5 . . ?
O3 C79 H79B 109.5 . . ?
O3 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

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
N4 H4 O2 0.88 2.01 2.881(6) 169.0 . yes
N8 H8 O3 0.88 2.10 2.865(6) 145.3 . yes
O1 H1 O2 0.82 2.08 2.771(9) 142.0 . yes
O2 H2 Cl2 0.84 2.31 3.147(4) 177.3 . yes
O3 H3 Cl1 0.84 2.35 3.140(5) 157.2 . yes

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

data_ta_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2105488'
loop_
_audit_author_name
_audit_author_address
'weinan zhou'
;ShangHai University
China
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H78 Cl2 Co2 N8, C H2 Cl2'
_chemical_formula_sum            'C77 H80 Cl4 Co2 N8'
_chemical_formula_weight         1377.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'

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

_cell_length_a                   28.3373(6)
_cell_length_b                   14.5574(3)
_cell_length_c                   20.3283(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.8950(10)
_cell_angle_gamma                90
_cell_volume                     8234.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.62
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.669
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.4468
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.5938.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Cyan
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50287
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        63.857
_diffrn_reflns_theta_max         63.857
_diffrn_reflns_theta_min         3.176
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10626
_reflns_number_total             13406
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1105P)²+3.6181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C14(H14A,H14B), C16(H16A,H16B), C23(H23A,H23B),
 C25(H25A,H25B), C43(H43A,H43B), C45(H45A,H45B), C52(H52A,H52B), C54(H54A,H54B),
  C61(H61A,H61B), C63(H63A,H63B), C77(H77A,H77B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C9(H9), C18(H18), C28(H28), C29(H29), C32(H32), C33(H33),
 C35(H35), C38(H38), C47(H47), C56(H56), C66(H66), C67(H67), C70(H70), C71(H71),
  C73(H73), C76(H76)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.62567(2) 0.05059(4) 0.54288(3) 0.04481(17) Uani 1 1 d . . . . .
Co2 Co 0.89468(2) 0.35249(4) 0.97275(3) 0.04587(17) Uani 1 1 d . . . . .
Cl1 Cl 0.62763(3) -0.06314(5) 0.62359(4) 0.0474(2) Uani 1 1 d . . . . .
Cl2 Cl 0.94534(3) 0.25998(6) 0.92694(4) 0.0494(2) Uani 1 1 d . . . . .
N1 N 0.57522(10) 0.14699(19) 0.54980(14) 0.0442(7) Uani 1 1 d . . . . .
N2 N 0.59239(10) 0.0070(2) 0.45396(15) 0.0511(7) Uani 1 1 d . . . . .
N3 N 0.69063(10) 0.0310(2) 0.51845(16) 0.0503(7) Uani 1 1 d . . . . .
N4 N 0.70368(10) 0.13729(19) 0.78223(14) 0.0455(7) Uani 1 1 d . . . . .
H4 H 0.706004 0.077327 0.778380 0.055 Uiso 1 1 calc R . . . .
N5 N 0.85792(10) 0.25814(19) 1.01618(14) 0.0462(7) Uani 1 1 d . . . . .
N6 N 0.93114(10) 0.3924(2) 1.06016(15) 0.0511(7) Uani 1 1 d . . . . .
N7 N 0.89202(10) 0.48008(19) 0.93265(15) 0.0472(7) Uani 1 1 d . . . . .
N8 N 0.82531(10) 0.22918(19) 0.74486(15) 0.0478(7) Uani 1 1 d . . . . .
H8 H 0.846523 0.189569 0.765486 0.057 Uiso 1 1 calc R . . . .
C1 C 0.73494(12) 0.0488(2) 0.55388(18) 0.0482(8) Uani 1 1 d . . . . .
C2 C 0.77011(13) -0.0111(3) 0.5346(2) 0.0546(9) Uani 1 1 d . . . . .
C3 C 0.74618(14) -0.0628(3) 0.4826(2) 0.0576(10) Uani 1 1 d . . . . .
C4 C 0.69588(14) -0.0386(3) 0.4730(2) 0.0544(9) Uani 1 1 d . . . . .
C5 C 0.82327(13) -0.0111(3) 0.5613(2) 0.0626(10) Uani 1 1 d . . . . .
H5A H 0.833062 0.051080 0.578261 0.075 Uiso 1 1 calc R . . . .
H5B H 0.840234 -0.024690 0.524092 0.075 Uiso 1 1 calc R . . . .
C6 C 0.83904(18) -0.0801(3) 0.6170(3) 0.0836(14) Uani 1 1 d . . . . .
H6A H 0.832142 -0.142441 0.599681 0.125 Uiso 1 1 calc GR . . . .
H6B H 0.821548 -0.068753 0.653482 0.125 Uiso 1 1 calc GR . . . .
H6C H 0.873628 -0.073661 0.633994 0.125 Uiso 1 1 calc GR . . . .
C7 C 0.76738(17) -0.1298(3) 0.4396(2) 0.0684(11) Uani 1 1 d . . . . .
H7A H 0.750053 -0.123987 0.392662 0.082 Uiso 1 1 calc R . . . .
H7B H 0.801415 -0.113331 0.440640 0.082 Uiso 1 1 calc R . . . .
C8 C 0.7649(3) -0.2260(4) 0.4610(3) 0.0992(17) Uani 1 1 d . . . . .
H8A H 0.776202 -0.266470 0.428649 0.149 Uiso 1 1 calc GR . . . .
H8B H 0.731651 -0.241540 0.463384 0.149 Uiso 1 1 calc GR . . . .
H8C H 0.785339 -0.234111 0.505247 0.149 Uiso 1 1 calc GR . . . .
C9 C 0.65958(14) -0.0752(3) 0.4265(2) 0.0585(10) Uani 1 1 d . . . . .
H9 H 0.668796 -0.121723 0.398644 0.070 Uiso 1 1 calc R . . . .
C10 C 0.61055(14) -0.0530(3) 0.4144(2) 0.0566(9) Uani 1 1 d . . . . .
C11 C 0.57285(15) -0.0819(3) 0.3602(2) 0.0597(10) Uani 1 1 d . . . . .
C12 C 0.53228(14) -0.0361(3) 0.36761(19) 0.0547(9) Uani 1 1 d . . . . .
C13 C 0.54536(12) 0.0195(3) 0.42699(18) 0.0487(8) Uani 1 1 d . . . . .
C14 C 0.57924(18) -0.1464(4) 0.3046(2) 0.0798(14) Uani 1 1 d . . . . .
H14A H 0.603611 -0.193120 0.322850 0.096 Uiso 1 1 calc R . . . .
H14B H 0.548515 -0.178876 0.288584 0.096 Uiso 1 1 calc R . . . .
C15 C 0.5943(4) -0.1005(6) 0.2469(4) 0.167(4) Uani 1 1 d . . . . .
H15A H 0.598716 -0.146663 0.213506 0.250 Uiso 1 1 calc GR . . . .
H15B H 0.624605 -0.067856 0.262241 0.250 Uiso 1 1 calc GR . . . .
H15C H 0.569473 -0.056654 0.226789 0.250 Uiso 1 1 calc GR . . . .
C16 C 0.48341(15) -0.0392(3) 0.3236(2) 0.0630(11) Uani 1 1 d . . . . .
H16A H 0.458702 -0.037673 0.352089 0.076 Uiso 1 1 calc R . . . .
H16B H 0.479859 -0.097962 0.298601 0.076 Uiso 1 1 calc R . . . .
C17 C 0.4745(2) 0.0398(5) 0.2739(3) 0.103(2) Uani 1 1 d . . . . .
H17A H 0.441695 0.035802 0.247949 0.155 Uiso 1 1 calc GR . . . .
H17B H 0.497472 0.036352 0.243464 0.155 Uiso 1 1 calc GR . . . .
H17C H 0.478609 0.098310 0.298178 0.155 Uiso 1 1 calc GR . . . .
C18 C 0.51666(13) 0.0833(2) 0.45342(18) 0.0490(8) Uani 1 1 d . . . . .
H18 H 0.483925 0.086319 0.431683 0.059 Uiso 1 1 calc R . . . .
C19 C 0.52999(12) 0.1421(2) 0.50683(17) 0.0455(8) Uani 1 1 d . . . . .
C20 C 0.49912(12) 0.2115(2) 0.52656(18) 0.0477(8) Uani 1 1 d . . . . .
C21 C 0.52502(12) 0.2580(2) 0.57911(18) 0.0464(8) Uani 1 1 d . . . . .
C22 C 0.57212(12) 0.2161(2) 0.59301(17) 0.0433(8) Uani 1 1 d . . . . .
C23 C 0.44775(13) 0.2284(3) 0.4924(2) 0.0600(10) Uani 1 1 d . . . . .
H23A H 0.431046 0.263065 0.523118 0.072 Uiso 1 1 calc R . . . .
H23B H 0.431173 0.168635 0.482832 0.072 Uiso 1 1 calc R . . . .
C24 C 0.44433(17) 0.2821(4) 0.4269(2) 0.0790(13) Uani 1 1 d . . . . .
H24A H 0.460856 0.248117 0.396357 0.118 Uiso 1 1 calc GR . . . .
H24B H 0.459482 0.342436 0.436392 0.118 Uiso 1 1 calc GR . . . .
H24C H 0.410473 0.290295 0.406079 0.118 Uiso 1 1 calc GR . . . .
C25 C 0.50634(14) 0.3335(3) 0.6181(2) 0.0573(10) Uani 1 1 d . . . . .
H25A H 0.526872 0.337014 0.663183 0.069 Uiso 1 1 calc R . . . .
H25B H 0.473454 0.317281 0.623911 0.069 Uiso 1 1 calc R . . . .
C26 C 0.50502(18) 0.4275(3) 0.5852(2) 0.0758(13) Uani 1 1 d . . . . .
H26A H 0.481454 0.427080 0.543201 0.114 Uiso 1 1 calc GR . . . .
H26B H 0.536865 0.442141 0.575912 0.114 Uiso 1 1 calc GR . . . .
H26C H 0.495877 0.473929 0.615427 0.114 Uiso 1 1 calc GR . . . .
C27 C 0.61089(11) 0.2392(2) 0.64906(17) 0.0430(7) Uani 1 1 d . . . . .
C28 C 0.61868(13) 0.3306(2) 0.67008(19) 0.0502(9) Uani 1 1 d . . . . .
H28 H 0.600157 0.377852 0.645251 0.060 Uiso 1 1 calc R . . . .
C29 C 0.65235(13) 0.3540(2) 0.72557(18) 0.0480(8) Uani 1 1 d . . . . .
H29 H 0.656841 0.416371 0.739009 0.058 Uiso 1 1 calc R . . . .
C30 C 0.67976(11) 0.2850(2) 0.76178(17) 0.0432(7) Uani 1 1 d . . . . .
C31 C 0.71617(11) 0.2828(2) 0.82206(17) 0.0416(7) Uani 1 1 d . . . . .
C32 C 0.73745(12) 0.3495(2) 0.86785(18) 0.0457(8) Uani 1 1 d . . . . .
H32 H 0.728185 0.412194 0.862218 0.055 Uiso 1 1 calc R . . . .
C33 C 0.77213(12) 0.3223(2) 0.92126(18) 0.0459(8) Uani 1 1 d . . . . .
H33 H 0.787331 0.367311 0.951923 0.055 Uiso 1 1 calc R . . . .
C34 C 0.78561(11) 0.2301(2) 0.93165(17) 0.0439(8) Uani 1 1 d . . . . .
C35 C 0.76449(12) 0.1626(2) 0.88667(17) 0.0447(8) Uani 1 1 d . . . . .
H35 H 0.773293 0.099769 0.893119 0.054 Uiso 1 1 calc R . . . .
C36 C 0.73037(11) 0.1904(2) 0.83249(17) 0.0421(7) Uani 1 1 d . . . . .
C37 C 0.67276(11) 0.1936(2) 0.73899(17) 0.0419(7) Uani 1 1 d . . . . .
C38 C 0.63879(11) 0.1694(2) 0.68388(17) 0.0428(7) Uani 1 1 d . . . . .
H38 H 0.634494 0.107131 0.670007 0.051 Uiso 1 1 calc R . . . .
C39 C 0.82085(12) 0.2035(2) 0.99145(17) 0.0440(8) Uani 1 1 d . . . . .
C40 C 0.82011(12) 0.1224(2) 1.03188(18) 0.0465(8) Uani 1 1 d . . . . .
C41 C 0.85913(13) 0.1292(2) 1.08288(18) 0.0487(8) Uani 1 1 d . . . . .
C42 C 0.88242(12) 0.2147(2) 1.07433(18) 0.0488(8) Uani 1 1 d . . . . .
C43 C 0.78198(14) 0.0495(2) 1.0244(2) 0.0540(9) Uani 1 1 d . . . . .
H43A H 0.752411 0.074085 0.995999 0.065 Uiso 1 1 calc R . . . .
H43B H 0.774528 0.036362 1.069090 0.065 Uiso 1 1 calc R . . . .
C44 C 0.79491(17) -0.0399(3) 0.9941(2) 0.0678(11) Uani 1 1 d . . . . .
H44A H 0.800213 -0.028661 0.948530 0.102 Uiso 1 1 calc GR . . . .
H44B H 0.768594 -0.083947 0.992704 0.102 Uiso 1 1 calc GR . . . .
H44C H 0.824286 -0.064880 1.021498 0.102 Uiso 1 1 calc GR . . . .
C45 C 0.87574(15) 0.0613(3) 1.1381(2) 0.0574(9) Uani 1 1 d . . . . .
H45A H 0.848389 0.021743 1.143932 0.069 Uiso 1 1 calc R . . . .
H45B H 0.886761 0.094825 1.180604 0.069 Uiso 1 1 calc R . . . .
C46 C 0.91650(18) 0.0012(3) 1.1233(2) 0.0772(13) Uani 1 1 d . . . . .
H46A H 0.906431 -0.029030 1.079848 0.116 Uiso 1 1 calc GR . . . .
H46B H 0.924467 -0.045499 1.158417 0.116 Uiso 1 1 calc GR . . . .
H46C H 0.944808 0.039363 1.122193 0.116 Uiso 1 1 calc GR . . . .
C47 C 0.92109(13) 0.2513(3) 1.11816(19) 0.0527(9) Uani 1 1 d . . . . .
H47 H 0.934320 0.214201 1.155555 0.063 Uiso 1 1 calc R . . . .
C48 C 0.94322(13) 0.3374(3) 1.11382(19) 0.0533(9) Uani 1 1 d . . . . .
C49 C 0.97958(13) 0.3808(3) 1.16343(19) 0.0546(9) Uani 1 1 d . . . . .
C50 C 0.98793(13) 0.4656(3) 1.1375(2) 0.0561(9) Uani 1 1 d . . . . .
C51 C 0.95706(13) 0.4717(3) 1.07268(19) 0.0533(9) Uani 1 1 d . . . . .
C52 C 1.00106(16) 0.3422(3) 1.2304(2) 0.0676(12) Uani 1 1 d . . . . .
H52A H 1.008800 0.276580 1.225390 0.081 Uiso 1 1 calc R . . . .
H52B H 1.031425 0.374919 1.248214 0.081 Uiso 1 1 calc R . . . .
C53 C 0.9680(2) 0.3509(4) 1.2789(3) 0.0891(15) Uani 1 1 d . . . . .
H53A H 0.938527 0.316074 1.262463 0.134 Uiso 1 1 calc GR . . . .
H53B H 0.959978 0.415754 1.283601 0.134 Uiso 1 1 calc GR . . . .
H53C H 0.983705 0.326590 1.322495 0.134 Uiso 1 1 calc GR . . . .
C54 C 1.02124(15) 0.5396(3) 1.1712(2) 0.0633(11) Uani 1 1 d . . . . .
H54A H 1.048928 0.510402 1.200839 0.076 Uiso 1 1 calc R . . . .
H54B H 1.033776 0.574952 1.136612 0.076 Uiso 1 1 calc R . . . .
C55 C 0.9973(2) 0.6034(4) 1.2112(3) 0.0939(16) Uani 1 1 d . . . . .
H55A H 0.970961 0.634973 1.181735 0.141 Uiso 1 1 calc GR . . . .
H55B H 1.020672 0.648721 1.233176 0.141 Uiso 1 1 calc GR . . . .
H55C H 0.984560 0.568670 1.245289 0.141 Uiso 1 1 calc GR . . . .
C56 C 0.95125(13) 0.5446(2) 1.02776(19) 0.0526(9) Uani 1 1 d . . . . .
H56 H 0.970535 0.597087 1.041482 0.063 Uiso 1 1 calc R . . . .
C57 C 0.92144(12) 0.5513(2) 0.96618(19) 0.0489(8) Uani 1 1 d . . . . .
C58 C 0.91668(13) 0.6307(2) 0.9252(2) 0.0510(9) Uani 1 1 d . . . . .
C59 C 0.88526(13) 0.6098(2) 0.86661(19) 0.0494(8) Uani 1 1 d . . . . .
C60 C 0.87094(12) 0.5158(2) 0.87316(18) 0.0472(8) Uani 1 1 d . . . . .
C61 C 0.94189(14) 0.7202(3) 0.9443(2) 0.0611(10) Uani 1 1 d . . . . .
H61A H 0.940471 0.758295 0.903614 0.073 Uiso 1 1 calc R . . . .
H61B H 0.976138 0.707954 0.963181 0.073 Uiso 1 1 calc R . . . .
C62 C 0.91939(19) 0.7736(3) 0.9958(3) 0.0809(14) Uani 1 1 d . . . . .
H62A H 0.884955 0.782054 0.978608 0.121 Uiso 1 1 calc GR . . . .
H62B H 0.934942 0.833768 1.003785 0.121 Uiso 1 1 calc GR . . . .
H62C H 0.923913 0.739095 1.037937 0.121 Uiso 1 1 calc GR . . . .
C63 C 0.87307(15) 0.6717(3) 0.8061(2) 0.0635(11) Uani 1 1 d . . . . .
H63A H 0.902875 0.702392 0.798960 0.076 Uiso 1 1 calc R . . . .
H63B H 0.861179 0.633328 0.766267 0.076 Uiso 1 1 calc R . . . .
C64 C 0.83599(19) 0.7444(3) 0.8113(3) 0.0799(14) Uani 1 1 d . . . . .
H64A H 0.831138 0.782962 0.771031 0.120 Uiso 1 1 calc GR . . . .
H64B H 0.847159 0.782600 0.850860 0.120 Uiso 1 1 calc GR . . . .
H64C H 0.805571 0.714910 0.815264 0.120 Uiso 1 1 calc GR . . . .
C65 C 0.83993(12) 0.4608(2) 0.82171(18) 0.0463(8) Uani 1 1 d . . . . .
C66 C 0.80059(13) 0.5018(2) 0.77848(18) 0.0491(8) Uani 1 1 d . . . . .
H66 H 0.793370 0.564570 0.784633 0.059 Uiso 1 1 calc R . . . .
C67 C 0.77253(12) 0.4528(2) 0.72767(18) 0.0481(8) Uani 1 1 d . . . . .
H67 H 0.746096 0.481415 0.699353 0.058 Uiso 1 1 calc R . . . .
C68 C 0.78327(12) 0.3612(2) 0.71823(18) 0.0452(8) Uani 1 1 d . . . . .
C69 C 0.76329(12) 0.2914(2) 0.67104(17) 0.0450(8) Uani 1 1 d . . . . .
C70 C 0.72663(12) 0.2896(2) 0.61478(18) 0.0469(8) Uani 1 1 d . . . . .
H70 H 0.708466 0.343453 0.601190 0.056 Uiso 1 1 calc R . . . .
C71 C 0.71687(11) 0.2099(2) 0.57913(18) 0.0469(8) Uani 1 1 d . . . . .
H71 H 0.691490 0.208916 0.541187 0.056 Uiso 1 1 calc R . . . .
C72 C 0.74373(12) 0.1287(2) 0.59749(18) 0.0469(8) Uani 1 1 d . . . . .
C73 C 0.78068(12) 0.1290(2) 0.65436(18) 0.0481(8) Uani 1 1 d . . . . .
H73 H 0.798495 0.074905 0.668423 0.058 Uiso 1 1 calc R . . . .
C74 C 0.79027(11) 0.2103(2) 0.68910(18) 0.0454(8) Uani 1 1 d . . . . .
C75 C 0.82171(12) 0.3194(2) 0.76284(18) 0.0448(8) Uani 1 1 d . . . . .
C76 C 0.85054(12) 0.3687(2) 0.81402(18) 0.0473(8) Uani 1 1 d . . . . .
H76 H 0.876723 0.340096 0.842833 0.057 Uiso 1 1 calc R . . . .
Cl3 Cl 0.04435(10) 0.47580(19) 0.58740(17) 0.1970(14) Uani 1 1 d . . . . .
Cl4 Cl 0.13832(7) 0.51466(12) 0.66781(12) 0.1268(6) Uani 1 1 d . . . . .
C77 C 0.0962(3) 0.5372(5) 0.5916(4) 0.127(3) Uani 1 1 d . . . . .
H77A H 0.088564 0.603563 0.588869 0.152 Uiso 1 1 calc R . . . .
H77B H 0.111163 0.521135 0.552846 0.152 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.3241(10) . ?
Co1 N1 2.027(3) . ?
Co1 N2 1.979(3) . ?
Co1 N3 2.015(3) . ?
Co2 Cl2 2.2906(10) . ?
Co2 N5 2.025(3) . ?
Co2 N6 1.967(3) . ?
Co2 N7 2.024(3) . ?
N1 C19 1.410(4) . ?
N1 C22 1.349(4) . ?
N2 C10 1.353(5) . ?
N2 C13 1.354(4) . ?
N3 C1 1.349(4) . ?
N3 C4 1.398(5) . ?
N4 H4 0.8800 . ?
N4 C36 1.386(4) . ?
N4 C37 1.386(4) . ?
N5 C39 1.338(4) . ?
N5 C42 1.403(4) . ?
N6 C48 1.344(5) . ?
N6 C51 1.367(5) . ?
N7 C57 1.421(4) . ?
N7 C60 1.348(4) . ?
N8 H8 0.8800 . ?
N8 C74 1.386(4) . ?
N8 C75 1.372(4) . ?
C1 C2 1.434(5) . ?
C1 C72 1.454(5) . ?
C2 C3 1.368(6) . ?
C2 C5 1.502(5) . ?
C3 C4 1.445(6) . ?
C3 C7 1.508(6) . ?
C4 C9 1.367(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.473(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.402(6) . ?
C10 C11 1.444(5) . ?
C11 C12 1.362(6) . ?
C11 C14 1.506(6) . ?
C12 C13 1.442(5) . ?
C12 C16 1.501(5) . ?
C13 C18 1.407(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.481(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.521(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C19 C20 1.442(5) . ?
C20 C21 1.358(5) . ?
C20 C23 1.510(5) . ?
C21 C22 1.446(5) . ?
C21 C25 1.507(5) . ?
C22 C27 1.464(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.520(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.403(5) . ?
C27 C38 1.395(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(5) . ?
C30 C31 1.445(5) . ?
C30 C37 1.411(5) . ?
C31 C32 1.400(5) . ?
C31 C36 1.410(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(5) . ?
C34 C35 1.398(5) . ?
C34 C39 1.472(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(5) . ?
C37 C38 1.378(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.441(5) . ?
C40 C41 1.369(5) . ?
C40 C43 1.501(5) . ?
C41 C42 1.435(5) . ?
C41 C45 1.503(5) . ?
C42 C47 1.382(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.513(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.524(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.412(5) . ?
C48 C49 1.444(5) . ?
C49 C50 1.381(6) . ?
C49 C52 1.492(6) . ?
C50 C51 1.440(5) . ?
C50 C54 1.508(5) . ?
C51 C56 1.389(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.488(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.481(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.375(5) . ?
C57 C58 1.416(5) . ?
C58 C59 1.379(5) . ?
C58 C61 1.501(5) . ?
C59 C60 1.440(5) . ?
C59 C63 1.511(5) . ?
C60 C65 1.470(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.537(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.509(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.415(5) . ?
C65 C76 1.389(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(5) . ?
C68 C69 1.437(5) . ?
C68 C75 1.416(5) . ?
C69 C70 1.392(5) . ?
C69 C74 1.417(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.368(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.417(5) . ?
C72 C73 1.405(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.378(5) . ?
C75 C76 1.394(5) . ?
C76 H76 0.9500 . ?
Cl3 C77 1.709(8) . ?
Cl4 C77 1.797(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 Cl1 111.54(9) . . ?
N2 Co1 Cl1 111.10(10) . . ?
N2 Co1 N1 93.72(12) . . ?
N2 Co1 N3 91.68(12) . . ?
N3 Co1 Cl1 99.92(10) . . ?
N3 Co1 N1 143.51(12) . . ?
N5 Co2 Cl2 101.08(9) . . ?
N6 Co2 Cl2 106.16(10) . . ?
N6 Co2 N5 91.83(12) . . ?
N6 Co2 N7 93.79(12) . . ?
N7 Co2 Cl2 110.75(9) . . ?
N7 Co2 N5 144.60(12) . . ?
C19 N1 Co1 119.5(2) . . ?
C22 N1 Co1 134.0(2) . . ?
C22 N1 C19 106.1(3) . . ?
C10 N2 Co1 125.5(2) . . ?
C10 N2 C13 107.6(3) . . ?
C13 N2 Co1 126.1(2) . . ?
C1 N3 Co1 130.0(2) . . ?
C1 N3 C4 106.7(3) . . ?
C4 N3 Co1 118.8(2) . . ?
C36 N4 H4 125.4 . . ?
C37 N4 H4 125.4 . . ?
C37 N4 C36 109.2(3) . . ?
C39 N5 Co2 132.2(2) . . ?
C39 N5 C42 106.1(3) . . ?
C42 N5 Co2 117.4(2) . . ?
C48 N6 Co2 124.5(2) . . ?
C48 N6 C51 107.9(3) . . ?
C51 N6 Co2 126.1(3) . . ?
C57 N7 Co2 120.2(2) . . ?
C60 N7 Co2 133.8(2) . . ?
C60 N7 C57 105.6(3) . . ?
C74 N8 H8 125.4 . . ?
C75 N8 H8 125.4 . . ?
C75 N8 C74 109.3(3) . . ?
N3 C1 C2 111.2(3) . . ?
N3 C1 C72 120.9(3) . . ?
C2 C1 C72 127.3(3) . . ?
C1 C2 C5 127.0(3) . . ?
C3 C2 C1 106.1(3) . . ?
C3 C2 C5 126.6(4) . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 C7 127.6(4) . . ?
C4 C3 C7 124.8(4) . . ?
N3 C4 C3 108.3(3) . . ?
C9 C4 N3 125.4(3) . . ?
C9 C4 C3 126.3(4) . . ?
C2 C5 H5A 108.8 . . ?
C2 C5 H5B 108.8 . . ?
C2 C5 C6 113.9(4) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 108.9 . . ?
C3 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C3 113.4(4) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9 115.8 . . ?
C4 C9 C10 128.5(4) . . ?
C10 C9 H9 115.8 . . ?
N2 C10 C9 121.3(3) . . ?
N2 C10 C11 109.4(3) . . ?
C9 C10 C11 129.2(4) . . ?
C10 C11 C14 125.2(4) . . ?
C12 C11 C10 106.9(3) . . ?
C12 C11 C14 127.7(4) . . ?
C11 C12 C13 106.2(3) . . ?
C11 C12 C16 128.5(4) . . ?
C13 C12 C16 125.4(4) . . ?
N2 C13 C12 109.9(3) . . ?
N2 C13 C18 122.0(3) . . ?
C18 C13 C12 127.9(3) . . ?
C11 C14 H14A 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C11 114.0(5) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.0 . . ?
C12 C16 H16B 109.0 . . ?
C12 C16 C17 113.1(4) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18 115.9 . . ?
C19 C18 C13 128.2(3) . . ?
C19 C18 H18 115.9 . . ?
N1 C19 C20 108.7(3) . . ?
C18 C19 N1 127.0(3) . . ?
C18 C19 C20 124.3(3) . . ?
C19 C20 C23 124.7(3) . . ?
C21 C20 C19 107.6(3) . . ?
C21 C20 C23 127.7(3) . . ?
C20 C21 C22 106.5(3) . . ?
C20 C21 C25 125.9(3) . . ?
C22 C21 C25 127.4(3) . . ?
N1 C22 C21 111.0(3) . . ?
N1 C22 C27 123.1(3) . . ?
C21 C22 C27 125.7(3) . . ?
C20 C23 H23A 109.1 . . ?
C20 C23 H23B 109.1 . . ?
C20 C23 C24 112.3(4) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 108.7 . . ?
C21 C25 H25B 108.7 . . ?
C21 C25 C26 114.0(4) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 120.4(3) . . ?
C38 C27 C22 119.8(3) . . ?
C38 C27 C28 119.7(3) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 121.9(3) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.1(3) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 134.6(3) . . ?
C29 C30 C37 118.5(3) . . ?
C37 C30 C31 106.9(3) . . ?
C32 C31 C30 134.2(3) . . ?
C32 C31 C36 119.2(3) . . ?
C36 C31 C30 106.6(3) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 121.9(3) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C39 120.0(3) . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 C39 119.6(3) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 C34 117.6(3) . . ?
C36 C35 H35 121.2 . . ?
N4 C36 C31 108.7(3) . . ?
C35 C36 N4 128.8(3) . . ?
C35 C36 C31 122.4(3) . . ?
N4 C37 C30 108.5(3) . . ?
C38 C37 N4 128.7(3) . . ?
C38 C37 C30 122.8(3) . . ?
C27 C38 H38 121.0 . . ?
C37 C38 C27 117.9(3) . . ?
C37 C38 H38 121.0 . . ?
N5 C39 C34 121.0(3) . . ?
N5 C39 C40 111.6(3) . . ?
C40 C39 C34 127.3(3) . . ?
C39 C40 C43 127.5(3) . . ?
C41 C40 C39 106.0(3) . . ?
C41 C40 C43 126.2(3) . . ?
C40 C41 C42 107.2(3) . . ?
C40 C41 C45 127.8(3) . . ?
C42 C41 C45 125.1(3) . . ?
N5 C42 C41 109.1(3) . . ?
C47 C42 N5 125.1(3) . . ?
C47 C42 C41 125.7(3) . . ?
C40 C43 H43A 108.5 . . ?
C40 C43 H43B 108.5 . . ?
C40 C43 C44 115.1(3) . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.2 . . ?
C41 C45 H45B 109.2 . . ?
C41 C45 C46 111.8(4) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47 116.2 . . ?
C42 C47 C48 127.6(3) . . ?
C48 C47 H47 116.2 . . ?
N6 C48 C47 122.1(3) . . ?
N6 C48 C49 110.2(3) . . ?
C47 C48 C49 127.7(3) . . ?
C48 C49 C52 125.9(4) . . ?
C50 C49 C48 106.0(3) . . ?
C50 C49 C52 128.0(3) . . ?
C49 C50 C51 106.6(3) . . ?
C49 C50 C54 127.1(4) . . ?
C51 C50 C54 126.3(4) . . ?
N6 C51 C50 109.3(3) . . ?
N6 C51 C56 122.0(3) . . ?
C56 C51 C50 128.6(3) . . ?
C49 C52 H52A 109.2 . . ?
C49 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 C49 111.9(4) . . ?
C53 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.1 . . ?
C50 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C55 C54 C50 112.7(4) . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56 115.5 . . ?
C57 C56 C51 129.0(3) . . ?
C57 C56 H56 115.5 . . ?
C56 C57 N7 126.1(3) . . ?
C56 C57 C58 124.6(3) . . ?
C58 C57 N7 109.3(3) . . ?
C57 C58 C61 124.6(3) . . ?
C59 C58 C57 107.6(3) . . ?
C59 C58 C61 127.8(4) . . ?
C58 C59 C60 106.1(3) . . ?
C58 C59 C63 125.5(3) . . ?
C60 C59 C63 128.1(3) . . ?
N7 C60 C59 111.4(3) . . ?
N7 C60 C65 122.1(3) . . ?
C59 C60 C65 126.4(3) . . ?
C58 C61 H61A 109.2 . . ?
C58 C61 H61B 109.2 . . ?
C58 C61 C62 112.2(4) . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 108.6 . . ?
C59 C63 H63B 108.6 . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 C59 114.7(4) . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C60 120.4(3) . . ?
C76 C65 C60 119.6(3) . . ?
C76 C65 C66 120.0(3) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.5(3) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.3(3) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 C69 134.5(3) . . ?
C67 C68 C75 119.1(3) . . ?
C75 C68 C69 106.4(3) . . ?
C70 C69 C68 134.5(3) . . ?
C70 C69 C74 118.6(3) . . ?
C74 C69 C68 106.9(3) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.7(3) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.5(3) . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C1 119.0(3) . . ?
C73 C72 C1 121.3(3) . . ?
C73 C72 C71 119.6(3) . . ?
C72 C73 H73 121.0 . . ?
C74 C73 C72 117.9(3) . . ?
C74 C73 H73 121.0 . . ?
N8 C74 C69 108.3(3) . . ?
C73 C74 N8 129.1(3) . . ?
C73 C74 C69 122.6(3) . . ?
N8 C75 C68 109.1(3) . . ?
N8 C75 C76 129.0(3) . . ?
C76 C75 C68 121.9(3) . . ?
C65 C76 C75 118.2(3) . . ?
C65 C76 H76 120.9 . . ?
C75 C76 H76 120.9 . . ?
Cl3 C77 Cl4 111.9(4) . . ?
Cl3 C77 H77A 109.2 . . ?
Cl3 C77 H77B 109.2 . . ?
Cl4 C77 H77A 109.2 . . ?
Cl4 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?

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

data_cu_20210511a_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2105812'
loop_
_audit_author_name
_audit_author_address
'weinan zhou'
;ShangHai University
China
;
_audit_update_record             
;
2021-08-27 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C76 H76 N8 Pd2)'
_chemical_formula_sum            'C152 H152 N16 Pd4'
_chemical_formula_weight         2628.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6940(4)
_cell_length_b                   20.7153(6)
_cell_length_c                   27.7180(9)
_cell_angle_alpha                68.5900(10)
_cell_angle_beta                 89.019(2)
_cell_angle_gamma                82.809(2)
_cell_volume                     6199.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    5.076
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1102 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.7163.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            132146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.791
_diffrn_reflns_theta_max         66.791
_diffrn_reflns_theta_min         1.713
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19321
_reflns_number_total             21927
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.009
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1593
_refine_ls_number_reflns         21927
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+11.5892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-C51 = C82-C81
 1.54 with sigma of 0.01
 C81-C49 = C51-C49
 1.51 with sigma of 0.01
 H4A_$1-H4A
 2.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C81 \\sim C82: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=1-FVAR(1)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C02E(H02A,H02B), C5(H5A,H5B), C7(H7A,H7B), C14(H14A,H14B), C23(H23A,H23B),
 C25(H25A,H25B), C43(H43A,H43B), C45(H45A,H45B), C51(H51A,H51B), C53(H53A,H53B),
  C61(H61A,H61B), C63(H63A,H63B), C5A(H5AA,H5AB), C7A(H7AA,H7AB), C8(H8B,H8C),
 C14A(H14C,H14D), C23A(H23C,H23D), C25A(H25C,H25D), C43A(H43C,H43D), C45A(H45C,
 H45D), C51A(H51C,H51D), C53A(H53C,H53D), C61A(H61C,H61D), C63A(H63C,H63D),
 C81(H81A,H81B)
5.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), C9(H9), C18(H18), C28(H28), C29(H29), C32(H32), C35(H35),
 C38(H38), C47(H47), C56(H56), C66(H66), C67(H67), C70(H70), C73(H73), C76(H76),
  N4A(H4A), N8A(H8A), C9A(H9A), C18A(H18A), C28A(H28A), C29A(H29A), C32A(H32A),
 C35A(H35A), C38A(H38A), C47A(H47A), C56A(H56A), C66A(H66A), C67A(H67A),
 C70A(H70A), C73A(H73A), C76A(H76A)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C62(H62A,H62B,H62C),
 C64(H64A,H64B,H64C), C6A(H6AA,H6AB,H6AC), C8A(H8AA,H8AB,H8AC), C15A(H15D,H15E,
 H15F), C17A(H17D,H17E,H17F), C24A(H24D,H24E,H24F), C26A(H26D,H26E,H26F),
 C44A(H44D,H44E,H44F), C46A(H46D,H46E,H46F), C52A(H52D,H52E,H52F), C54A(H54D,
 H54E,H54F), C62A(H62D,H62E,H62F), C64A(H64D,H64E,H64F), C82(H82A,H82B,H82C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.77037(2) 1.11291(2) 0.91747(2) 0.03407(9) Uani 1 1 d . . . . .
Pd2 Pd 0.41035(3) 0.70338(2) 0.89371(2) 0.04919(10) Uani 1 1 d . . . . .
N1 N 0.6840(3) 1.18042(17) 0.84875(13) 0.0361(7) Uani 1 1 d . . . . .
N2 N 0.8322(3) 1.19712(17) 0.92774(12) 0.0346(7) Uani 1 1 d . . . . .
N3 N 0.8346(3) 1.05448(18) 0.98613(13) 0.0400(8) Uani 1 1 d . . . . .
N4 N 0.7307(3) 0.81177(19) 0.92894(15) 0.0494(9) Uani 1 1 d . . . . .
H4 H 0.740485 0.770946 0.954638 0.059 Uiso 1 1 calc R U . . .
N5 N 0.4609(3) 0.7259(2) 0.81862(16) 0.0563(10) Uani 1 1 d . . . . .
N6 N 0.3710(4) 0.6074(2) 0.89660(17) 0.0550(10) Uani 1 1 d . . . . .
N7 N 0.3878(3) 0.6718(2) 0.96861(17) 0.0520(9) Uani 1 1 d . . . . .
N8 N 0.4400(3) 0.9681(2) 0.94650(18) 0.0546(10) Uani 1 1 d . . . . .
H8 H 0.439860 0.973990 0.976362 0.065 Uiso 1 1 calc R U . . .
C1 C 0.8309(4) 0.9855(2) 1.00379(17) 0.0420(9) Uani 1 1 d . . . . .
C2 C 0.8789(4) 0.9539(2) 1.05659(16) 0.0427(10) Uani 1 1 d . . . . .
C02E C 0.9758(4) 1.3592(2) 0.87147(18) 0.0474(10) Uani 1 1 d . . . . .
H02A H 0.921759 1.386532 0.841950 0.057 Uiso 1 1 calc R U . . .
H02B H 0.986145 1.388917 0.891685 0.057 Uiso 1 1 calc R U . . .
C3 C 0.9083(3) 1.0073(2) 1.06974(16) 0.0424(10) Uani 1 1 d . . . . .
C4 C 0.8801(3) 1.0720(2) 1.02478(16) 0.0413(9) Uani 1 1 d . . . . .
C5 C 0.8947(4) 0.8771(2) 1.09047(17) 0.0471(10) Uani 1 1 d . . . . .
H5A H 0.955083 0.868489 1.117473 0.056 Uiso 1 1 calc R U . . .
H5B H 0.921406 0.849325 1.069041 0.056 Uiso 1 1 calc R U . . .
C6 C 0.7838(4) 0.8527(2) 1.1165(2) 0.0589(13) Uani 1 1 d . . . . .
H6A H 0.723750 0.860918 1.089952 0.088 Uiso 1 1 calc R U . . .
H6B H 0.758531 0.878782 1.138838 0.088 Uiso 1 1 calc R U . . .
H6C H 0.797843 0.802639 1.137506 0.088 Uiso 1 1 calc R U . . .
C7 C 0.9605(4) 1.0040(2) 1.11936(17) 0.0474(10) Uani 1 1 d . . . . .
H7A H 1.012156 1.040637 1.111857 0.057 Uiso 1 1 calc R U . . .
H7B H 1.008012 0.958053 1.135745 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9032(4) 1.1377(2) 1.01765(16) 0.0413(9) Uani 1 1 d . . . . .
H9 H 0.932231 1.144630 1.046961 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8880(3) 1.1969(2) 0.97063(15) 0.0381(9) Uani 1 1 d . . . . .
C11 C 0.9432(4) 1.2589(2) 0.95774(17) 0.0405(9) Uani 1 1 d . . . . .
C12 C 0.9247(3) 1.2948(2) 0.90556(17) 0.0391(9) Uani 1 1 d . . . . .
C13 C 0.8543(3) 1.2558(2) 0.88752(15) 0.0357(8) Uani 1 1 d . . . . .
C14 C 1.0056(4) 1.2803(2) 0.99518(18) 0.0497(11) Uani 1 1 d . . . . .
H14A H 1.070335 1.305333 0.977689 0.060 Uiso 1 1 calc R U . . .
H14B H 1.038065 1.238028 1.024567 0.060 Uiso 1 1 calc R U . . .
C15 C 0.9239(6) 1.3279(4) 1.0159(2) 0.0753(17) Uani 1 1 d . . . . .
H15A H 0.895264 1.370993 0.987024 0.113 Uiso 1 1 calc R U . . .
H15B H 0.965775 1.339516 1.041315 0.113 Uiso 1 1 calc R U . . .
H15C H 0.858718 1.303599 1.032363 0.113 Uiso 1 1 calc R U . . .
C16 C 0.8721(5) 1.0137(4) 1.1566(2) 0.0747(17) Uani 1 1 d . . . . .
H16A H 0.826365 1.059716 1.140983 0.112 Uiso 1 1 calc R U . . .
H16B H 0.910670 1.010599 1.188579 0.112 Uiso 1 1 calc R U . . .
H16C H 0.821245 0.977201 1.164475 0.112 Uiso 1 1 calc R U . . .
C17 C 1.0908(5) 1.3403(3) 0.8510(2) 0.0589(13) Uani 1 1 d . . . . .
H17A H 1.120729 1.383084 0.828656 0.088 Uiso 1 1 calc R U . . .
H17B H 1.080909 1.310883 0.830977 0.088 Uiso 1 1 calc R U . . .
H17C H 1.145422 1.314723 0.880131 0.088 Uiso 1 1 calc R U . . .
C18 C 0.8043(3) 1.2750(2) 0.83807(15) 0.0352(8) Uani 1 1 d . . . . .
H18 H 0.830528 1.314480 0.812294 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7225(3) 1.2449(2) 0.82129(15) 0.0347(8) Uani 1 1 d . . . . .
C20 C 0.6507(4) 1.2818(2) 0.77574(15) 0.0388(9) Uani 1 1 d . . . . .
C21 C 0.5657(4) 1.2420(2) 0.77657(16) 0.0420(9) Uani 1 1 d . . . . .
C22 C 0.5897(3) 1.1791(2) 0.82196(16) 0.0383(9) Uani 1 1 d . . . . .
C23 C 0.6656(4) 1.3535(2) 0.73788(16) 0.0457(10) Uani 1 1 d . . . . .
H23A H 0.628052 1.360384 0.704318 0.055 Uiso 1 1 calc R U . . .
H23B H 0.748900 1.356282 0.732057 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6155(4) 1.4126(2) 0.75554(19) 0.0509(11) Uani 1 1 d . . . . .
H24A H 0.627180 1.457623 0.728887 0.076 Uiso 1 1 calc R U . . .
H24B H 0.654427 1.407382 0.788027 0.076 Uiso 1 1 calc R U . . .
H24C H 0.532833 1.410638 0.761051 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4601(4) 1.2645(3) 0.74113(17) 0.0510(11) Uani 1 1 d . . . . .
H25A H 0.478123 1.300324 0.707801 0.061 Uiso 1 1 calc R U . . .
H25B H 0.440398 1.223804 0.733849 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3579(4) 1.2937(3) 0.7631(2) 0.0640(14) Uani 1 1 d . . . . .
H26A H 0.293965 1.310370 0.737353 0.096 Uiso 1 1 calc R U . . .
H26B H 0.377782 1.332705 0.771904 0.096 Uiso 1 1 calc R U . . .
H26C H 0.334895 1.257186 0.794337 0.096 Uiso 1 1 calc R U . . .
C27 C 0.5249(3) 1.1182(2) 0.83653(18) 0.0445(10) Uani 1 1 d . . . . .
C28 C 0.4986(4) 1.0940(2) 0.79691(19) 0.0515(11) Uani 1 1 d . . . . .
H28 H 0.509353 1.121837 0.761730 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4574(4) 1.0305(3) 0.8088(2) 0.0552(12) Uani 1 1 d . . . . .
H29 H 0.439291 1.014764 0.781956 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4428(4) 0.9900(2) 0.8601(2) 0.0476(11) Uani 1 1 d . . . . .
C31 C 0.4198(4) 0.9181(2) 0.8864(2) 0.0513(12) Uani 1 1 d . . . . .
C32 C 0.4119(4) 0.8633(3) 0.8699(2) 0.0519(11) Uani 1 1 d . . . . .
H32 H 0.406443 0.872370 0.833759 0.062 Uiso 1 1 calc R U . . .
C33 C 0.4116(4) 0.7959(2) 0.9046(2) 0.0495(11) Uani 1 1 d . . . . .
C34 C 0.4103(4) 0.7860(2) 0.9596(2) 0.0482(10) Uani 1 1 d . . . . .
C35 C 0.4134(4) 0.8409(2) 0.9767(2) 0.0511(11) Uani 1 1 d . . . . .
H35 H 0.409974 0.833942 1.012523 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4218(4) 0.9065(2) 0.9394(2) 0.0501(11) Uani 1 1 d . . . . .
C37 C 0.4582(4) 1.0178(2) 0.8989(2) 0.0483(11) Uani 1 1 d . . . . .
C38 C 0.5009(3) 1.0814(2) 0.88735(19) 0.0457(10) Uani 1 1 d . . . . .
H38 H 0.513145 1.099014 0.913809 0.055 Uiso 1 1 calc R U . . .
C39 C 0.4060(4) 0.7138(2) 0.9934(2) 0.0474(10) Uani 1 1 d . . . . .
C40 C 0.4176(4) 0.6746(2) 1.0487(2) 0.0509(11) Uani 1 1 d . . . . .
C41 C 0.4054(4) 0.6064(3) 1.0558(2) 0.0544(12) Uani 1 1 d . . . . .
C42 C 0.3857(5) 0.6049(2) 1.0043(2) 0.0543(12) Uani 1 1 d . . . . .
C43 C 0.4461(5) 0.7026(3) 1.0895(2) 0.0573(12) Uani 1 1 d . . . . .
H43A H 0.435505 0.667091 1.124108 0.069 Uiso 1 1 calc R U . . .
H43B H 0.391211 0.744770 1.085496 0.069 Uiso 1 1 calc R U . . .
C44 C 0.5685(5) 0.7212(3) 1.0871(2) 0.0660(14) Uani 1 1 d . . . . .
H44A H 0.579286 0.757222 1.053239 0.099 Uiso 1 1 calc R U . . .
H44B H 0.623606 0.679484 1.091924 0.099 Uiso 1 1 calc R U . . .
H44C H 0.581355 0.739054 1.114535 0.099 Uiso 1 1 calc R U . . .
C45 C 0.4087(5) 0.5442(3) 1.1053(2) 0.0641(14) Uani 1 1 d . . . . .
H45A H 0.447524 0.502534 1.099427 0.077 Uiso 1 1 calc R U . . .
H45B H 0.454768 0.551960 1.131865 0.077 Uiso 1 1 calc R U . . .
C46 C 0.2912(6) 0.5304(4) 1.1252(3) 0.086(2) Uani 1 1 d . . . . .
H46A H 0.244547 0.523744 1.098787 0.129 Uiso 1 1 calc R U . . .
H46B H 0.254311 0.570168 1.133372 0.129 Uiso 1 1 calc R U . . .
H46C H 0.297773 0.488063 1.156670 0.129 Uiso 1 1 calc R U . . .
C47 C 0.3632(5) 0.5507(3) 0.9902(2) 0.0667(15) Uani 1 1 d . . . . .
H47 H 0.359901 0.506784 1.017344 0.080 Uiso 1 1 calc R U . . .
C48 C 0.3444(5) 0.5544(3) 0.9388(2) 0.0650(14) Uani 1 1 d . . . . .
C49 C 0.2892(6) 0.5059(3) 0.9237(3) 0.0788(18) Uani 1 1 d D . . . .
C50 C 0.2795(5) 0.5333(3) 0.8704(2) 0.0671(15) Uani 1 1 d . . . . .
C51 C 0.2114(13) 0.4530(7) 0.9568(7) 0.054(5) Uani 0.317(13) 1 d D U P A 1
H51A H 0.162612 0.439689 0.934031 0.065 Uiso 0.317(13) 1 calc R U P A 1
H51B H 0.159992 0.474656 0.977047 0.065 Uiso 0.317(13) 1 calc R U P A 1
C52 C 0.2859(18) 0.3871(10) 0.9942(9) 0.085(6) Uani 0.317(13) 1 d D U P A 1
H52A H 0.324425 0.360379 0.974423 0.127 Uiso 0.317(13) 1 calc R U P A 1
H52B H 0.236435 0.357924 1.019736 0.127 Uiso 0.317(13) 1 calc R U P A 1
H52C H 0.343939 0.401127 1.012178 0.127 Uiso 0.317(13) 1 calc R U P A 1
C53 C 0.2255(6) 0.5064(3) 0.8331(3) 0.0763(18) Uani 1 1 d . . . . .
H53A H 0.171994 0.473048 0.852330 0.092 Uiso 1 1 calc R U . . .
H53B H 0.179391 0.546182 0.806151 0.092 Uiso 1 1 calc R U . . .
C54 C 0.3116(5) 0.4706(3) 0.8068(2) 0.0713(16) Uani 1 1 d . . . . .
H54A H 0.271530 0.459390 0.780703 0.107 Uiso 1 1 calc R U . . .
H54B H 0.350357 0.427491 0.832697 0.107 Uiso 1 1 calc R U . . .
H54C H 0.368860 0.501813 0.790033 0.107 Uiso 1 1 calc R U . . .
C55 C 0.3329(4) 0.5965(3) 0.8543(2) 0.0549(12) Uani 1 1 d . . . . .
C56 C 0.3533(4) 0.6389(3) 0.8033(2) 0.0555(12) Uani 1 1 d . . . . .
H56 H 0.319561 0.627821 0.776801 0.067 Uiso 1 1 calc R U . . .
C57 C 0.4157(4) 0.6944(3) 0.7867(2) 0.0519(11) Uani 1 1 d . . . . .
C58 C 0.4605(5) 0.7217(3) 0.7354(2) 0.0575(12) Uani 1 1 d . . . . .
C59 C 0.5396(5) 0.7650(3) 0.7371(2) 0.0592(12) Uani 1 1 d . . . . .
C60 C 0.5373(4) 0.7667(3) 0.7886(2) 0.0559(12) Uani 1 1 d . . . . .
C61 C 0.4368(6) 0.6992(3) 0.6910(2) 0.0712(15) Uani 1 1 d . . . . .
H61A H 0.444879 0.738397 0.657986 0.085 Uiso 1 1 calc R U . . .
H61B H 0.356137 0.688950 0.692462 0.085 Uiso 1 1 calc R U . . .
C62 C 0.5166(7) 0.6353(4) 0.6915(3) 0.096(2) Uani 1 1 d . . . . .
H62A H 0.504645 0.627434 0.659247 0.144 Uiso 1 1 calc R U . . .
H62B H 0.499875 0.594368 0.721106 0.144 Uiso 1 1 calc R U . . .
H62C H 0.596892 0.642904 0.694316 0.144 Uiso 1 1 calc R U . . .
C63 C 0.6193(5) 0.7984(3) 0.6941(2) 0.0713(15) Uani 1 1 d . . . . .
H63A H 0.647565 0.764022 0.678002 0.086 Uiso 1 1 calc R U . . .
H63B H 0.687021 0.808853 0.709495 0.086 Uiso 1 1 calc R U . . .
C64 C 0.5649(6) 0.8659(4) 0.6512(3) 0.0842(19) Uani 1 1 d . . . . .
H64A H 0.618034 0.879852 0.622570 0.126 Uiso 1 1 calc R U . . .
H64B H 0.549477 0.903130 0.665238 0.126 Uiso 1 1 calc R U . . .
H64C H 0.492381 0.857792 0.638470 0.126 Uiso 1 1 calc R U . . .
C65 C 0.6062(4) 0.8058(3) 0.8087(2) 0.0538(12) Uani 1 1 d . . . . .
C66 C 0.6206(4) 0.8746(3) 0.7767(2) 0.0556(12) Uani 1 1 d . . . . .
H66 H 0.598474 0.890942 0.741030 0.067 Uiso 1 1 calc R U . . .
C67 C 0.6664(4) 0.9193(3) 0.79620(19) 0.0499(11) Uani 1 1 d . . . . .
H67 H 0.674703 0.965828 0.774263 0.060 Uiso 1 1 calc R U . . .
C68 C 0.6999(4) 0.8946(2) 0.84833(19) 0.0462(10) Uani 1 1 d . . . . .
C69 C 0.7323(3) 0.9276(2) 0.88179(18) 0.0429(10) Uani 1 1 d . . . . .
C70 C 0.7357(3) 0.9973(2) 0.87494(16) 0.0386(9) Uani 1 1 d . . . . .
H70 H 0.722937 1.032415 0.841307 0.046 Uiso 1 1 calc R U . . .
C71 C 0.7577(3) 1.0161(2) 0.91687(17) 0.0398(9) Uani 1 1 d . . . . .
C72 C 0.7887(3) 0.9607(2) 0.96578(17) 0.0424(10) Uani 1 1 d . . . . .
C73 C 0.7820(4) 0.8909(2) 0.97373(18) 0.0464(10) Uani 1 1 d . . . . .
H73 H 0.798943 0.855188 1.006834 0.056 Uiso 1 1 calc R U . . .
C74 C 0.7502(4) 0.8755(2) 0.93202(19) 0.0460(10) Uani 1 1 d . . . . .
C75 C 0.6938(4) 0.8233(2) 0.8792(2) 0.0488(11) Uani 1 1 d . . . . .
C76 C 0.6488(4) 0.7792(3) 0.8601(2) 0.0513(11) Uani 1 1 d . . . . .
H76 H 0.646407 0.731521 0.881270 0.062 Uiso 1 1 calc R U . . .
Pd1A Pd 0.12024(3) 0.75922(2) 0.62958(2) 0.04600(10) Uani 1 1 d . . . . .
Pd2A Pd -0.26922(2) 0.37596(2) 0.58128(2) 0.03361(9) Uani 1 1 d . . . . .
N1A N 0.0758(3) 0.7296(2) 0.70716(15) 0.0484(9) Uani 1 1 d . . . . .
N2A N 0.1662(4) 0.8514(2) 0.63237(16) 0.0551(10) Uani 1 1 d . . . . .
N3A N 0.1323(4) 0.7994(2) 0.55396(16) 0.0532(10) Uani 1 1 d . . . . .
N4A N 0.0529(4) 0.5160(2) 0.55757(16) 0.0686(14) Uani 1 1 d . . . . .
H4A H 0.047444 0.514142 0.526507 0.082 Uiso 1 1 calc DR U . . .
N5A N -0.1833(3) 0.30075(16) 0.64749(13) 0.0354(7) Uani 1 1 d . . . . .
N6A N -0.3325(3) 0.29682(17) 0.56434(13) 0.0371(7) Uani 1 1 d . . . . .
N7A N -0.3339(3) 0.44209(17) 0.51415(13) 0.0386(8) Uani 1 1 d . . . . .
N8A N -0.2176(3) 0.66567(18) 0.59127(14) 0.0436(8) Uani 1 1 d . . . . .
H8A H -0.228206 0.708446 0.568003 0.052 Uiso 1 1 calc R U . . .
C1A C 0.1045(4) 0.7638(2) 0.52547(19) 0.0499(11) Uani 1 1 d . . . . .
C2A C 0.0881(5) 0.8086(3) 0.47161(19) 0.0550(12) Uani 1 1 d . . . . .
C3A C 0.1064(6) 0.8738(3) 0.4694(2) 0.0666(15) Uani 1 1 d . . . . .
C4A C 0.1343(6) 0.8687(3) 0.5213(2) 0.0645(15) Uani 1 1 d . . . . .
C5A C 0.0512(5) 0.7889(3) 0.4277(2) 0.0614(14) Uani 1 1 d . . . . .
H5AA H 0.098581 0.745056 0.429329 0.074 Uiso 1 1 calc R U . . .
H5AB H 0.066274 0.825948 0.394443 0.074 Uiso 1 1 calc R U . . .
C6A C -0.0751(6) 0.7789(4) 0.4284(3) 0.0810(18) Uani 1 1 d . . . . .
H6AA H -0.094539 0.768386 0.397984 0.121 Uiso 1 1 calc R U . . .
H6AB H -0.122681 0.821744 0.427527 0.121 Uiso 1 1 calc R U . . .
H6AC H -0.089681 0.740019 0.460003 0.121 Uiso 1 1 calc R U . . .
C7A C 0.0940(7) 0.9415(3) 0.4220(2) 0.088(2) Uani 1 1 d . . . . .
H7AA H 0.043536 0.937499 0.395202 0.106 Uiso 1 1 calc R U . . .
H7AB H 0.058893 0.980852 0.431781 0.106 Uiso 1 1 calc R U . . .
C8 C 0.3056(5) 0.9503(3) 0.6992(2) 0.0612(13) Uani 1 1 d . . . . .
H8B H 0.370146 0.976483 0.682961 0.073 Uiso 1 1 calc R U . . .
H8C H 0.336487 0.910734 0.730779 0.073 Uiso 1 1 calc R U . . .
C8A C 0.2073(8) 0.9542(5) 0.4019(4) 0.126(3) Uani 1 1 d . . . . .
H8AA H 0.200705 0.997139 0.371050 0.188 Uiso 1 1 calc R U . . .
H8AB H 0.241778 0.914741 0.392757 0.188 Uiso 1 1 calc R U . . .
H8AC H 0.256103 0.959184 0.428414 0.188 Uiso 1 1 calc R U . . .
C9A C 0.1625(6) 0.9184(3) 0.5391(2) 0.0738(18) Uani 1 1 d . . . . .
H9A H 0.165125 0.963981 0.514082 0.089 Uiso 1 1 calc R U . . .
C10A C 0.1883(6) 0.9081(3) 0.5914(2) 0.0653(15) Uani 1 1 d . . . . .
C11A C 0.2432(6) 0.9540(3) 0.6096(2) 0.0686(16) Uani 1 1 d . . . . .
C12A C 0.2567(5) 0.9223(3) 0.6620(2) 0.0577(12) Uani 1 1 d . . . . .
C13A C 0.2064(5) 0.8583(3) 0.6760(2) 0.0537(12) Uani 1 1 d . . . . .
C14A C 0.2803(7) 1.0228(3) 0.5748(2) 0.086(2) Uani 1 1 d . . . . .
H14C H 0.218045 1.048705 0.548606 0.103 Uiso 1 1 calc R U . . .
H14D H 0.291431 1.051262 0.595896 0.103 Uiso 1 1 calc R U . . .
C15A C 0.3902(7) 1.0142(4) 0.5473(3) 0.098(3) Uani 1 1 d . . . . .
H15D H 0.379146 0.987350 0.525382 0.147 Uiso 1 1 calc R U . . .
H15E H 0.452627 0.989293 0.572903 0.147 Uiso 1 1 calc R U . . .
H15F H 0.410183 1.060321 0.525607 0.147 Uiso 1 1 calc R U . . .
C17A C 0.2150(6) 0.9979(4) 0.7142(3) 0.0769(18) Uani 1 1 d . . . . .
H17D H 0.181176 1.035633 0.682886 0.115 Uiso 1 1 calc R U . . .
H17E H 0.250697 1.017963 0.736341 0.115 Uiso 1 1 calc R U . . .
H17F H 0.154442 0.970996 0.733180 0.115 Uiso 1 1 calc R U . . .
C18A C 0.1874(4) 0.8122(3) 0.72610(19) 0.0530(11) Uani 1 1 d . . . . .
H18A H 0.222919 0.820131 0.753650 0.064 Uiso 1 1 calc R U . . .
C19A C 0.1242(4) 0.7569(3) 0.74048(19) 0.0520(11) Uani 1 1 d . . . . .
C20A C 0.0800(5) 0.7266(3) 0.79152(19) 0.0591(13) Uani 1 1 d . . . . .
C21A C 0.0011(5) 0.6848(3) 0.7882(2) 0.0629(14) Uani 1 1 d . . . . .
C22A C -0.0005(4) 0.6878(3) 0.73563(18) 0.0509(11) Uani 1 1 d . . . . .
C23A C 0.1073(6) 0.7450(3) 0.8376(2) 0.0730(17) Uani 1 1 d . . . . .
H23C H 0.188337 0.754635 0.836145 0.088 Uiso 1 1 calc R U . . .
H23D H 0.099687 0.704321 0.869802 0.088 Uiso 1 1 calc R U . . .
C24A C 0.0287(7) 0.8084(5) 0.8400(3) 0.098(2) Uani 1 1 d . . . . .
H24D H 0.032923 0.848287 0.807520 0.147 Uiso 1 1 calc R U . . .
H24E H 0.053724 0.819943 0.869063 0.147 Uiso 1 1 calc R U . . .
H24F H -0.050865 0.797581 0.844782 0.147 Uiso 1 1 calc R U . . .
C25A C -0.0848(8) 0.6517(4) 0.8300(2) 0.095(3) Uani 1 1 d . . . . .
H25C H -0.116922 0.686820 0.844684 0.114 Uiso 1 1 calc R U . . .
H25D H -0.149472 0.640522 0.813072 0.114 Uiso 1 1 calc R U . . .
C26A C -0.0392(9) 0.5911(5) 0.8707(3) 0.118(3) Uani 1 1 d . . . . .
H26D H -0.017468 0.553503 0.857437 0.177 Uiso 1 1 calc R U . . .
H26E H -0.097180 0.577018 0.897157 0.177 Uiso 1 1 calc R U . . .
H26F H 0.029108 0.600198 0.885940 0.177 Uiso 1 1 calc R U . . .
C27A C -0.0741(4) 0.6529(3) 0.71342(19) 0.0503(11) Uani 1 1 d . . . . .
C28A C -0.0881(4) 0.5822(3) 0.74175(18) 0.0551(12) Uani 1 1 d . . . . .
H28A H -0.060995 0.560850 0.776824 0.066 Uiso 1 1 calc R U . . .
C29A C -0.1404(4) 0.5440(2) 0.71913(17) 0.0483(11) Uani 1 1 d . . . . .
H29A H -0.149709 0.496659 0.738540 0.058 Uiso 1 1 calc R U . . .
C30A C -0.1795(3) 0.5748(2) 0.66797(17) 0.0411(9) Uani 1 1 d . . . . .
C31A C -0.2197(3) 0.5484(2) 0.63076(16) 0.0383(9) Uani 1 1 d . . . . .
C32A C -0.2257(3) 0.4806(2) 0.63275(16) 0.0374(9) Uani 1 1 d . . . . .
H32A H -0.210531 0.442235 0.664675 0.045 Uiso 1 1 calc R U . . .
C33A C -0.2536(3) 0.4688(2) 0.58867(17) 0.0379(9) Uani 1 1 d . . . . .
C34A C -0.2858(3) 0.5285(2) 0.54251(16) 0.0389(9) Uani 1 1 d . . . . .
C35A C -0.2776(4) 0.5964(2) 0.53929(17) 0.0413(9) Uani 1 1 d . . . . .
H35A H -0.295976 0.635074 0.507809 0.050 Uiso 1 1 calc R U . . .
C36A C -0.2415(3) 0.6060(2) 0.58355(17) 0.0406(9) Uani 1 1 d . . . . .
C37A C -0.1745(4) 0.6472(2) 0.64114(17) 0.0411(9) Uani 1 1 d . . . . .
C38A C -0.1222(4) 0.6862(2) 0.66376(18) 0.0456(10) Uani 1 1 d . . . . .
H38A H -0.119439 0.734699 0.645600 0.055 Uiso 1 1 calc R U . . .
C39A C -0.3305(3) 0.5103(2) 0.50107(16) 0.0389(9) Uani 1 1 d . . . . .
C40A C -0.3776(3) 0.5476(2) 0.44884(16) 0.0404(9) Uani 1 1 d . . . . .
C41A C -0.4084(3) 0.4982(2) 0.43120(16) 0.0414(9) Uani 1 1 d . . . . .
C42A C -0.3811(3) 0.4302(2) 0.47295(16) 0.0407(9) Uani 1 1 d . . . . .
C43A C -0.3938(4) 0.6258(2) 0.41956(17) 0.0448(10) Uani 1 1 d . . . . .
H43C H -0.419875 0.649393 0.443813 0.054 Uiso 1 1 calc R U . . .
H43D H -0.455274 0.637516 0.392481 0.054 Uiso 1 1 calc R U . . .
C44A C -0.2851(4) 0.6536(2) 0.3942(2) 0.0564(12) Uani 1 1 d . . . . .
H44D H -0.260399 0.631847 0.369109 0.085 Uiso 1 1 calc R U . . .
H44E H -0.223995 0.642610 0.420793 0.085 Uiso 1 1 calc R U . . .
H44F H -0.300675 0.704422 0.376323 0.085 Uiso 1 1 calc R U . . .
C45A C -0.4616(4) 0.5084(2) 0.37998(17) 0.0460(10) Uani 1 1 d . . . . .
H45C H -0.507425 0.555257 0.366128 0.055 Uiso 1 1 calc R U . . .
H45D H -0.515004 0.473195 0.384954 0.055 Uiso 1 1 calc R U . . .
C46A C -0.3745(5) 0.5024(4) 0.3411(2) 0.0716(16) Uani 1 1 d . . . . .
H46D H -0.414188 0.508752 0.308520 0.107 Uiso 1 1 calc R U . . .
H46E H -0.328955 0.456096 0.354443 0.107 Uiso 1 1 calc R U . . .
H46F H -0.323216 0.538454 0.334848 0.107 Uiso 1 1 calc R U . . .
C47A C -0.4045(4) 0.3666(2) 0.47563(17) 0.0432(10) Uani 1 1 d . . . . .
H47A H -0.433234 0.363673 0.444725 0.052 Uiso 1 1 calc R U . . .
C48A C -0.3905(4) 0.3036(2) 0.52018(16) 0.0395(9) Uani 1 1 d . . . . .
C49A C -0.4495(4) 0.2436(2) 0.52900(18) 0.0438(10) Uani 1 1 d . . . . .
C50A C -0.4298(4) 0.2018(2) 0.58021(17) 0.0422(9) Uani 1 1 d . . . . .
C51A C -0.5187(4) 0.2302(2) 0.48927(19) 0.0531(12) Uani 1 1 d . . . . .
H51C H -0.581936 0.203379 0.506543 0.064 Uiso 1 1 calc R U . . .
H51D H -0.553913 0.275381 0.463557 0.064 Uiso 1 1 calc R U . . .
C52A C -0.4466(6) 0.1905(4) 0.4620(2) 0.0807(18) Uani 1 1 d . . . . .
H52D H -0.494962 0.182048 0.436910 0.121 Uiso 1 1 calc R U . . .
H52E H -0.411716 0.145701 0.487306 0.121 Uiso 1 1 calc R U . . .
H52F H -0.385673 0.217691 0.443746 0.121 Uiso 1 1 calc R U . . .
C53A C -0.4800(4) 0.1354(2) 0.61050(19) 0.0522(12) Uani 1 1 d . . . . .
H53C H -0.497837 0.112150 0.586539 0.063 Uiso 1 1 calc R U . . .
H53D H -0.421710 0.103295 0.636500 0.063 Uiso 1 1 calc R U . . .
C54A C -0.5879(5) 0.1484(3) 0.6378(2) 0.0706(16) Uani 1 1 d . . . . .
H54D H -0.647432 0.178168 0.612061 0.106 Uiso 1 1 calc R U . . .
H54E H -0.571025 0.171866 0.661307 0.106 Uiso 1 1 calc R U . . .
H54F H -0.615490 0.103769 0.657632 0.106 Uiso 1 1 calc R U . . .
C55A C -0.3555(3) 0.2360(2) 0.60143(16) 0.0387(9) Uani 1 1 d . . . . .
C56A C -0.3065(3) 0.2101(2) 0.65151(16) 0.0371(9) Uani 1 1 d . . . . .
H56A H -0.333087 0.168693 0.674700 0.044 Uiso 1 1 calc R U . . .
C57A C -0.2250(3) 0.2363(2) 0.67184(15) 0.0347(8) Uani 1 1 d . . . . .
C58A C -0.1547(4) 0.1950(2) 0.71707(15) 0.0370(8) Uani 1 1 d . . . . .
C59A C -0.0669(4) 0.2320(2) 0.71849(16) 0.0390(9) Uani 1 1 d . . . . .
C60A C -0.0876(3) 0.2977(2) 0.67527(16) 0.0371(9) Uani 1 1 d . . . . .
C61A C -0.1724(4) 0.1221(2) 0.75277(16) 0.0429(10) Uani 1 1 d . . . . .
H61C H -0.256083 0.118415 0.754773 0.051 Uiso 1 1 calc R U . . .
H61D H -0.143141 0.114306 0.788018 0.051 Uiso 1 1 calc R U . . .
C62A C -0.1126(4) 0.0653(2) 0.7355(2) 0.0552(12) Uani 1 1 d . . . . .
H62D H -0.143209 0.071475 0.701174 0.083 Uiso 1 1 calc R U . . .
H62E H -0.126291 0.019397 0.760377 0.083 Uiso 1 1 calc R U . . .
H62F H -0.029505 0.068198 0.733738 0.083 Uiso 1 1 calc R U . . .
C63A C 0.0380(4) 0.2040(2) 0.75477(17) 0.0456(10) Uani 1 1 d . . . . .
H63C H 0.049861 0.238041 0.771091 0.055 Uiso 1 1 calc R U . . .
H63D H 0.023791 0.159854 0.782678 0.055 Uiso 1 1 calc R U . . .
C64A C 0.1464(4) 0.1906(3) 0.7275(2) 0.0567(12) Uani 1 1 d . . . . .
H64D H 0.162901 0.234565 0.700808 0.085 Uiso 1 1 calc R U . . .
H64E H 0.135216 0.156964 0.711194 0.085 Uiso 1 1 calc R U . . .
H64F H 0.211139 0.171625 0.752692 0.085 Uiso 1 1 calc R U . . .
C65A C -0.0200(3) 0.3565(2) 0.66293(19) 0.0433(10) Uani 1 1 d . . . . .
C66A C 0.0164(4) 0.3745(2) 0.7042(2) 0.0537(12) Uani 1 1 d . . . . .
H66A H 0.010057 0.343466 0.738961 0.064 Uiso 1 1 calc R U . . .
C67A C 0.0610(4) 0.4363(2) 0.6949(2) 0.0586(14) Uani 1 1 d . . . . .
H67A H 0.086509 0.447421 0.722919 0.070 Uiso 1 1 calc R U . . .
C68A C 0.0683(4) 0.4818(2) 0.6447(2) 0.0504(12) Uani 1 1 d . . . . .
C69A C 0.0891(4) 0.5547(2) 0.6212(2) 0.0537(13) Uani 1 1 d . . . . .
C70A C 0.1068(4) 0.6045(2) 0.6430(2) 0.0495(11) Uani 1 1 d . . . . .
H70A H 0.119179 0.590577 0.679323 0.059 Uiso 1 1 calc R U . . .
C71A C 0.1061(4) 0.6739(2) 0.6110(2) 0.0479(11) Uani 1 1 d . . . . .
C72A C 0.0959(4) 0.6908(2) 0.55568(19) 0.0485(11) Uani 1 1 d . . . . .
C73A C 0.0817(5) 0.6414(3) 0.5341(2) 0.0609(14) Uani 1 1 d . . . . .
H73A H 0.076574 0.653728 0.497601 0.073 Uiso 1 1 calc R U . . .
C74A C 0.0753(5) 0.5739(3) 0.5675(2) 0.0562(13) Uani 1 1 d . . . . .
C75A C 0.0404(4) 0.4619(2) 0.6033(2) 0.0515(11) Uani 1 1 d . . . . .
C76A C -0.0027(4) 0.3987(2) 0.6122(2) 0.0454(10) Uani 1 1 d . . . . .
H76A H -0.019692 0.385093 0.584220 0.054 Uiso 1 1 calc R U . . .
C81 C 0.2659(10) 0.4352(5) 0.9618(5) 0.085(3) Uani 0.683(13) 1 d D U P A 2
H81A H 0.328066 0.415317 0.988921 0.102 Uiso 0.683(13) 1 calc R U P A 2
H81B H 0.260850 0.402139 0.943842 0.102 Uiso 0.683(13) 1 calc R U P A 2
C82 C 0.1493(10) 0.4486(6) 0.9861(5) 0.108(4) Uani 0.683(13) 1 d D U P A 2
H82A H 0.091261 0.474336 0.958450 0.162 Uiso 0.683(13) 1 calc R U P A 2
H82B H 0.158605 0.476244 1.007594 0.162 Uiso 0.683(13) 1 calc R U P A 2
H82C H 0.124153 0.403864 1.007614 0.162 Uiso 0.683(13) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.091(3) . ?
Pd1 N2 2.081(3) . ?
Pd1 N3 1.947(3) . ?
Pd1 C71 2.035(4) . ?
Pd2 N5 2.053(4) . ?
Pd2 N6 2.070(4) . ?
Pd2 N7 1.960(4) . ?
Pd2 C33 2.048(4) . ?
N1 C19 1.402(5) . ?
N1 C22 1.349(5) . ?
N2 C10 1.364(5) . ?
N2 C13 1.366(5) . ?
N3 C1 1.337(5) . ?
N3 C4 1.384(5) . ?
N4 H4 0.8800 . ?
N4 C74 1.400(6) . ?
N4 C75 1.379(6) . ?
N5 C57 1.417(6) . ?
N5 C60 1.362(6) . ?
N6 C48 1.344(7) . ?
N6 C55 1.365(6) . ?
N7 C39 1.327(6) . ?
N7 C42 1.381(6) . ?
N8 H8 0.8800 . ?
N8 C36 1.402(6) . ?
N8 C37 1.379(6) . ?
C1 C2 1.457(6) . ?
C1 C72 1.447(6) . ?
C2 C3 1.368(6) . ?
C2 C5 1.513(6) . ?
C02E H02A 0.9900 . ?
C02E H02B 0.9900 . ?
C02E C12 1.514(5) . ?
C02E C17 1.513(7) . ?
C3 C4 1.463(6) . ?
C3 C7 1.489(6) . ?
C4 C9 1.363(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C16 1.496(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(6) . ?
C10 C11 1.435(6) . ?
C11 C12 1.370(6) . ?
C11 C14 1.499(5) . ?
C12 C13 1.433(5) . ?
C13 C18 1.397(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.541(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.376(5) . ?
C19 C20 1.433(5) . ?
C20 C21 1.363(6) . ?
C20 C23 1.503(6) . ?
C21 C22 1.444(6) . ?
C21 C25 1.507(6) . ?
C22 C27 1.477(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.492(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.416(6) . ?
C27 C38 1.378(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(7) . ?
C30 C31 1.457(6) . ?
C30 C37 1.415(7) . ?
C31 C32 1.384(7) . ?
C31 C36 1.398(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(7) . ?
C33 C34 1.462(7) . ?
C34 C35 1.388(6) . ?
C34 C39 1.453(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(7) . ?
C37 C38 1.394(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.448(7) . ?
C40 C41 1.378(6) . ?
C40 C43 1.505(7) . ?
C41 C42 1.463(7) . ?
C41 C45 1.498(7) . ?
C42 C47 1.369(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.523(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.494(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.419(8) . ?
C48 C49 1.443(7) . ?
C49 C50 1.376(9) . ?
C49 C51 1.535(9) . ?
C49 C81 1.516(8) . ?
C50 C53 1.520(7) . ?
C50 C55 1.439(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.549(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.508(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.400(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.370(7) . ?
C57 C58 1.443(7) . ?
C58 C59 1.379(7) . ?
C58 C61 1.506(7) . ?
C59 C60 1.443(7) . ?
C59 C63 1.513(8) . ?
C60 C65 1.457(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.518(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.537(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.407(7) . ?
C65 C76 1.401(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.390(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.390(7) . ?
C68 C69 1.418(6) . ?
C68 C75 1.421(6) . ?
C69 C70 1.392(6) . ?
C69 C74 1.415(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(6) . ?
C71 C72 1.436(6) . ?
C72 C73 1.393(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.375(7) . ?
C75 C76 1.369(6) . ?
C76 H76 0.9500 . ?
Pd1A N1A 2.085(4) . ?
Pd1A N2A 2.075(4) . ?
Pd1A N3A 1.963(4) . ?
Pd1A C71A 2.040(4) . ?
Pd2A N5A 2.095(3) . ?
Pd2A N6A 2.082(3) . ?
Pd2A N7A 1.959(3) . ?
Pd2A C33A 2.037(4) . ?
N1A C19A 1.405(6) . ?
N1A C22A 1.356(6) . ?
N2A C10A 1.353(6) . ?
N2A C13A 1.368(6) . ?
N3A C1A 1.330(6) . ?
N3A C4A 1.392(6) . ?
N4A H4A 0.8800 . ?
N4A C74A 1.378(6) . ?
N4A C75A 1.373(7) . ?
N5A C57A 1.403(5) . ?
N5A C60A 1.351(5) . ?
N6A C48A 1.363(5) . ?
N6A C55A 1.358(5) . ?
N7A C39A 1.329(5) . ?
N7A C42A 1.390(5) . ?
N8A H8A 0.8800 . ?
N8A C36A 1.391(5) . ?
N8A C37A 1.378(6) . ?
C1A C2A 1.443(7) . ?
C1A C72A 1.452(6) . ?
C2A C3A 1.372(7) . ?
C2A C5A 1.504(7) . ?
C3A C4A 1.443(7) . ?
C3A C7A 1.524(8) . ?
C4A C9A 1.369(7) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.516(8) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.444(11) . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C8 C12A 1.505(6) . ?
C8 C17A 1.514(8) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.418(7) . ?
C10A C11A 1.444(7) . ?
C11A C12A 1.362(8) . ?
C11A C14A 1.513(7) . ?
C12A C13A 1.437(6) . ?
C13A C18A 1.401(7) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.507(10) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.373(6) . ?
C19A C20A 1.439(7) . ?
C20A C21A 1.369(7) . ?
C20A C23A 1.510(7) . ?
C21A C22A 1.436(7) . ?
C21A C25A 1.540(8) . ?
C22A C27A 1.464(6) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.526(10) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.397(12) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A C28A 1.416(7) . ?
C27A C38A 1.387(7) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.374(6) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.384(6) . ?
C30A C31A 1.441(6) . ?
C30A C37A 1.418(6) . ?
C31A C32A 1.395(6) . ?
C31A C36A 1.413(6) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.382(6) . ?
C33A C34A 1.433(6) . ?
C34A C35A 1.393(6) . ?
C34A C39A 1.457(6) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.392(6) . ?
C37A C38A 1.388(6) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.449(6) . ?
C40A C41A 1.373(6) . ?
C40A C43A 1.511(5) . ?
C41A C42A 1.461(6) . ?
C41A C45A 1.491(6) . ?
C42A C47A 1.354(6) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.517(6) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.498(7) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.425(6) . ?
C48A C49A 1.437(6) . ?
C49A C50A 1.372(6) . ?
C49A C51A 1.503(6) . ?
C50A C53A 1.511(6) . ?
C50A C55A 1.443(5) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.489(8) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.505(8) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A C56A 1.396(6) . ?
C56A H56A 0.9500 . ?
C56A C57A 1.376(5) . ?
C57A C58A 1.434(5) . ?
C58A C59A 1.365(6) . ?
C58A C61A 1.511(5) . ?
C59A C60A 1.443(6) . ?
C59A C63A 1.513(5) . ?
C60A C65A 1.467(5) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.516(7) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.512(7) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A C66A 1.414(6) . ?
C65A C76A 1.385(7) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.379(6) . ?
C67A H67A 0.9500 . ?
C67A C68A 1.373(7) . ?
C68A C69A 1.461(6) . ?
C68A C75A 1.410(7) . ?
C69A C70A 1.408(7) . ?
C69A C74A 1.400(8) . ?
C70A H70A 0.9500 . ?
C70A C71A 1.385(6) . ?
C71A C72A 1.446(7) . ?
C72A C73A 1.388(6) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.378(7) . ?
C75A C76A 1.397(6) . ?
C76A H76A 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.549(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

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 Pd1 N1 90.29(12) . . ?
N3 Pd1 N1 172.51(15) . . ?
N3 Pd1 N2 88.01(13) . . ?
N3 Pd1 C71 79.42(15) . . ?
C71 Pd1 N1 103.66(14) . . ?
C71 Pd1 N2 162.66(14) . . ?
N5 Pd2 N6 89.96(16) . . ?
N7 Pd2 N5 170.15(17) . . ?
N7 Pd2 N6 87.90(16) . . ?
N7 Pd2 C33 80.17(18) . . ?
C33 Pd2 N5 103.58(19) . . ?
C33 Pd2 N6 163.93(18) . . ?
C19 N1 Pd1 119.8(2) . . ?
C22 N1 Pd1 134.8(3) . . ?
C22 N1 C19 105.3(3) . . ?
C10 N2 Pd1 127.3(3) . . ?
C10 N2 C13 106.9(3) . . ?
C13 N2 Pd1 123.3(3) . . ?
C1 N3 Pd1 119.9(3) . . ?
C1 N3 C4 109.1(3) . . ?
C4 N3 Pd1 130.9(3) . . ?
C74 N4 H4 125.5 . . ?
C75 N4 H4 125.5 . . ?
C75 N4 C74 109.0(4) . . ?
C57 N5 Pd2 121.0(3) . . ?
C60 N5 Pd2 134.0(3) . . ?
C60 N5 C57 105.0(4) . . ?
C48 N6 Pd2 126.9(3) . . ?
C48 N6 C55 107.3(4) . . ?
C55 N6 Pd2 123.0(3) . . ?
C39 N7 Pd2 118.9(3) . . ?
C39 N7 C42 109.2(4) . . ?
C42 N7 Pd2 129.5(3) . . ?
C36 N8 H8 125.7 . . ?
C37 N8 H8 125.7 . . ?
C37 N8 C36 108.5(4) . . ?
N3 C1 C2 109.6(4) . . ?
N3 C1 C72 113.9(4) . . ?
C72 C1 C2 136.3(4) . . ?
C1 C2 C5 127.2(4) . . ?
C3 C2 C1 106.5(4) . . ?
C3 C2 C5 126.3(4) . . ?
H02A C02E H02B 108.0 . . ?
C12 C02E H02A 109.3 . . ?
C12 C02E H02B 109.3 . . ?
C17 C02E H02A 109.3 . . ?
C17 C02E H02B 109.3 . . ?
C17 C02E C12 111.6(4) . . ?
C2 C3 C4 107.2(4) . . ?
C2 C3 C7 128.7(4) . . ?
C4 C3 C7 124.0(4) . . ?
N3 C4 C3 107.5(4) . . ?
C9 C4 N3 123.4(4) . . ?
C9 C4 C3 128.8(4) . . ?
C2 C5 H5A 109.1 . . ?
C2 C5 H5B 109.1 . . ?
C2 C5 C6 112.4(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.1 . . ?
C3 C7 H7B 109.1 . . ?
C3 C7 C16 112.7(4) . . ?
H7A C7 H7B 107.8 . . ?
C16 C7 H7A 109.1 . . ?
C16 C7 H7B 109.1 . . ?
C4 C9 H9 116.8 . . ?
C4 C9 C10 126.4(4) . . ?
C10 C9 H9 116.8 . . ?
N2 C10 C9 122.9(4) . . ?
N2 C10 C11 109.8(3) . . ?
C9 C10 C11 126.5(4) . . ?
C10 C11 C14 125.8(4) . . ?
C12 C11 C10 106.7(3) . . ?
C12 C11 C14 127.5(4) . . ?
C11 C12 C02E 127.9(4) . . ?
C11 C12 C13 106.6(3) . . ?
C13 C12 C02E 125.3(4) . . ?
N2 C13 C12 109.9(3) . . ?
N2 C13 C18 122.3(3) . . ?
C18 C13 C12 127.5(4) . . ?
C11 C14 H14A 109.4 . . ?
C11 C14 H14B 109.4 . . ?
C11 C14 C15 111.0(4) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C02E C17 H17A 109.5 . . ?
C02E C17 H17B 109.5 . . ?
C02E C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18 115.3 . . ?
C19 C18 C13 129.3(4) . . ?
C19 C18 H18 115.3 . . ?
N1 C19 C20 109.8(3) . . ?
C18 C19 N1 126.5(3) . . ?
C18 C19 C20 123.0(4) . . ?
C19 C20 C23 124.1(4) . . ?
C21 C20 C19 107.1(4) . . ?
C21 C20 C23 128.6(4) . . ?
C20 C21 C22 106.2(3) . . ?
C20 C21 C25 126.0(4) . . ?
C22 C21 C25 127.4(4) . . ?
N1 C22 C21 111.5(4) . . ?
N1 C22 C27 123.1(4) . . ?
C21 C22 C27 125.3(4) . . ?
C20 C23 H23A 108.8 . . ?
C20 C23 H23B 108.8 . . ?
C20 C23 C24 113.9(4) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 108.9 . . ?
C21 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C21 113.4(4) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 117.3(4) . . ?
C38 C27 C22 122.0(4) . . ?
C38 C27 C28 120.3(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 133.5(5) . . ?
C29 C30 C37 119.3(4) . . ?
C37 C30 C31 107.1(4) . . ?
C32 C31 C30 133.4(5) . . ?
C32 C31 C36 120.2(4) . . ?
C36 C31 C30 105.9(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(5) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 Pd2 131.5(4) . . ?
C32 C33 C34 116.8(4) . . ?
C34 C33 Pd2 111.7(3) . . ?
C35 C34 C33 122.3(4) . . ?
C35 C34 C39 124.5(5) . . ?
C39 C34 C33 113.2(4) . . ?
C34 C35 H35 121.4 . . ?
C34 C35 C36 117.3(5) . . ?
C36 C35 H35 121.4 . . ?
C31 C36 N8 109.6(4) . . ?
C35 C36 N8 128.5(5) . . ?
C35 C36 C31 121.8(4) . . ?
N8 C37 C30 108.6(4) . . ?
N8 C37 C38 129.3(5) . . ?
C38 C37 C30 121.4(5) . . ?
C27 C38 C37 118.2(5) . . ?
C27 C38 H38 120.9 . . ?
C37 C38 H38 120.9 . . ?
N7 C39 C34 114.1(4) . . ?
N7 C39 C40 110.1(4) . . ?
C40 C39 C34 135.8(4) . . ?
C39 C40 C43 126.1(4) . . ?
C41 C40 C39 106.5(4) . . ?
C41 C40 C43 127.2(5) . . ?
C40 C41 C42 106.6(4) . . ?
C40 C41 C45 129.0(5) . . ?
C42 C41 C45 124.4(4) . . ?
N7 C42 C41 107.7(4) . . ?
C47 C42 N7 122.4(5) . . ?
C47 C42 C41 129.8(5) . . ?
C40 C43 H43A 108.8 . . ?
C40 C43 H43B 108.8 . . ?
C40 C43 C44 113.6(4) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.1 . . ?
C41 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C41 112.6(5) . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47 117.1 . . ?
C42 C47 C48 125.8(5) . . ?
C48 C47 H47 117.1 . . ?
N6 C48 C47 123.3(5) . . ?
N6 C48 C49 110.2(5) . . ?
C47 C48 C49 126.4(5) . . ?
C48 C49 C51 126.9(9) . . ?
C48 C49 C81 122.7(7) . . ?
C50 C49 C48 106.5(5) . . ?
C50 C49 C51 122.1(9) . . ?
C50 C49 C81 130.2(7) . . ?
C49 C50 C53 130.2(5) . . ?
C49 C50 C55 106.0(5) . . ?
C55 C50 C53 123.8(6) . . ?
C49 C51 H51A 109.6 . . ?
C49 C51 H51B 109.6 . . ?
C49 C51 C52 110.1(13) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 108.7 . . ?
C50 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 C50 114.0(5) . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N6 C55 C50 110.1(5) . . ?
N6 C55 C56 123.1(4) . . ?
C56 C55 C50 126.7(5) . . ?
C55 C56 H56 115.9 . . ?
C57 C56 C55 128.2(5) . . ?
C57 C56 H56 115.9 . . ?
N5 C57 C58 109.8(4) . . ?
C56 C57 N5 125.7(5) . . ?
C56 C57 C58 123.8(4) . . ?
C57 C58 C61 125.9(5) . . ?
C59 C58 C57 106.7(4) . . ?
C59 C58 C61 126.9(5) . . ?
C58 C59 C60 106.5(5) . . ?
C58 C59 C63 125.6(5) . . ?
C60 C59 C63 127.7(5) . . ?
N5 C60 C59 111.8(4) . . ?
N5 C60 C65 121.7(5) . . ?
C59 C60 C65 126.5(5) . . ?
C58 C61 H61A 108.9 . . ?
C58 C61 H61B 108.9 . . ?
C58 C61 C62 113.4(6) . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 108.5 . . ?
C59 C63 H63B 108.5 . . ?
C59 C63 C64 115.0(5) . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C60 118.4(5) . . ?
C76 C65 C60 121.8(5) . . ?
C76 C65 C66 119.5(4) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.4(5) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 120.6 . . ?
C68 C67 C66 118.8(5) . . ?
C68 C67 H67 120.6 . . ?
C67 C68 C69 133.3(4) . . ?
C67 C68 C75 119.0(4) . . ?
C69 C68 C75 107.4(4) . . ?
C70 C69 C68 132.7(4) . . ?
C70 C69 C74 119.6(4) . . ?
C74 C69 C68 107.2(4) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.6(4) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 Pd1 128.6(3) . . ?
C70 C71 C72 117.5(4) . . ?
C72 C71 Pd1 113.5(3) . . ?
C71 C72 C1 112.7(4) . . ?
C73 C72 C1 125.0(4) . . ?
C73 C72 C71 122.3(4) . . ?
C72 C73 H73 121.1 . . ?
C74 C73 C72 117.7(4) . . ?
C74 C73 H73 121.1 . . ?
N4 C74 C69 108.0(4) . . ?
C73 C74 N4 130.4(4) . . ?
C73 C74 C69 121.6(4) . . ?
N4 C75 C68 108.1(4) . . ?
C76 C75 N4 129.6(4) . . ?
C76 C75 C68 122.1(5) . . ?
C65 C76 H76 120.7 . . ?
C75 C76 C65 118.6(5) . . ?
C75 C76 H76 120.7 . . ?
N2A Pd1A N1A 89.35(15) . . ?
N3A Pd1A N1A 168.40(17) . . ?
N3A Pd1A N2A 88.07(15) . . ?
N3A Pd1A C71A 79.40(18) . . ?
C71A Pd1A N1A 104.75(17) . . ?
C71A Pd1A N2A 164.41(18) . . ?
N6A Pd2A N5A 89.68(12) . . ?
N7A Pd2A N5A 172.45(14) . . ?
N7A Pd2A N6A 88.25(13) . . ?
N7A Pd2A C33A 79.14(15) . . ?
C33A Pd2A N5A 104.23(14) . . ?
C33A Pd2A N6A 163.03(14) . . ?
C19A N1A Pd1A 121.1(3) . . ?
C22A N1A Pd1A 132.8(3) . . ?
C22A N1A C19A 106.0(4) . . ?
C10A N2A Pd1A 126.4(3) . . ?
C10A N2A C13A 107.5(4) . . ?
C13A N2A Pd1A 124.4(3) . . ?
C1A N3A Pd1A 119.4(3) . . ?
C1A N3A C4A 108.1(4) . . ?
C4A N3A Pd1A 129.8(3) . . ?
C74A N4A H4A 125.0 . . ?
C75A N4A H4A 125.0 . . ?
C75A N4A C74A 110.0(4) . . ?
C57A N5A Pd2A 120.1(2) . . ?
C60A N5A Pd2A 134.4(3) . . ?
C60A N5A C57A 105.6(3) . . ?
C48A N6A Pd2A 126.9(3) . . ?
C55A N6A Pd2A 123.1(3) . . ?
C55A N6A C48A 107.0(3) . . ?
C39A N7A Pd2A 120.3(3) . . ?
C39A N7A C42A 109.2(3) . . ?
C42A N7A Pd2A 130.3(3) . . ?
C36A N8A H8A 125.4 . . ?
C37A N8A H8A 125.4 . . ?
C37A N8A C36A 109.2(3) . . ?
N3A C1A C2A 110.8(4) . . ?
N3A C1A C72A 113.3(4) . . ?
C2A C1A C72A 135.8(4) . . ?
C1A C2A C5A 127.0(4) . . ?
C3A C2A C1A 105.7(4) . . ?
C3A C2A C5A 127.2(5) . . ?
C2A C3A C4A 107.8(5) . . ?
C2A C3A C7A 127.5(5) . . ?
C4A C3A C7A 124.6(4) . . ?
N3A C4A C3A 107.6(4) . . ?
C9A C4A N3A 122.1(5) . . ?
C9A C4A C3A 130.3(5) . . ?
C2A C5A H5AA 108.9 . . ?
C2A C5A H5AB 108.9 . . ?
C2A C5A C6A 113.5(4) . . ?
H5AA C5A H5AB 107.7 . . ?
C6A C5A H5AA 108.9 . . ?
C6A C5A H5AB 108.9 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3A C7A H7AA 110.0 . . ?
C3A C7A H7AB 110.0 . . ?
H7AA C7A H7AB 108.4 . . ?
C8A C7A C3A 108.4(7) . . ?
C8A C7A H7AA 110.0 . . ?
C8A C7A H7AB 110.0 . . ?
H8B C8 H8C 108.0 . . ?
C12A C8 H8B 109.3 . . ?
C12A C8 H8C 109.3 . . ?
C12A C8 C17A 111.5(5) . . ?
C17A C8 H8B 109.3 . . ?
C17A C8 H8C 109.3 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9A 117.0 . . ?
C4A C9A C10A 126.1(5) . . ?
C10A C9A H9A 117.0 . . ?
N2A C10A C9A 124.0(4) . . ?
N2A C10A C11A 109.4(5) . . ?
C9A C10A C11A 126.7(5) . . ?
C10A C11A C14A 124.5(5) . . ?
C12A C11A C10A 107.1(4) . . ?
C12A C11A C14A 128.4(5) . . ?
C11A C12A C8 127.6(5) . . ?
C11A C12A C13A 106.4(4) . . ?
C13A C12A C8 125.8(5) . . ?
N2A C13A C12A 109.6(4) . . ?
N2A C13A C18A 122.7(4) . . ?
C18A C13A C12A 127.4(4) . . ?
C11A C14A H14C 108.9 . . ?
C11A C14A H14D 108.9 . . ?
H14C C14A H14D 107.8 . . ?
C15A C14A C11A 113.2(6) . . ?
C15A C14A H14C 108.9 . . ?
C15A C14A H14D 108.9 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C8 C17A H17D 109.5 . . ?
C8 C17A H17E 109.5 . . ?
C8 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C18A H18A 115.8 . . ?
C19A C18A C13A 128.4(4) . . ?
C19A C18A H18A 115.8 . . ?
N1A C19A C20A 109.2(4) . . ?
C18A C19A N1A 126.4(4) . . ?
C18A C19A C20A 123.5(4) . . ?
C19A C20A C23A 125.3(5) . . ?
C21A C20A C19A 106.8(4) . . ?
C21A C20A C23A 127.5(5) . . ?
C20A C21A C22A 107.0(4) . . ?
C20A C21A C25A 126.1(5) . . ?
C22A C21A C25A 126.1(5) . . ?
N1A C22A C21A 110.8(4) . . ?
N1A C22A C27A 122.5(4) . . ?
C21A C22A C27A 126.7(4) . . ?
C20A C23A H23C 109.0 . . ?
C20A C23A H23D 109.0 . . ?
C20A C23A C24A 112.9(6) . . ?
H23C C23A H23D 107.8 . . ?
C24A C23A H23C 109.0 . . ?
C24A C23A H23D 109.0 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21A C25A H25C 108.4 . . ?
C21A C25A H25D 108.4 . . ?
H25C C25A H25D 107.5 . . ?
C26A C25A C21A 115.4(8) . . ?
C26A C25A H25C 108.4 . . ?
C26A C25A H25D 108.4 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C28A C27A C22A 118.9(4) . . ?
C38A C27A C22A 120.9(4) . . ?
C38A C27A C28A 120.0(4) . . ?
C27A C28A H28A 119.6 . . ?
C29A C28A C27A 120.8(4) . . ?
C29A C28A H28A 119.6 . . ?
C28A C29A H29A 120.1 . . ?
C28A C29A C30A 119.8(4) . . ?
C30A C29A H29A 120.1 . . ?
C29A C30A C31A 134.0(4) . . ?
C29A C30A C37A 119.2(4) . . ?
C37A C30A C31A 106.6(4) . . ?
C32A C31A C30A 132.2(4) . . ?
C32A C31A C36A 120.5(4) . . ?
C36A C31A C30A 106.8(4) . . ?
C31A C32A H32A 119.7 . . ?
C33A C32A C31A 120.6(4) . . ?
C33A C32A H32A 119.7 . . ?
C32A C33A Pd2A 128.3(3) . . ?
C32A C33A C34A 117.8(4) . . ?
C34A C33A Pd2A 113.7(3) . . ?
C33A C34A C39A 112.9(4) . . ?
C35A C34A C33A 122.3(4) . . ?
C35A C34A C39A 124.7(4) . . ?
C34A C35A H35A 121.0 . . ?
C36A C35A C34A 118.1(4) . . ?
C36A C35A H35A 121.0 . . ?
N8A C36A C31A 108.5(4) . . ?
N8A C36A C35A 131.2(4) . . ?
C35A C36A C31A 120.3(4) . . ?
N8A C37A C30A 108.7(4) . . ?
N8A C37A C38A 129.9(4) . . ?
C38A C37A C30A 121.2(4) . . ?
C27A C38A C37A 118.6(4) . . ?
C27A C38A H38A 120.7 . . ?
C37A C38A H38A 120.7 . . ?
N7A C39A C34A 113.5(4) . . ?
N7A C39A C40A 109.9(4) . . ?
C40A C39A C34A 136.5(4) . . ?
C39A C40A C43A 127.4(4) . . ?
C41A C40A C39A 106.5(3) . . ?
C41A C40A C43A 126.1(4) . . ?
C40A C41A C42A 107.2(4) . . ?
C40A C41A C45A 128.6(4) . . ?
C42A C41A C45A 124.2(4) . . ?
N7A C42A C41A 107.1(3) . . ?
C47A C42A N7A 123.5(4) . . ?
C47A C42A C41A 129.1(4) . . ?
C40A C43A H43C 108.9 . . ?
C40A C43A H43D 108.9 . . ?
C40A C43A C44A 113.3(4) . . ?
H43C C43A H43D 107.7 . . ?
C44A C43A H43C 108.9 . . ?
C44A C43A H43D 108.9 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C41A C45A H45C 109.0 . . ?
C41A C45A H45D 109.0 . . ?
C41A C45A C46A 113.0(4) . . ?
H45C C45A H45D 107.8 . . ?
C46A C45A H45C 109.0 . . ?
C46A C45A H45D 109.0 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C42A C47A H47A 116.7 . . ?
C42A C47A C48A 126.5(4) . . ?
C48A C47A H47A 116.7 . . ?
N6A C48A C47A 123.2(4) . . ?
N6A C48A C49A 109.9(3) . . ?
C47A C48A C49A 126.1(4) . . ?
C48A C49A C51A 126.0(4) . . ?
C50A C49A C48A 106.7(4) . . ?
C50A C49A C51A 127.2(4) . . ?
C49A C50A C53A 128.3(4) . . ?
C49A C50A C55A 106.1(4) . . ?
C55A C50A C53A 125.5(4) . . ?
C49A C51A H51C 109.2 . . ?
C49A C51A H51D 109.2 . . ?
H51C C51A H51D 107.9 . . ?
C52A C51A C49A 111.9(4) . . ?
C52A C51A H51C 109.2 . . ?
C52A C51A H51D 109.2 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C50A C53A H53C 109.0 . . ?
C50A C53A H53D 109.0 . . ?
H53C C53A H53D 107.8 . . ?
C54A C53A C50A 112.7(4) . . ?
C54A C53A H53C 109.0 . . ?
C54A C53A H53D 109.0 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
N6A C55A C50A 110.1(4) . . ?
N6A C55A C56A 123.3(3) . . ?
C56A C55A C50A 126.4(4) . . ?
C55A C56A H56A 115.6 . . ?
C57A C56A C55A 128.8(4) . . ?
C57A C56A H56A 115.6 . . ?
N5A C57A C58A 109.7(3) . . ?
C56A C57A N5A 126.1(3) . . ?
C56A C57A C58A 123.2(3) . . ?
C57A C58A C61A 124.9(3) . . ?
C59A C58A C57A 106.9(3) . . ?
C59A C58A C61A 128.1(4) . . ?
C58A C59A C60A 106.5(3) . . ?
C58A C59A C63A 125.2(4) . . ?
C60A C59A C63A 127.9(4) . . ?
N5A C60A C59A 111.2(3) . . ?
N5A C60A C65A 122.4(3) . . ?
C59A C60A C65A 126.4(4) . . ?
C58A C61A H61C 108.9 . . ?
C58A C61A H61D 108.9 . . ?
C58A C61A C62A 113.4(4) . . ?
H61C C61A H61D 107.7 . . ?
C62A C61A H61C 108.9 . . ?
C62A C61A H61D 108.9 . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C59A C63A H63C 109.1 . . ?
C59A C63A H63D 109.1 . . ?
H63C C63A H63D 107.8 . . ?
C64A C63A C59A 112.7(4) . . ?
C64A C63A H63C 109.1 . . ?
C64A C63A H63D 109.1 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C66A C65A C60A 118.1(4) . . ?
C76A C65A C60A 121.8(4) . . ?
C76A C65A C66A 119.7(4) . . ?
C65A C66A H66A 119.5 . . ?
C67A C66A C65A 121.0(5) . . ?
C67A C66A H66A 119.5 . . ?
C66A C67A H67A 120.2 . . ?
C68A C67A C66A 119.6(5) . . ?
C68A C67A H67A 120.2 . . ?
C67A C68A C69A 134.2(5) . . ?
C67A C68A C75A 119.6(4) . . ?
C75A C68A C69A 105.9(5) . . ?
C70A C69A C68A 131.8(5) . . ?
C74A C69A C68A 106.9(4) . . ?
C74A C69A C70A 121.0(4) . . ?
C69A C70A H70A 120.2 . . ?
C71A C70A C69A 119.5(5) . . ?
C71A C70A H70A 120.2 . . ?
C70A C71A Pd1A 129.7(4) . . ?
C70A C71A C72A 117.6(4) . . ?
C72A C71A Pd1A 112.7(3) . . ?
C71A C72A C1A 113.3(4) . . ?
C73A C72A C1A 123.9(5) . . ?
C73A C72A C71A 122.8(4) . . ?
C72A C73A H73A 121.2 . . ?
C74A C73A C72A 117.7(5) . . ?
C74A C73A H73A 121.2 . . ?
N4A C74A C69A 108.3(4) . . ?
C73A C74A N4A 130.4(5) . . ?
C73A C74A C69A 121.3(5) . . ?
N4A C75A C68A 108.6(4) . . ?
N4A C75A C76A 130.0(5) . . ?
C76A C75A C68A 121.2(5) . . ?
C65A C76A C75A 118.4(5) . . ?
C65A C76A H76A 120.8 . . ?
C75A C76A H76A 120.8 . . ?
C49 C81 H81A 110.6 . . ?
C49 C81 H81B 110.6 . . ?
C49 C81 C82 105.7(8) . . ?
H81A C81 H81B 108.7 . . ?
C82 C81 H81A 110.6 . . ?
C82 C81 H81B 110.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 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
Pd1 N1 C19 C18 -9.7(6) . . . . ?
Pd1 N1 C19 C20 179.8(3) . . . . ?
Pd1 N1 C22 C21 178.2(3) . . . . ?
Pd1 N1 C22 C27 -5.1(7) . . . . ?
Pd1 N2 C10 C9 -5.8(6) . . . . ?
Pd1 N2 C10 C11 164.5(3) . . . . ?
Pd1 N2 C13 C12 -163.9(3) . . . . ?
Pd1 N2 C13 C18 21.3(6) . . . . ?
Pd1 N3 C1 C2 -177.3(3) . . . . ?
Pd1 N3 C1 C72 6.5(5) . . . . ?
Pd1 N3 C4 C3 176.1(3) . . . . ?
Pd1 N3 C4 C9 -9.9(7) . . . . ?
Pd1 C71 C72 C1 -4.6(5) . . . . ?
Pd1 C71 C72 C73 177.8(4) . . . . ?
Pd2 N5 C57 C56 -12.2(7) . . . . ?
Pd2 N5 C57 C58 177.0(3) . . . . ?
Pd2 N5 C60 C59 -179.3(4) . . . . ?
Pd2 N5 C60 C65 0.9(8) . . . . ?
Pd2 N6 C48 C47 -14.1(9) . . . . ?
Pd2 N6 C48 C49 162.6(4) . . . . ?
Pd2 N6 C55 C50 -162.2(4) . . . . ?
Pd2 N6 C55 C56 22.6(7) . . . . ?
Pd2 N7 C39 C34 16.0(5) . . . . ?
Pd2 N7 C39 C40 -163.5(3) . . . . ?
Pd2 N7 C42 C41 161.1(3) . . . . ?
Pd2 N7 C42 C47 -21.5(8) . . . . ?
Pd2 C33 C34 C35 178.5(4) . . . . ?
Pd2 C33 C34 C39 -1.2(5) . . . . ?
N1 C19 C20 C21 3.0(5) . . . . ?
N1 C19 C20 C23 178.6(4) . . . . ?
N1 C22 C27 C28 -131.0(4) . . . . ?
N1 C22 C27 C38 42.3(7) . . . . ?
N2 C10 C11 C12 -3.1(5) . . . . ?
N2 C10 C11 C14 175.2(4) . . . . ?
N2 C13 C18 C19 5.1(7) . . . . ?
N3 C1 C2 C3 1.5(5) . . . . ?
N3 C1 C2 C5 -178.0(4) . . . . ?
N3 C1 C72 C71 -0.9(6) . . . . ?
N3 C1 C72 C73 176.6(4) . . . . ?
N3 C4 C9 C10 -1.9(7) . . . . ?
N4 C75 C76 C65 173.4(5) . . . . ?
N5 C57 C58 C59 4.9(6) . . . . ?
N5 C57 C58 C61 177.3(5) . . . . ?
N5 C60 C65 C66 -138.1(5) . . . . ?
N5 C60 C65 C76 35.8(8) . . . . ?
N6 C48 C49 C50 -2.3(8) . . . . ?
N6 C48 C49 C51 -158.6(9) . . . . ?
N6 C48 C49 C81 170.1(7) . . . . ?
N6 C55 C56 C57 2.9(9) . . . . ?
N7 C39 C40 C41 0.0(6) . . . . ?
N7 C39 C40 C43 176.0(5) . . . . ?
N7 C42 C47 C48 2.8(10) . . . . ?
N8 C37 C38 C27 172.0(4) . . . . ?
C1 N3 C4 C3 1.0(5) . . . . ?
C1 N3 C4 C9 175.0(4) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C7 179.8(4) . . . . ?
C1 C2 C5 C6 -81.2(6) . . . . ?
C1 C72 C73 C74 -173.9(4) . . . . ?
C2 C1 C72 C71 -175.7(5) . . . . ?
C2 C1 C72 C73 1.8(8) . . . . ?
C2 C3 C4 N3 0.0(5) . . . . ?
C2 C3 C4 C9 -173.6(5) . . . . ?
C2 C3 C7 C16 -92.3(6) . . . . ?
C02E C12 C13 N2 174.1(4) . . . . ?
C02E C12 C13 C18 -11.4(7) . . . . ?
C3 C2 C5 C6 99.4(5) . . . . ?
C3 C4 C9 C10 170.8(4) . . . . ?
C4 N3 C1 C2 -1.5(5) . . . . ?
C4 N3 C1 C72 -177.7(4) . . . . ?
C4 C3 C7 C16 88.5(6) . . . . ?
C4 C9 C10 N2 9.5(7) . . . . ?
C4 C9 C10 C11 -159.0(5) . . . . ?
C5 C2 C3 C4 178.6(4) . . . . ?
C5 C2 C3 C7 -0.7(8) . . . . ?
C7 C3 C4 N3 179.4(4) . . . . ?
C7 C3 C4 C9 5.8(8) . . . . ?
C9 C10 C11 C12 166.7(4) . . . . ?
C9 C10 C11 C14 -15.0(7) . . . . ?
C10 N2 C13 C12 -1.1(5) . . . . ?
C10 N2 C13 C18 -175.8(4) . . . . ?
C10 C11 C12 C02E -172.5(4) . . . . ?
C10 C11 C12 C13 2.3(5) . . . . ?
C10 C11 C14 C15 -92.1(6) . . . . ?
C11 C12 C13 N2 -0.9(5) . . . . ?
C11 C12 C13 C18 173.6(4) . . . . ?
C12 C11 C14 C15 85.9(6) . . . . ?
C12 C13 C18 C19 -168.7(4) . . . . ?
C13 N2 C10 C9 -167.7(4) . . . . ?
C13 N2 C10 C11 2.5(5) . . . . ?
C13 C18 C19 N1 -11.3(7) . . . . ?
C13 C18 C19 C20 158.0(4) . . . . ?
C14 C11 C12 C02E 9.2(8) . . . . ?
C14 C11 C12 C13 -175.9(4) . . . . ?
C17 C02E C12 C11 87.2(6) . . . . ?
C17 C02E C12 C13 -86.7(5) . . . . ?
C18 C19 C20 C21 -167.9(4) . . . . ?
C18 C19 C20 C23 7.7(7) . . . . ?
C19 N1 C22 C21 0.5(5) . . . . ?
C19 N1 C22 C27 177.2(4) . . . . ?
C19 C20 C21 C22 -2.5(5) . . . . ?
C19 C20 C21 C25 169.9(4) . . . . ?
C19 C20 C23 C24 -79.7(6) . . . . ?
C20 C21 C22 N1 1.3(5) . . . . ?
C20 C21 C22 C27 -175.3(4) . . . . ?
C20 C21 C25 C26 -93.4(6) . . . . ?
C21 C20 C23 C24 94.9(6) . . . . ?
C21 C22 C27 C28 45.2(6) . . . . ?
C21 C22 C27 C38 -141.5(5) . . . . ?
C22 N1 C19 C18 168.4(4) . . . . ?
C22 N1 C19 C20 -2.1(5) . . . . ?
C22 C21 C25 C26 77.4(6) . . . . ?
C22 C27 C28 C29 168.1(4) . . . . ?
C22 C27 C38 C37 -168.6(4) . . . . ?
C23 C20 C21 C22 -177.9(4) . . . . ?
C23 C20 C21 C25 -5.4(8) . . . . ?
C25 C21 C22 N1 -171.0(4) . . . . ?
C25 C21 C22 C27 12.4(8) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C28 C27 C38 C37 4.6(6) . . . . ?
C28 C29 C30 C31 -168.6(5) . . . . ?
C28 C29 C30 C37 6.8(7) . . . . ?
C29 C30 C31 C32 5.0(9) . . . . ?
C29 C30 C31 C36 176.3(5) . . . . ?
C29 C30 C37 N8 -179.6(4) . . . . ?
C29 C30 C37 C38 -7.7(6) . . . . ?
C30 C31 C32 C33 166.9(5) . . . . ?
C30 C31 C36 N8 2.4(5) . . . . ?
C30 C31 C36 C35 -174.1(4) . . . . ?
C30 C37 C38 C27 1.9(6) . . . . ?
C31 C30 C37 N8 -3.1(5) . . . . ?
C31 C30 C37 C38 168.9(4) . . . . ?
C31 C32 C33 Pd2 -176.0(3) . . . . ?
C31 C32 C33 C34 5.0(7) . . . . ?
C32 C31 C36 N8 175.0(4) . . . . ?
C32 C31 C36 C35 -1.4(7) . . . . ?
C32 C33 C34 C35 -2.3(7) . . . . ?
C32 C33 C34 C39 177.9(4) . . . . ?
C33 C34 C35 C36 -2.1(7) . . . . ?
C33 C34 C39 N7 -8.9(6) . . . . ?
C33 C34 C39 C40 170.4(5) . . . . ?
C34 C35 C36 N8 -171.7(4) . . . . ?
C34 C35 C36 C31 4.0(7) . . . . ?
C34 C39 C40 C41 -179.4(5) . . . . ?
C34 C39 C40 C43 -3.4(9) . . . . ?
C35 C34 C39 N7 171.3(4) . . . . ?
C35 C34 C39 C40 -9.3(9) . . . . ?
C36 N8 C37 C30 4.6(5) . . . . ?
C36 N8 C37 C38 -166.5(4) . . . . ?
C36 C31 C32 C33 -3.4(7) . . . . ?
C37 N8 C36 C31 -4.3(5) . . . . ?
C37 N8 C36 C35 171.8(5) . . . . ?
C37 C30 C31 C32 -170.8(5) . . . . ?
C37 C30 C31 C36 0.4(5) . . . . ?
C38 C27 C28 C29 -5.3(7) . . . . ?
C39 N7 C42 C41 -0.4(6) . . . . ?
C39 N7 C42 C47 176.9(5) . . . . ?
C39 C34 C35 C36 177.6(4) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C39 C40 C41 C45 -179.3(5) . . . . ?
C39 C40 C43 C44 -68.1(7) . . . . ?
C40 C41 C42 N7 0.4(6) . . . . ?
C40 C41 C42 C47 -176.7(6) . . . . ?
C40 C41 C45 C46 95.8(7) . . . . ?
C41 C40 C43 C44 107.0(6) . . . . ?
C41 C42 C47 C48 179.5(6) . . . . ?
C42 N7 C39 C34 179.8(4) . . . . ?
C42 N7 C39 C40 0.3(6) . . . . ?
C42 C41 C45 C46 -83.1(7) . . . . ?
C42 C47 C48 N6 15.2(10) . . . . ?
C42 C47 C48 C49 -160.9(7) . . . . ?
C43 C40 C41 C42 -176.2(5) . . . . ?
C43 C40 C41 C45 4.8(9) . . . . ?
C45 C41 C42 N7 179.5(5) . . . . ?
C45 C41 C42 C47 2.4(9) . . . . ?
C47 C48 C49 C50 174.3(6) . . . . ?
C47 C48 C49 C51 17.9(13) . . . . ?
C47 C48 C49 C81 -13.4(11) . . . . ?
C48 N6 C55 C50 -0.1(6) . . . . ?
C48 N6 C55 C56 -175.3(5) . . . . ?
C48 C49 C50 C53 -177.9(6) . . . . ?
C48 C49 C50 C55 2.1(7) . . . . ?
C48 C49 C51 C52 -80.6(18) . . . . ?
C48 C49 C81 C82 85.3(11) . . . . ?
C49 C50 C53 C54 -102.0(8) . . . . ?
C49 C50 C55 N6 -1.3(7) . . . . ?
C49 C50 C55 C56 173.7(6) . . . . ?
C50 C49 C51 C52 126.4(14) . . . . ?
C50 C49 C81 C82 -104.3(11) . . . . ?
C50 C55 C56 C57 -171.4(6) . . . . ?
C51 C49 C50 C53 -20.1(13) . . . . ?
C51 C49 C50 C55 159.8(9) . . . . ?
C53 C50 C55 N6 178.7(5) . . . . ?
C53 C50 C55 C56 -6.4(9) . . . . ?
C55 N6 C48 C47 -175.2(6) . . . . ?
C55 N6 C48 C49 1.4(7) . . . . ?
C55 C50 C53 C54 78.0(8) . . . . ?
C55 C56 C57 N5 -8.6(9) . . . . ?
C55 C56 C57 C58 160.9(5) . . . . ?
C56 C57 C58 C59 -166.0(5) . . . . ?
C56 C57 C58 C61 6.3(9) . . . . ?
C57 N5 C60 C59 2.5(6) . . . . ?
C57 N5 C60 C65 -177.3(5) . . . . ?
C57 C58 C59 C60 -3.2(6) . . . . ?
C57 C58 C59 C63 172.0(5) . . . . ?
C57 C58 C61 C62 -85.0(7) . . . . ?
C58 C59 C60 N5 0.5(7) . . . . ?
C58 C59 C60 C65 -179.7(5) . . . . ?
C58 C59 C63 C64 82.4(7) . . . . ?
C59 C58 C61 C62 85.9(8) . . . . ?
C59 C60 C65 C66 42.1(8) . . . . ?
C59 C60 C65 C76 -144.0(6) . . . . ?
C60 N5 C57 C56 166.2(5) . . . . ?
C60 N5 C57 C58 -4.5(6) . . . . ?
C60 C59 C63 C64 -103.3(7) . . . . ?
C60 C65 C66 C67 167.9(5) . . . . ?
C60 C65 C76 C75 -167.9(5) . . . . ?
C61 C58 C59 C60 -175.5(6) . . . . ?
C61 C58 C59 C63 -0.2(10) . . . . ?
C63 C59 C60 N5 -174.7(6) . . . . ?
C63 C59 C60 C65 5.1(10) . . . . ?
C65 C66 C67 C68 0.8(8) . . . . ?
C66 C65 C76 C75 6.0(7) . . . . ?
C66 C67 C68 C69 -168.9(5) . . . . ?
C66 C67 C68 C75 4.4(7) . . . . ?
C67 C68 C69 C70 4.4(9) . . . . ?
C67 C68 C69 C74 176.2(5) . . . . ?
C67 C68 C75 N4 -179.7(4) . . . . ?
C67 C68 C75 C76 -4.5(7) . . . . ?
C68 C69 C70 C71 171.8(4) . . . . ?
C68 C69 C74 N4 0.9(5) . . . . ?
C68 C69 C74 C73 -179.6(4) . . . . ?
C68 C75 C76 C65 -0.8(7) . . . . ?
C69 C68 C75 N4 -4.9(5) . . . . ?
C69 C68 C75 C76 170.4(4) . . . . ?
C69 C70 C71 Pd1 178.8(3) . . . . ?
C69 C70 C71 C72 6.5(6) . . . . ?
C70 C69 C74 N4 174.1(4) . . . . ?
C70 C69 C74 C73 -6.5(7) . . . . ?
C70 C71 C72 C1 168.8(4) . . . . ?
C70 C71 C72 C73 -8.7(6) . . . . ?
C71 C72 C73 C74 3.3(7) . . . . ?
C72 C1 C2 C3 176.5(5) . . . . ?
C72 C1 C2 C5 -3.0(8) . . . . ?
C72 C73 C74 N4 -176.3(4) . . . . ?
C72 C73 C74 C69 4.3(7) . . . . ?
C74 N4 C75 C68 5.5(5) . . . . ?
C74 N4 C75 C76 -169.3(5) . . . . ?
C74 C69 C70 C71 0.7(6) . . . . ?
C75 N4 C74 C69 -4.0(5) . . . . ?
C75 N4 C74 C73 176.6(5) . . . . ?
C75 C68 C69 C70 -169.5(5) . . . . ?
C75 C68 C69 C74 2.4(5) . . . . ?
C76 C65 C66 C67 -6.1(8) . . . . ?
Pd1A N1A C19A C18A 11.6(7) . . . . ?
Pd1A N1A C19A C20A -179.0(3) . . . . ?
Pd1A N1A C22A C21A -179.6(4) . . . . ?
Pd1A N1A C22A C27A -0.8(8) . . . . ?
Pd1A N2A C10A C9A 12.3(9) . . . . ?
Pd1A N2A C10A C11A -166.5(4) . . . . ?
Pd1A N2A C13A C12A 165.5(4) . . . . ?
Pd1A N2A C13A C18A -20.7(7) . . . . ?
Pd1A N3A C1A C2A 164.1(3) . . . . ?
Pd1A N3A C1A C72A -14.8(6) . . . . ?
Pd1A N3A C4A C3A -161.6(4) . . . . ?
Pd1A N3A C4A C9A 20.3(9) . . . . ?
Pd1A C71A C72A C1A 3.3(5) . . . . ?
Pd1A C71A C72A C73A -178.0(4) . . . . ?
Pd2A N5A C57A C56A 13.4(6) . . . . ?
Pd2A N5A C57A C58A -177.9(3) . . . . ?
Pd2A N5A C60A C59A 179.8(3) . . . . ?
Pd2A N5A C60A C65A 2.7(7) . . . . ?
Pd2A N6A C48A C47A 7.8(6) . . . . ?
Pd2A N6A C48A C49A -162.5(3) . . . . ?
Pd2A N6A C55A C50A 162.2(3) . . . . ?
Pd2A N6A C55A C56A -21.5(6) . . . . ?
Pd2A N7A C39A C34A -5.4(5) . . . . ?
Pd2A N7A C39A C40A 176.9(3) . . . . ?
Pd2A N7A C42A C41A -176.1(3) . . . . ?
Pd2A N7A C42A C47A 9.3(7) . . . . ?
Pd2A C33A C34A C35A -177.9(3) . . . . ?
Pd2A C33A C34A C39A 3.9(5) . . . . ?
N1A C19A C20A C21A -3.4(7) . . . . ?
N1A C19A C20A C23A -177.2(6) . . . . ?
N1A C22A C27A C28A 136.8(5) . . . . ?
N1A C22A C27A C38A -38.1(8) . . . . ?
N2A C10A C11A C12A 2.0(8) . . . . ?
N2A C10A C11A C14A -179.8(6) . . . . ?
N2A C13A C18A C19A -3.6(9) . . . . ?
N3A C1A C2A C3A -0.7(6) . . . . ?
N3A C1A C2A C5A -177.1(5) . . . . ?
N3A C1A C72A C71A 6.8(6) . . . . ?
N3A C1A C72A C73A -172.0(5) . . . . ?
N3A C4A C9A C10A -2.6(11) . . . . ?
N4A C75A C76A C65A -171.7(5) . . . . ?
N5A C57A C58A C59A -3.7(5) . . . . ?
N5A C57A C58A C61A -179.2(4) . . . . ?
N5A C60A C65A C66A 135.1(4) . . . . ?
N5A C60A C65A C76A -37.6(6) . . . . ?
N6A C48A C49A C50A 2.5(5) . . . . ?
N6A C48A C49A C51A -177.3(4) . . . . ?
N6A C55A C56A C57A -4.0(7) . . . . ?
N7A C39A C40A C41A -0.5(5) . . . . ?
N7A C39A C40A C43A 177.7(4) . . . . ?
N7A C42A C47A C48A 3.0(7) . . . . ?
N8A C37A C38A C27A -172.7(4) . . . . ?
C1A N3A C4A C3A -0.5(7) . . . . ?
C1A N3A C4A C9A -178.7(6) . . . . ?
C1A C2A C3A C4A 0.4(7) . . . . ?
C1A C2A C3A C7A -176.6(6) . . . . ?
C1A C2A C5A C6A 72.8(8) . . . . ?
C1A C72A C73A C74A 179.7(5) . . . . ?
C2A C1A C72A C71A -171.8(5) . . . . ?
C2A C1A C72A C73A 9.5(9) . . . . ?
C2A C3A C4A N3A 0.1(7) . . . . ?
C2A C3A C4A C9A 178.0(7) . . . . ?
C2A C3A C7A C8A -99.1(8) . . . . ?
C3A C2A C5A C6A -102.8(7) . . . . ?
C3A C4A C9A C10A 179.7(7) . . . . ?
C4A N3A C1A C2A 0.8(6) . . . . ?
C4A N3A C1A C72A -178.1(5) . . . . ?
C4A C3A C7A C8A 84.3(9) . . . . ?
C4A C9A C10A N2A -13.9(12) . . . . ?
C4A C9A C10A C11A 164.7(7) . . . . ?
C5A C2A C3A C4A 176.8(5) . . . . ?
C5A C2A C3A C7A -0.2(11) . . . . ?
C7A C3A C4A N3A 177.2(6) . . . . ?
C7A C3A C4A C9A -4.9(12) . . . . ?
C8 C12A C13A N2A 177.1(5) . . . . ?
C8 C12A C13A C18A 3.7(10) . . . . ?
C9A C10A C11A C12A -176.7(7) . . . . ?
C9A C10A C11A C14A 1.4(12) . . . . ?
C10A N2A C13A C12A -0.3(6) . . . . ?
C10A N2A C13A C18A 173.5(5) . . . . ?
C10A C11A C12A C8 -177.5(6) . . . . ?
C10A C11A C12A C13A -2.1(7) . . . . ?
C10A C11A C14A C15A -77.0(9) . . . . ?
C11A C12A C13A N2A 1.5(7) . . . . ?
C11A C12A C13A C18A -171.9(6) . . . . ?
C12A C11A C14A C15A 100.8(8) . . . . ?
C12A C13A C18A C19A 169.0(6) . . . . ?
C13A N2A C10A C9A 177.8(6) . . . . ?
C13A N2A C10A C11A -1.0(7) . . . . ?
C13A C18A C19A N1A 8.3(9) . . . . ?
C13A C18A C19A C20A -159.8(6) . . . . ?
C14A C11A C12A C8 4.4(12) . . . . ?
C14A C11A C12A C13A 179.8(7) . . . . ?
C17A C8 C12A C11A 83.7(8) . . . . ?
C17A C8 C12A C13A -90.9(7) . . . . ?
C18A C19A C20A C21A 166.5(5) . . . . ?
C18A C19A C20A C23A -7.4(9) . . . . ?
C19A N1A C22A C21A -2.6(6) . . . . ?
C19A N1A C22A C27A 176.2(5) . . . . ?
C19A C20A C21A C22A 1.7(7) . . . . ?
C19A C20A C21A C25A -168.4(7) . . . . ?
C19A C20A C23A C24A 85.7(8) . . . . ?
C20A C21A C22A N1A 0.6(7) . . . . ?
C20A C21A C22A C27A -178.1(5) . . . . ?
C20A C21A C25A C26A -80.2(9) . . . . ?
C21A C20A C23A C24A -86.9(8) . . . . ?
C21A C22A C27A C28A -44.7(8) . . . . ?
C21A C22A C27A C38A 140.5(6) . . . . ?
C22A N1A C19A C18A -165.8(5) . . . . ?
C22A N1A C19A C20A 3.7(6) . . . . ?
C22A C21A C25A C26A 111.5(8) . . . . ?
C22A C27A C28A C29A -169.3(5) . . . . ?
C22A C27A C38A C37A 169.0(4) . . . . ?
C23A C20A C21A C22A 175.3(6) . . . . ?
C23A C20A C21A C25A 5.3(11) . . . . ?
C25A C21A C22A N1A 170.6(6) . . . . ?
C25A C21A C22A C27A -8.1(10) . . . . ?
C27A C28A C29A C30A 0.3(8) . . . . ?
C28A C27A C38A C37A -5.7(7) . . . . ?
C28A C29A C30A C31A 168.3(5) . . . . ?
C28A C29A C30A C37A -5.8(7) . . . . ?
C29A C30A C31A C32A -5.1(8) . . . . ?
C29A C30A C31A C36A -176.7(5) . . . . ?
C29A C30A C37A N8A 179.9(4) . . . . ?
C29A C30A C37A C38A 5.6(7) . . . . ?
C30A C31A C32A C33A -170.9(4) . . . . ?
C30A C31A C36A N8A -0.8(5) . . . . ?
C30A C31A C36A C35A 177.5(4) . . . . ?
C30A C37A C38A C27A 0.2(7) . . . . ?
C31A C30A C37A N8A 4.3(5) . . . . ?
C31A C30A C37A C38A -169.9(4) . . . . ?
C31A C32A C33A Pd2A -179.5(3) . . . . ?
C31A C32A C33A C34A -5.5(6) . . . . ?
C32A C31A C36A N8A -173.6(4) . . . . ?
C32A C31A C36A C35A 4.8(6) . . . . ?
C32A C33A C34A C35A 7.3(6) . . . . ?
C32A C33A C34A C39A -170.9(4) . . . . ?
C33A C34A C35A C36A -3.0(6) . . . . ?
C33A C34A C39A N7A 0.6(5) . . . . ?
C33A C34A C39A C40A 177.6(5) . . . . ?
C34A C35A C36A N8A 174.9(4) . . . . ?
C34A C35A C36A C31A -3.0(6) . . . . ?
C34A C39A C40A C41A -177.5(5) . . . . ?
C34A C39A C40A C43A 0.7(8) . . . . ?
C35A C34A C39A N7A -177.5(4) . . . . ?
C35A C34A C39A C40A -0.6(8) . . . . ?
C36A N8A C37A C30A -5.0(5) . . . . ?
C36A N8A C37A C38A 168.6(5) . . . . ?
C36A C31A C32A C33A -0.3(6) . . . . ?
C37A N8A C36A C31A 3.6(5) . . . . ?
C37A N8A C36A C35A -174.5(4) . . . . ?
C37A C30A C31A C32A 169.5(4) . . . . ?
C37A C30A C31A C36A -2.1(5) . . . . ?
C38A C27A C28A C29A 5.6(8) . . . . ?
C39A N7A C42A C41A 0.0(5) . . . . ?
C39A N7A C42A C47A -174.6(4) . . . . ?
C39A C34A C35A C36A 175.0(4) . . . . ?
C39A C40A C41A C42A 0.5(5) . . . . ?
C39A C40A C41A C45A 179.6(4) . . . . ?
C39A C40A C43A C44A 82.5(6) . . . . ?
C40A C41A C42A N7A -0.3(5) . . . . ?
C40A C41A C42A C47A 173.8(5) . . . . ?
C40A C41A C45A C46A 93.3(6) . . . . ?
C41A C40A C43A C44A -99.6(5) . . . . ?
C41A C42A C47A C48A -170.3(5) . . . . ?
C42A N7A C39A C34A 178.0(4) . . . . ?
C42A N7A C39A C40A 0.3(5) . . . . ?
C42A C41A C45A C46A -87.7(6) . . . . ?
C42A C47A C48A N6A -11.6(8) . . . . ?
C42A C47A C48A C49A 157.1(5) . . . . ?
C43A C40A C41A C42A -177.8(4) . . . . ?
C43A C40A C41A C45A 1.4(8) . . . . ?
C45A C41A C42A N7A -179.5(4) . . . . ?
C45A C41A C42A C47A -5.4(8) . . . . ?
C47A C48A C49A C50A -167.4(5) . . . . ?
C47A C48A C49A C51A 12.7(8) . . . . ?
C48A N6A C55A C50A 0.9(5) . . . . ?
C48A N6A C55A C56A 177.1(4) . . . . ?
C48A C49A C50A C53A 174.6(5) . . . . ?
C48A C49A C50A C55A -1.9(5) . . . . ?
C48A C49A C51A C52A 90.2(6) . . . . ?
C49A C50A C53A C54A -92.7(6) . . . . ?
C49A C50A C55A N6A 0.7(5) . . . . ?
C49A C50A C55A C56A -175.4(4) . . . . ?
C50A C49A C51A C52A -89.6(6) . . . . ?
C50A C55A C56A C57A 171.6(4) . . . . ?
C51A C49A C50A C53A -5.6(8) . . . . ?
C51A C49A C50A C55A 178.0(5) . . . . ?
C53A C50A C55A N6A -175.9(4) . . . . ?
C53A C50A C55A C56A 8.0(8) . . . . ?
C55A N6A C48A C47A 168.2(4) . . . . ?
C55A N6A C48A C49A -2.1(5) . . . . ?
C55A C50A C53A C54A 83.1(6) . . . . ?
C55A C56A C57A N5A 8.2(7) . . . . ?
C55A C56A C57A C58A -159.1(4) . . . . ?
C56A C57A C58A C59A 165.5(4) . . . . ?
C56A C57A C58A C61A -10.0(7) . . . . ?
C57A N5A C60A C59A -1.0(5) . . . . ?
C57A N5A C60A C65A -178.2(4) . . . . ?
C57A C58A C59A C60A 2.9(5) . . . . ?
C57A C58A C59A C63A -170.1(4) . . . . ?
C57A C58A C61A C62A 86.9(5) . . . . ?
C58A C59A C60A N5A -1.2(5) . . . . ?
C58A C59A C60A C65A 175.8(4) . . . . ?
C58A C59A C63A C64A 107.1(5) . . . . ?
C59A C58A C61A C62A -87.6(6) . . . . ?
C59A C60A C65A C66A -41.6(6) . . . . ?
C59A C60A C65A C76A 145.6(4) . . . . ?
C60A N5A C57A C56A -165.9(4) . . . . ?
C60A N5A C57A C58A 2.9(5) . . . . ?
C60A C59A C63A C64A -64.5(6) . . . . ?
C60A C65A C66A C67A -167.8(4) . . . . ?
C60A C65A C76A C75A 166.4(4) . . . . ?
C61A C58A C59A C60A 178.2(4) . . . . ?
C61A C58A C59A C63A 5.2(7) . . . . ?
C63A C59A C60A N5A 171.6(4) . . . . ?
C63A C59A C60A C65A -11.4(7) . . . . ?
C65A C66A C67A C68A 1.2(8) . . . . ?
C66A C65A C76A C75A -6.2(6) . . . . ?
C66A C67A C68A C69A 166.5(5) . . . . ?
C66A C67A C68A C75A -6.0(7) . . . . ?
C67A C68A C69A C70A -1.6(9) . . . . ?
C67A C68A C69A C74A -174.5(5) . . . . ?
C67A C68A C75A N4A 179.2(4) . . . . ?
C67A C68A C75A C76A 4.8(7) . . . . ?
C68A C69A C70A C71A -169.5(4) . . . . ?
C68A C69A C74A N4A -2.7(5) . . . . ?
C68A C69A C74A C73A 175.6(5) . . . . ?
C68A C75A C76A C65A 1.4(7) . . . . ?
C69A C68A C75A N4A 4.9(5) . . . . ?
C69A C68A C75A C76A -169.6(4) . . . . ?
C69A C70A C71A Pd1A 176.5(3) . . . . ?
C69A C70A C71A C72A -4.8(6) . . . . ?
C70A C69A C74A N4A -176.6(4) . . . . ?
C70A C69A C74A C73A 1.8(8) . . . . ?
C70A C71A C72A C1A -175.7(4) . . . . ?
C70A C71A C72A C73A 3.0(7) . . . . ?
C71A C72A C73A C74A 1.1(8) . . . . ?
C72A C1A C2A C3A 177.8(6) . . . . ?
C72A C1A C2A C5A 1.4(10) . . . . ?
C72A C73A C74A N4A 174.4(5) . . . . ?
C72A C73A C74A C69A -3.5(8) . . . . ?
C74A N4A C75A C68A -6.8(6) . . . . ?
C74A N4A C75A C76A 167.0(5) . . . . ?
C74A C69A C70A C71A 2.6(7) . . . . ?
C75A N4A C74A C69A 5.9(6) . . . . ?
C75A N4A C74A C73A -172.2(6) . . . . ?
C75A C68A C69A C70A 171.6(5) . . . . ?
C75A C68A C69A C74A -1.3(5) . . . . ?
C76A C65A C66A C67A 5.1(7) . . . . ?
C81 C49 C50 C53 10.6(13) . . . . ?
C81 C49 C50 C55 -169.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
