# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2321087'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza Verez'
;Unidade de Difraccion de Raios X Edificio CACTUS Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;

_audit_creation_date             2019-10-08T10:58:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C43 H54 N2 O2'
_chemical_formula_sum            'C43 H54 N2 O2'
_chemical_formula_weight         630.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0717(8)
_cell_length_b                   9.9041(7)
_cell_length_c                   22.0498(19)
_cell_angle_alpha                77.049(3)
_cell_angle_beta                 78.483(4)
_cell_angle_gamma                79.415(4)
_cell_volume                     1871.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1882
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      31.3
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_T_max  0.9282
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.997

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_number            139133
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         32.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             13629
_reflns_number_gt                9915
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+0.4496P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13629
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.64035(12) 0.31908(11) 0.89599(5) 0.01816(19) Uani 1 1 d . . . . .
C2 C 0.51197(12) 0.41123(12) 0.91560(5) 0.0216(2) Uani 1 1 d . . . . .
H2 H 0.462536 0.392776 0.958217 0.026 Uiso 1 1 calc R U . . .
C3 C 0.45461(12) 0.52849(12) 0.87490(5) 0.0221(2) Uani 1 1 d . . . . .
H3 H 0.367083 0.588391 0.889947 0.026 Uiso 1 1 calc R U . . .
C4 C 0.52415(12) 0.55917(11) 0.81219(5) 0.01874(19) Uani 1 1 d . . . . .
C5 C 0.65354(11) 0.46854(11) 0.79071(5) 0.01706(18) Uani 1 1 d . . . . .
C6 C 0.70753(12) 0.35012(11) 0.83285(5) 0.01840(19) Uani 1 1 d . . . . .
H6 H 0.79339 0.288482 0.817804 0.022 Uiso 1 1 calc R U . . .
C7 C 0.72974(12) 0.49412(11) 0.72514(5) 0.01839(19) Uani 1 1 d . . . . .
H7 H 0.814083 0.429005 0.711743 0.022 Uiso 1 1 calc R U . . .
C8 C 0.75963(12) 0.61771(10) 0.62078(5) 0.01751(18) Uani 1 1 d . . . . .
C9 C 0.69851(12) 0.56501(10) 0.57856(5) 0.01765(18) Uani 1 1 d . . . . .
C10 C 0.76424(12) 0.58954(11) 0.51516(5) 0.01839(19) Uani 1 1 d . . . . .
H10 H 0.724671 0.553947 0.486121 0.022 Uiso 1 1 calc R U . . .
C11 C 0.88641(11) 0.66475(10) 0.49291(5) 0.01676(18) Uani 1 1 d . . . . .
C12 C 0.94541(11) 0.71350(11) 0.53609(5) 0.01777(18) Uani 1 1 d . . . . .
H12 H 1.029848 0.763274 0.521533 0.021 Uiso 1 1 calc R U . . .
C13 C 0.88412(12) 0.69145(11) 0.60040(5) 0.01824(19) Uani 1 1 d . . . . .
C14 C 0.94864(12) 0.69504(11) 0.42300(5) 0.01907(19) Uani 1 1 d . . . . .
H14A H 1.004216 0.607465 0.410094 0.023 Uiso 1 1 calc R U . . .
H14B H 1.021643 0.762648 0.414718 0.023 Uiso 1 1 calc R U . . .
C15 C 0.82354(11) 0.75444(10) 0.38393(5) 0.01662(18) Uani 1 1 d . . . . .
C16 C 0.80882(11) 0.69751(10) 0.33358(5) 0.01684(18) Uani 1 1 d . . . . .
H16 H 0.884295 0.624362 0.32101 0.02 Uiso 1 1 calc R U . . .
C17 C 0.68620(11) 0.74490(10) 0.30101(5) 0.01655(18) Uani 1 1 d . . . . .
C18 C 0.57582(11) 0.85292(10) 0.31986(5) 0.01642(18) Uani 1 1 d . . . . .
C19 C 0.58906(12) 0.91539(10) 0.36957(5) 0.01838(19) Uani 1 1 d . . . . .
C20 C 0.71431(12) 0.86483(11) 0.40012(5) 0.01887(19) Uani 1 1 d . . . . .
H20 H 0.72565 0.907213 0.433221 0.023 Uiso 1 1 calc R U . . .
C21 C 0.40752(11) 0.99899(11) 0.25479(5) 0.01713(18) Uani 1 1 d . . . . .
H21 H 0.480802 1.061158 0.239526 0.021 Uiso 1 1 calc R U . . .
C22 C 0.26103(11) 1.03391(10) 0.23314(4) 0.01579(17) Uani 1 1 d . . . . .
C23 C 0.14730(12) 0.94727(11) 0.25775(5) 0.01783(18) Uani 1 1 d . . . . .
C24 C 0.00579(12) 0.98764(12) 0.23836(5) 0.0224(2) Uani 1 1 d . . . . .
H24 H -0.072858 0.9317 0.255507 0.027 Uiso 1 1 calc R U . . .
C25 C -0.02008(12) 1.10874(12) 0.19430(5) 0.0217(2) Uani 1 1 d . . . . .
H25 H -0.117534 1.134929 0.181995 0.026 Uiso 1 1 calc R U . . .
C26 C 0.09256(11) 1.19495(11) 0.16689(5) 0.01727(18) Uani 1 1 d . . . . .
C27 C 0.23114(11) 1.15623(10) 0.18811(5) 0.01665(18) Uani 1 1 d . . . . .
H27 H 0.308218 1.214174 0.171689 0.02 Uiso 1 1 calc R U . . .
C28 C 0.05800(12) 1.32619(11) 0.11722(5) 0.01995(19) Uani 1 1 d . . . . .
C29 C 0.70225(13) 0.18811(11) 0.94055(5) 0.0209(2) Uani 1 1 d . . . . .
C30 C 0.64465(18) 0.06123(13) 0.92870(6) 0.0322(3) Uani 1 1 d . . . . .
H30A H 0.682393 -0.023527 0.957187 0.048 Uiso 1 1 calc R U . . .
H30B H 0.681613 0.050732 0.884862 0.048 Uiso 1 1 calc R U . . .
H30C H 0.533216 0.0756 0.936497 0.048 Uiso 1 1 calc R U . . .
C31 C 0.64926(15) 0.19984(13) 1.00987(5) 0.0271(2) Uani 1 1 d . . . . .
H31A H 0.699185 0.118991 1.036823 0.041 Uiso 1 1 calc R U . . .
H31B H 0.538784 0.201893 1.020389 0.041 Uiso 1 1 calc R U . . .
H31C H 0.675906 0.286125 1.016746 0.041 Uiso 1 1 calc R U . . .
C32 C 0.87692(14) 0.16397(15) 0.92824(6) 0.0328(3) Uani 1 1 d . . . . .
H32A H 0.914051 0.083912 0.959246 0.049 Uiso 1 1 calc R U . . .
H32B H 0.914731 0.247803 0.931975 0.049 Uiso 1 1 calc R U . . .
H32C H 0.91341 0.14479 0.885647 0.049 Uiso 1 1 calc R U . . .
C33 C 0.55973(13) 0.49122(11) 0.59945(5) 0.0223(2) Uani 1 1 d . . . . .
H33A H 0.564639 0.431081 0.641625 0.027 Uiso 1 1 calc R U . . .
H33B H 0.559119 0.430247 0.56956 0.027 Uiso 1 1 calc R U . . .
C34 C 0.41311(14) 0.59584(14) 0.60238(6) 0.0297(3) Uani 1 1 d . . . . .
H34A H 0.325381 0.544987 0.614829 0.045 Uiso 1 1 calc R U . . .
H34B H 0.408606 0.656198 0.560788 0.045 Uiso 1 1 calc R U . . .
H34C H 0.411331 0.653405 0.633408 0.045 Uiso 1 1 calc R U . . .
C35 C 0.94711(14) 0.74637(14) 0.64738(5) 0.0267(2) Uani 1 1 d . . . . .
H35A H 1.001037 0.665831 0.673936 0.032 Uiso 1 1 calc R U . . .
H35B H 0.860613 0.789225 0.675434 0.032 Uiso 1 1 calc R U . . .
C36 C 1.05530(15) 0.85347(14) 0.61924(6) 0.0307(3) Uani 1 1 d . . . . .
H36A H 1.088775 0.882619 0.653305 0.046 Uiso 1 1 calc R U . . .
H36B H 1.002906 0.935211 0.593655 0.046 Uiso 1 1 calc R U . . .
H36C H 1.143849 0.811541 0.592631 0.046 Uiso 1 1 calc R U . . .
C37 C 0.67148(13) 0.68067(12) 0.24680(5) 0.0215(2) Uani 1 1 d . . . . .
H37A H 0.563975 0.668789 0.250108 0.026 Uiso 1 1 calc R U . . .
H37B H 0.733086 0.586596 0.250293 0.026 Uiso 1 1 calc R U . . .
C38 C 0.72284(15) 0.76873(14) 0.18225(5) 0.0306(3) Uani 1 1 d . . . . .
H38A H 0.707697 0.723801 0.149077 0.046 Uiso 1 1 calc R U . . .
H38B H 0.830805 0.776548 0.177676 0.046 Uiso 1 1 calc R U . . .
H38C H 0.662972 0.862371 0.178568 0.046 Uiso 1 1 calc R U . . .
C39 C 0.46433(14) 1.02220(12) 0.39506(5) 0.0253(2) Uani 1 1 d . . . . .
H39A H 0.421203 1.086609 0.359537 0.03 Uiso 1 1 calc R U . . .
H39B H 0.507769 1.0783 0.41716 0.03 Uiso 1 1 calc R U . . .
C40 C 0.33785(16) 0.95164(15) 0.44067(6) 0.0348(3) Uani 1 1 d . . . . .
H40A H 0.260041 1.023135 0.457117 0.052 Uiso 1 1 calc R U . . .
H40B H 0.380457 0.887407 0.475733 0.052 Uiso 1 1 calc R U . . .
H40C H 0.291939 0.899132 0.418412 0.052 Uiso 1 1 calc R U . . .
C41 C 0.20265(14) 1.38638(13) 0.08269(6) 0.0266(2) Uani 1 1 d . . . . .
H41A H 0.176564 1.467892 0.050156 0.04 Uiso 1 1 calc R U . . .
H41B H 0.273149 1.314953 0.062914 0.04 Uiso 1 1 calc R U . . .
H41C H 0.250879 1.414855 0.1129 0.04 Uiso 1 1 calc R U . . .
C42 C -0.01888(15) 1.29085(13) 0.06786(6) 0.0295(3) Uani 1 1 d . . . . .
H42A H -0.040313 1.375304 0.036082 0.044 Uiso 1 1 calc R U . . .
H42B H -0.114267 1.255694 0.088593 0.044 Uiso 1 1 calc R U . . .
H42C H 0.048872 1.218983 0.047398 0.044 Uiso 1 1 calc R U . . .
C43 C -0.04888(15) 1.43734(13) 0.14997(7) 0.0317(3) Uani 1 1 d . . . . .
H43A H -0.076067 1.520193 0.11826 0.048 Uiso 1 1 calc R U . . .
H43B H 0.002453 1.463583 0.179797 0.048 Uiso 1 1 calc R U . . .
H43C H -0.141237 1.39917 0.172752 0.048 Uiso 1 1 calc R U . . .
N1 N 0.68563(10) 0.60216(9) 0.68529(4) 0.01976(17) Uani 1 1 d . . . . .
N2 N 0.43875(10) 0.88524(9) 0.29424(4) 0.01765(16) Uani 1 1 d . . . . .
O1 O 0.46626(9) 0.67518(9) 0.77371(4) 0.02431(17) Uani 1 1 d . . . . .
H1O H 0.527(2) 0.676(2) 0.7337(10) 0.056(5) Uiso 1 1 d . . . . .
O2 O 0.17056(10) 0.82699(8) 0.30014(4) 0.02287(16) Uani 1 1 d . . . . .
H2O H 0.268(2) 0.8217(19) 0.3074(9) 0.048(5) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.3935(14) . ?
C1 C2 1.4006(15) . ?
C1 C29 1.5313(15) . ?
C2 C3 1.3864(16) . ?
C2 H2 0.95 . ?
C3 C4 1.3914(14) . ?
C3 H3 0.95 . ?
C4 O1 1.3547(13) . ?
C4 C5 1.4104(14) . ?
C5 C6 1.4004(14) . ?
C5 C7 1.4606(14) . ?
C6 H6 0.95 . ?
C7 N1 1.2803(14) . ?
C7 H7 0.95 . ?
C8 C13 1.4015(15) . ?
C8 C9 1.4058(15) . ?
C8 N1 1.4339(13) . ?
C9 C10 1.3917(14) . ?
C9 C33 1.5123(14) . ?
C10 C11 1.3951(14) . ?
C10 H10 0.95 . ?
C11 C12 1.3895(14) . ?
C11 C14 1.5141(14) . ?
C12 C13 1.3993(14) . ?
C12 H12 0.95 . ?
C13 C35 1.5162(15) . ?
C14 C15 1.5146(14) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.3913(14) . ?
C15 C20 1.3930(14) . ?
C16 C17 1.3962(14) . ?
C16 H16 0.95 . ?
C17 C18 1.3999(14) . ?
C17 C37 1.5122(14) . ?
C18 C19 1.4080(14) . ?
C18 N2 1.4217(13) . ?
C19 C20 1.3932(14) . ?
C19 C39 1.5126(15) . ?
C20 H20 0.95 . ?
C21 N2 1.2837(13) . ?
C21 C22 1.4574(14) . ?
C21 H21 0.95 . ?
C22 C27 1.4053(14) . ?
C22 C23 1.4100(14) . ?
C23 O2 1.3509(12) . ?
C23 C24 1.3945(15) . ?
C24 C25 1.3794(15) . ?
C24 H24 0.95 . ?
C25 C26 1.4074(15) . ?
C25 H25 0.95 . ?
C26 C27 1.3869(14) . ?
C26 C28 1.5287(14) . ?
C27 H27 0.95 . ?
C28 C41 1.5304(16) . ?
C28 C42 1.5352(16) . ?
C28 C43 1.5356(16) . ?
C29 C31 1.5319(15) . ?
C29 C32 1.5362(17) . ?
C29 C30 1.5373(16) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.5285(17) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.5224(17) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.5270(17) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C40 1.5281(19) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
O1 H1O 0.94(2) . ?
O2 H2O 0.923(19) . ?

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
C6 C1 C2 116.58(10) . . ?
C6 C1 C29 121.09(9) . . ?
C2 C1 C29 122.30(9) . . ?
C3 C2 C1 122.21(10) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.55(10) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O1 C4 C3 119.18(9) . . ?
O1 C4 C5 121.98(9) . . ?
C3 C4 C5 118.83(10) . . ?
C6 C5 C4 119.17(9) . . ?
C6 C5 C7 119.55(9) . . ?
C4 C5 C7 121.26(9) . . ?
C1 C6 C5 122.64(9) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N1 C7 C5 121.60(9) . . ?
N1 C7 H7 119.2 . . ?
C5 C7 H7 119.2 . . ?
C13 C8 C9 121.57(9) . . ?
C13 C8 N1 119.92(9) . . ?
C9 C8 N1 118.39(9) . . ?
C10 C9 C8 118.01(9) . . ?
C10 C9 C33 119.87(9) . . ?
C8 C9 C33 122.02(9) . . ?
C9 C10 C11 122.07(9) . . ?
C9 C10 H10 119 . . ?
C11 C10 H10 119 . . ?
C12 C11 C10 118.38(9) . . ?
C12 C11 C14 121.57(9) . . ?
C10 C11 C14 120.03(9) . . ?
C11 C12 C13 121.95(9) . . ?
C11 C12 H12 119 . . ?
C13 C12 H12 119 . . ?
C12 C13 C8 118.00(9) . . ?
C12 C13 C35 121.95(9) . . ?
C8 C13 C35 120.04(9) . . ?
C11 C14 C15 111.84(8) . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C20 118.06(9) . . ?
C16 C15 C14 121.99(9) . . ?
C20 C15 C14 119.86(9) . . ?
C15 C16 C17 121.84(9) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 118.58(9) . . ?
C16 C17 C37 121.02(9) . . ?
C18 C17 C37 120.39(9) . . ?
C17 C18 C19 121.11(9) . . ?
C17 C18 N2 118.62(9) . . ?
C19 C18 N2 119.65(9) . . ?
C20 C19 C18 117.92(9) . . ?
C20 C19 C39 119.57(9) . . ?
C18 C19 C39 122.14(9) . . ?
C15 C20 C19 122.43(9) . . ?
C15 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N2 C21 C22 120.80(9) . . ?
N2 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C27 C22 C23 119.37(9) . . ?
C27 C22 C21 119.97(9) . . ?
C23 C22 C21 120.65(9) . . ?
O2 C23 C24 118.89(9) . . ?
O2 C23 C22 122.02(9) . . ?
C24 C23 C22 119.09(9) . . ?
C25 C24 C23 120.04(10) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C24 C25 C26 122.44(10) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 116.96(9) . . ?
C27 C26 C28 123.06(9) . . ?
C25 C26 C28 119.97(9) . . ?
C26 C27 C22 122.01(9) . . ?
C26 C27 H27 119 . . ?
C22 C27 H27 119 . . ?
C26 C28 C41 111.80(9) . . ?
C26 C28 C42 109.90(9) . . ?
C41 C28 C42 107.87(10) . . ?
C26 C28 C43 108.79(9) . . ?
C41 C28 C43 108.91(10) . . ?
C42 C28 C43 109.55(10) . . ?
C1 C29 C31 111.67(9) . . ?
C1 C29 C32 110.86(9) . . ?
C31 C29 C32 108.04(10) . . ?
C1 C29 C30 108.38(9) . . ?
C31 C29 C30 108.98(9) . . ?
C32 C29 C30 108.86(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C33 C34 111.41(9) . . ?
C9 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C9 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 C35 C36 115.87(10) . . ?
C13 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
C13 C35 H35B 108.3 . . ?
C36 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C37 C38 113.06(9) . . ?
C17 C37 H37A 109 . . ?
C38 C37 H37A 109 . . ?
C17 C37 H37B 109 . . ?
C38 C37 H37B 109 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C39 C40 111.34(9) . . ?
C19 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C19 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 C41 H41A 109.5 . . ?
C28 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C28 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C42 H42A 109.5 . . ?
C28 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C28 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C28 C43 H43A 109.5 . . ?
C28 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C28 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C7 N1 C8 119.04(9) . . ?
C21 N2 C18 122.22(9) . . ?
C4 O1 H1O 106.4(12) . . ?
C23 O2 H2O 104.9(11) . . ?

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
C6 C1 C2 C3 -0.68(16) . . . . ?
C29 C1 C2 C3 -178.89(10) . . . . ?
C1 C2 C3 C4 -0.17(17) . . . . ?
C2 C3 C4 O1 -179.41(10) . . . . ?
C2 C3 C4 C5 0.30(16) . . . . ?
O1 C4 C5 C6 -179.87(9) . . . . ?
C3 C4 C5 C6 0.44(15) . . . . ?
O1 C4 C5 C7 -1.35(15) . . . . ?
C3 C4 C5 C7 178.95(10) . . . . ?
C2 C1 C6 C5 1.46(15) . . . . ?
C29 C1 C6 C5 179.69(10) . . . . ?
C4 C5 C6 C1 -1.36(15) . . . . ?
C7 C5 C6 C1 -179.90(9) . . . . ?
C6 C5 C7 N1 -178.90(10) . . . . ?
C4 C5 C7 N1 2.58(16) . . . . ?
C13 C8 C9 C10 -0.75(15) . . . . ?
N1 C8 C9 C10 175.38(9) . . . . ?
C13 C8 C9 C33 -177.09(10) . . . . ?
N1 C8 C9 C33 -0.96(15) . . . . ?
C8 C9 C10 C11 -0.48(15) . . . . ?
C33 C9 C10 C11 175.94(10) . . . . ?
C9 C10 C11 C12 1.43(15) . . . . ?
C9 C10 C11 C14 -176.83(9) . . . . ?
C10 C11 C12 C13 -1.19(15) . . . . ?
C14 C11 C12 C13 177.04(9) . . . . ?
C11 C12 C13 C8 0.03(15) . . . . ?
C11 C12 C13 C35 -179.14(10) . . . . ?
C9 C8 C13 C12 0.97(15) . . . . ?
N1 C8 C13 C12 -175.10(9) . . . . ?
C9 C8 C13 C35 -179.84(10) . . . . ?
N1 C8 C13 C35 4.08(15) . . . . ?
C12 C11 C14 C15 -129.20(10) . . . . ?
C10 C11 C14 C15 49.01(13) . . . . ?
C11 C14 C15 C16 -128.04(10) . . . . ?
C11 C14 C15 C20 48.62(13) . . . . ?
C20 C15 C16 C17 -2.18(15) . . . . ?
C14 C15 C16 C17 174.54(9) . . . . ?
C15 C16 C17 C18 0.12(15) . . . . ?
C15 C16 C17 C37 -179.40(9) . . . . ?
C16 C17 C18 C19 1.51(14) . . . . ?
C37 C17 C18 C19 -178.97(9) . . . . ?
C16 C17 C18 N2 -169.50(9) . . . . ?
C37 C17 C18 N2 10.02(14) . . . . ?
C17 C18 C19 C20 -1.00(15) . . . . ?
N2 C18 C19 C20 169.92(9) . . . . ?
C17 C18 C19 C39 -173.92(10) . . . . ?
N2 C18 C19 C39 -3.00(15) . . . . ?
C16 C15 C20 C19 2.72(15) . . . . ?
C14 C15 C20 C19 -174.07(10) . . . . ?
C18 C19 C20 C15 -1.17(16) . . . . ?
C39 C19 C20 C15 171.94(10) . . . . ?
N2 C21 C22 C27 -177.54(9) . . . . ?
N2 C21 C22 C23 3.55(15) . . . . ?
C27 C22 C23 O2 178.60(9) . . . . ?
C21 C22 C23 O2 -2.48(15) . . . . ?
C27 C22 C23 C24 -2.18(15) . . . . ?
C21 C22 C23 C24 176.73(9) . . . . ?
O2 C23 C24 C25 -178.87(10) . . . . ?
C22 C23 C24 C25 1.88(16) . . . . ?
C23 C24 C25 C26 0.59(17) . . . . ?
C24 C25 C26 C27 -2.68(16) . . . . ?
C24 C25 C26 C28 178.65(10) . . . . ?
C25 C26 C27 C22 2.34(15) . . . . ?
C28 C26 C27 C22 -179.03(9) . . . . ?
C23 C22 C27 C26 0.02(15) . . . . ?
C21 C22 C27 C26 -178.90(9) . . . . ?
C27 C26 C28 C41 14.42(14) . . . . ?
C25 C26 C28 C41 -166.99(10) . . . . ?
C27 C26 C28 C42 134.18(11) . . . . ?
C25 C26 C28 C42 -47.23(13) . . . . ?
C27 C26 C28 C43 -105.89(11) . . . . ?
C25 C26 C28 C43 72.70(12) . . . . ?
C6 C1 C29 C31 160.71(10) . . . . ?
C2 C1 C29 C31 -21.16(14) . . . . ?
C6 C1 C29 C32 40.18(14) . . . . ?
C2 C1 C29 C32 -141.70(11) . . . . ?
C6 C1 C29 C30 -79.24(12) . . . . ?
C2 C1 C29 C30 98.89(12) . . . . ?
C10 C9 C33 C34 -94.45(12) . . . . ?
C8 C9 C33 C34 81.83(13) . . . . ?
C12 C13 C35 C36 13.33(16) . . . . ?
C8 C13 C35 C36 -165.82(10) . . . . ?
C16 C17 C37 C38 -100.42(12) . . . . ?
C18 C17 C37 C38 80.07(12) . . . . ?
C20 C19 C39 C40 -92.62(13) . . . . ?
C18 C19 C39 C40 80.19(13) . . . . ?
C5 C7 N1 C8 -176.61(9) . . . . ?
C13 C8 N1 C7 -91.87(12) . . . . ?
C9 C8 N1 C7 91.93(12) . . . . ?
C22 C21 N2 C18 -175.25(9) . . . . ?
C17 C18 N2 C21 -109.81(11) . . . . ?
C19 C18 N2 C21 79.05(13) . . . . ?

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
C7 H7 O2 0.95 2.58 3.2832(13) 130.8 2_666 yes
O1 H1O N1 0.94(2) 1.76(2) 2.6151(12) 149.3(18) . yes
O2 H2O N2 0.923(19) 1.722(19) 2.5738(12) 152.1(17) . yes


# END of CIF
_chemical_name_systematic        H2L4
####################################################################### 
# 
# 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_H2L3
_database_code_depnum_ccdc_archive 'CCDC 2321088'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza Verez'
;Unidade de Difraccion de Raios X Edificio CACTUS Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;

_audit_creation_date             2019-06-04T12:43:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C43  H54  N2  O2'
_chemical_formula_sum            'C43 H54 N2 O2'
_chemical_formula_weight         630.88

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9049(12)
_cell_length_b                   13.1890(19)
_cell_length_c                   15.798(2)
_cell_angle_alpha                67.796(5)
_cell_angle_beta                 82.499(5)
_cell_angle_gamma                76.969(5)
_cell_volume                     1859.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1823
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.19
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.8989
_exptl_absorpt_correction_T_max  1.0000
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_number            78814
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             9228
_reflns_number_gt                6199
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+1.1974P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9228
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.051

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O1 O 0.16979(14) 0.08415(11) 0.69924(9) 0.0244(3) Uani 1 1 d . . . . .
H1O H 0.245(2) 0.1187(18) 0.6847(14) 0.029 Uiso 1 1 d . U . . .
O2 O 1.30459(15) 0.63001(12) 0.71704(9) 0.0285(3) Uani 1 1 d . . . . .
H2O H 1.230(2) 0.6149(18) 0.6944(15) 0.034 Uiso 1 1 d . U . . .
N1 N 1.07029(16) 0.58410(13) 0.70235(11) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.39015(15) 0.15159(12) 0.70620(11) 0.0208(3) Uani 1 1 d . . . . .
C1 C 1.4740(2) 0.7861(2) 0.73372(15) 0.0390(5) Uani 1 1 d . . . . .
H51 H 1.565447 0.802757 0.707948 0.058 Uiso 1 1 calc R U . . .
H50 H 1.420813 0.846974 0.75263 0.058 Uiso 1 1 calc R U . . .
H1 H 1.424341 0.778456 0.687377 0.058 Uiso 1 1 calc R U . . .
C2 C 1.4918(2) 0.67693(18) 0.81691(14) 0.0289(5) Uani 1 1 d . . . . .
C3 C 1.3482(2) 0.64974(16) 0.85453(13) 0.0241(4) Uani 1 1 d . . . . .
C4 C 1.2598(2) 0.62943(15) 0.80169(13) 0.0223(4) Uani 1 1 d . . . . .
C5 C 1.1257(2) 0.60945(15) 0.83555(13) 0.0225(4) Uani 1 1 d . . . . .
C6 C 1.03448(19) 0.58810(15) 0.78181(13) 0.0229(4) Uani 1 1 d . . . . .
H10 H 0.944227 0.576623 0.806925 0.027 Uiso 1 1 calc R U . . .
C7 C 0.97673(18) 0.55890(15) 0.65428(13) 0.0208(4) Uani 1 1 d . . . . .
C8 C 0.87873(19) 0.64415(15) 0.59921(13) 0.0219(4) Uani 1 1 d . . . . .
C9 C 0.79585(19) 0.61619(15) 0.54963(13) 0.0221(4) Uani 1 1 d . . . . .
H43 H 0.727932 0.673142 0.512538 0.027 Uiso 1 1 calc R U . . .
C10 C 0.80954(18) 0.50773(15) 0.55283(13) 0.0201(4) Uani 1 1 d . . . . .
C11 C 0.71996(19) 0.47802(15) 0.49880(13) 0.0220(4) Uani 1 1 d . . . . .
H41 H 0.779675 0.452405 0.452598 0.026 Uiso 1 1 calc R U . . .
H42 H 0.653533 0.545973 0.465605 0.026 Uiso 1 1 calc R U . . .
C12 C 0.63964(18) 0.38829(15) 0.55698(13) 0.0197(4) Uani 1 1 d . . . . .
C13 C 0.61556(18) 0.31001(15) 0.52404(13) 0.0202(4) Uani 1 1 d . . . . .
H17 H 0.654145 0.311218 0.465445 0.024 Uiso 1 1 calc R U . . .
C14 C 0.53686(18) 0.23057(15) 0.57454(12) 0.0198(4) Uani 1 1 d . . . . .
C15 C 0.48136(18) 0.22722(15) 0.66166(12) 0.0191(4) Uani 1 1 d . . . . .
C16 C 0.39540(19) 0.08843(15) 0.79082(13) 0.0213(4) Uani 1 1 d . . . . .
H23 H 0.471281 0.083579 0.824153 0.026 Uiso 1 1 calc R U . . .
C17 C 0.28865(19) 0.02402(15) 0.83728(13) 0.0216(4) Uani 1 1 d . . . . .
C18 C 0.17466(19) 0.02704(15) 0.79018(13) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.06528(19) -0.02822(15) 0.83719(13) 0.0230(4) Uani 1 1 d . . . . .
C20 C -0.0596(2) -0.02275(16) 0.78634(14) 0.0253(4) Uani 1 1 d . . . . .
C21 C -0.1661(2) -0.08770(19) 0.85137(16) 0.0369(5) Uani 1 1 d . . . . .
H33 H -0.122363 -0.16634 0.879541 0.055 Uiso 1 1 calc R U . . .
H32 H -0.244614 -0.081793 0.816806 0.055 Uiso 1 1 calc R U . . .
H2 H -0.199233 -0.056384 0.899243 0.055 Uiso 1 1 calc R U . . .
C22 C 1.5826(2) 0.5816(2) 0.79040(18) 0.0410(6) Uani 1 1 d . . . . .
H3 H 1.593819 0.51267 0.844478 0.062 Uiso 1 1 calc R U . . .
H52 H 1.673787 0.600243 0.766514 0.062 Uiso 1 1 calc R U . . .
H4 H 1.538101 0.570905 0.743291 0.062 Uiso 1 1 calc R U . . .
C23 C 1.5687(2) 0.6933(2) 0.88765(16) 0.0373(5) Uani 1 1 d . . . . .
H7 H 1.57963 0.625241 0.942465 0.056 Uiso 1 1 calc R U . . .
H5 H 1.515244 0.755943 0.904143 0.056 Uiso 1 1 calc R U . . .
H6 H 1.660321 0.709137 0.861513 0.056 Uiso 1 1 calc R U . . .
C24 C 1.2963(2) 0.64663(17) 0.94124(14) 0.0298(5) Uani 1 1 d . . . . .
H8 H 1.353791 0.658706 0.978826 0.036 Uiso 1 1 calc R U . . .
C25 C 1.1645(2) 0.62675(18) 0.97588(15) 0.0336(5) Uani 1 1 d . . . . .
H49 H 1.133599 0.625227 1.035793 0.04 Uiso 1 1 calc R U . . .
C26 C 1.0792(2) 0.60934(17) 0.92284(14) 0.0287(4) Uani 1 1 d . . . . .
H9 H 0.988359 0.597191 0.94564 0.034 Uiso 1 1 calc R U . . .
C27 C 0.90903(19) 0.42581(15) 0.60744(13) 0.0216(4) Uani 1 1 d . . . . .
H16 H 0.919477 0.3513 0.610084 0.026 Uiso 1 1 calc R U . . .
C28 C 0.99385(18) 0.44888(15) 0.65834(13) 0.0210(4) Uani 1 1 d . . . . .
C29 C 1.1006(2) 0.35709(16) 0.71580(13) 0.0254(4) Uani 1 1 d . . . . .
H11 H 1.183774 0.387521 0.714602 0.03 Uiso 1 1 calc R U . . .
H12 H 1.12847 0.298701 0.688475 0.03 Uiso 1 1 calc R U . . .
C30 C 1.0499(2) 0.30377(17) 0.81516(14) 0.0322(5) Uani 1 1 d . . . . .
H13 H 1.033335 0.35869 0.845099 0.048 Uiso 1 1 calc R U . . .
H14 H 1.120402 0.239792 0.847281 0.048 Uiso 1 1 calc R U . . .
H15 H 0.963391 0.278578 0.816907 0.048 Uiso 1 1 calc R U . . .
C31 C 0.58329(18) 0.38353(15) 0.64308(12) 0.0202(4) Uani 1 1 d . . . . .
H40 H 0.599368 0.436287 0.666314 0.024 Uiso 1 1 calc R U . . .
C32 C 0.50428(18) 0.30514(15) 0.69707(12) 0.0199(4) Uani 1 1 d . . . . .
C33 C 0.5172(2) 0.14613(15) 0.53621(13) 0.0233(4) Uani 1 1 d . . . . .
H22 H 0.512092 0.181855 0.468897 0.028 Uiso 1 1 calc R U . . .
H21 H 0.428175 0.121618 0.561453 0.028 Uiso 1 1 calc R U . . .
C34 C 0.6345(2) 0.04487(19) 0.55899(19) 0.0462(7) Uani 1 1 d . . . . .
H19 H 0.722781 0.068688 0.533663 0.069 Uiso 1 1 calc R U . . .
H18 H 0.618378 -0.007268 0.532396 0.069 Uiso 1 1 calc R U . . .
H20 H 0.638095 0.007885 0.625596 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2938(2) -0.03646(16) 0.93138(14) 0.0260(4) Uani 1 1 d . . . . .
H24 H 0.370391 -0.039748 0.963399 0.031 Uiso 1 1 calc R U . . .
C36 C 0.1887(2) -0.09096(17) 0.97756(14) 0.0293(5) Uani 1 1 d . . . . .
H34 H 0.192385 -0.132089 1.041496 0.035 Uiso 1 1 calc R U . . .
C37 C 0.0763(2) -0.08592(17) 0.93046(14) 0.0281(4) Uani 1 1 d . . . . .
H25 H 0.00407 -0.123742 0.963801 0.034 Uiso 1 1 calc R U . . .
C38 C -0.0111(2) -0.07376(17) 0.71221(15) 0.0315(5) Uani 1 1 d . . . . .
H26 H 0.055689 -0.032776 0.669026 0.047 Uiso 1 1 calc R U . . .
H27 H -0.091195 -0.068863 0.679406 0.047 Uiso 1 1 calc R U . . .
H28 H 0.033057 -0.1522 0.740876 0.047 Uiso 1 1 calc R U . . .
C39 C -0.1343(2) 0.09937(16) 0.74269(15) 0.0292(5) Uani 1 1 d . . . . .
H30 H -0.16588 0.130866 0.790601 0.044 Uiso 1 1 calc R U . . .
H29 H -0.214376 0.1022 0.710848 0.044 Uiso 1 1 calc R U . . .
H31 H -0.070107 0.142738 0.69887 0.044 Uiso 1 1 calc R U . . .
C40 C 0.44535(19) 0.31160(16) 0.78849(12) 0.0216(4) Uani 1 1 d . . . . .
H35 H 0.369025 0.269197 0.810405 0.026 Uiso 1 1 calc R U . . .
H39 H 0.405926 0.390428 0.78052 0.026 Uiso 1 1 calc R U . . .
C41 C 0.5546(2) 0.26497(18) 0.86071(14) 0.0289(5) Uani 1 1 d . . . . .
H36 H 0.59052 0.185828 0.871229 0.043 Uiso 1 1 calc R U . . .
H37 H 0.512405 0.273062 0.918028 0.043 Uiso 1 1 calc R U . . .
H38 H 0.630929 0.306158 0.839099 0.043 Uiso 1 1 calc R U . . .
C42 C 0.8648(2) 0.76409(16) 0.59012(14) 0.0266(4) Uani 1 1 d . . . . .
H45 H 0.868588 0.767055 0.651443 0.032 Uiso 1 1 calc R U . . .
H44 H 0.773241 0.806438 0.566118 0.032 Uiso 1 1 calc R U . . .
C43 C 0.9786(2) 0.81950(17) 0.52666(15) 0.0355(5) Uani 1 1 d . . . . .
H48 H 1.069261 0.780113 0.551682 0.053 Uiso 1 1 calc R U . . .
H46 H 0.96368 0.897537 0.521636 0.053 Uiso 1 1 calc R U . . .
H47 H 0.975714 0.816405 0.465918 0.053 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C18 1.348(2) . ?
O1 H1O 0.92(2) . ?
O2 C4 1.351(2) . ?
O2 H2O 0.95(2) . ?
N1 C6 1.277(2) . ?
N1 C7 1.435(2) . ?
N2 C16 1.281(2) . ?
N2 C15 1.420(2) . ?
C1 C2 1.532(3) . ?
C1 H51 0.98 . ?
C1 H50 0.98 . ?
C1 H1 0.98 . ?
C2 C3 1.533(3) . ?
C2 C23 1.535(3) . ?
C2 C22 1.535(3) . ?
C3 C24 1.388(3) . ?
C3 C4 1.414(3) . ?
C4 C5 1.409(3) . ?
C5 C26 1.395(3) . ?
C5 C6 1.453(3) . ?
C6 H10 0.95 . ?
C7 C8 1.397(3) . ?
C7 C28 1.400(3) . ?
C8 C9 1.395(3) . ?
C8 C42 1.509(3) . ?
C9 C10 1.388(3) . ?
C9 H43 0.95 . ?
C10 C27 1.386(3) . ?
C10 C11 1.509(2) . ?
C11 C12 1.513(3) . ?
C11 H41 0.99 . ?
C11 H42 0.99 . ?
C12 C31 1.385(3) . ?
C12 C13 1.394(2) . ?
C13 C14 1.384(3) . ?
C13 H17 0.95 . ?
C14 C15 1.402(3) . ?
C14 C33 1.511(2) . ?
C15 C32 1.412(2) . ?
C16 C17 1.452(3) . ?
C16 H23 0.95 . ?
C17 C35 1.398(3) . ?
C17 C18 1.416(3) . ?
C18 C19 1.412(3) . ?
C19 C37 1.385(3) . ?
C19 C20 1.535(3) . ?
C20 C38 1.536(3) . ?
C20 C21 1.536(3) . ?
C20 C39 1.540(3) . ?
C21 H33 0.98 . ?
C21 H32 0.98 . ?
C21 H2 0.98 . ?
C22 H3 0.98 . ?
C22 H52 0.98 . ?
C22 H4 0.98 . ?
C23 H7 0.98 . ?
C23 H5 0.98 . ?
C23 H6 0.98 . ?
C24 C25 1.390(3) . ?
C24 H8 0.95 . ?
C25 C26 1.373(3) . ?
C25 H49 0.95 . ?
C26 H9 0.95 . ?
C27 C28 1.386(3) . ?
C27 H16 0.95 . ?
C28 C29 1.500(3) . ?
C29 C30 1.526(3) . ?
C29 H11 0.99 . ?
C29 H12 0.99 . ?
C30 H13 0.98 . ?
C30 H14 0.98 . ?
C30 H15 0.98 . ?
C31 C32 1.390(3) . ?
C31 H40 0.95 . ?
C32 C40 1.511(3) . ?
C33 C34 1.520(3) . ?
C33 H22 0.99 . ?
C33 H21 0.99 . ?
C34 H19 0.98 . ?
C34 H18 0.98 . ?
C34 H20 0.98 . ?
C35 C36 1.369(3) . ?
C35 H24 0.95 . ?
C36 C37 1.394(3) . ?
C36 H34 0.95 . ?
C37 H25 0.95 . ?
C38 H26 0.98 . ?
C38 H27 0.98 . ?
C38 H28 0.98 . ?
C39 H30 0.98 . ?
C39 H29 0.98 . ?
C39 H31 0.98 . ?
C40 C41 1.531(3) . ?
C40 H35 0.99 . ?
C40 H39 0.99 . ?
C41 H36 0.98 . ?
C41 H37 0.98 . ?
C41 H38 0.98 . ?
C42 C43 1.527(3) . ?
C42 H45 0.99 . ?
C42 H44 0.99 . ?
C43 H48 0.98 . ?
C43 H46 0.98 . ?
C43 H47 0.98 . ?

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
C18 O1 H1O 104.3(13) . . ?
C4 O2 H2O 105.1(13) . . ?
C6 N1 C7 120.01(16) . . ?
C16 N2 C15 123.51(16) . . ?
C2 C1 H51 109.5 . . ?
C2 C1 H50 109.5 . . ?
H51 C1 H50 109.5 . . ?
C2 C1 H1 109.5 . . ?
H51 C1 H1 109.5 . . ?
H50 C1 H1 109.5 . . ?
C1 C2 C3 108.95(17) . . ?
C1 C2 C23 107.54(18) . . ?
C3 C2 C23 111.92(17) . . ?
C1 C2 C22 110.54(19) . . ?
C3 C2 C22 110.51(17) . . ?
C23 C2 C22 107.34(18) . . ?
C24 C3 C4 116.29(18) . . ?
C24 C3 C2 121.94(17) . . ?
C4 C3 C2 121.75(17) . . ?
O2 C4 C5 119.49(17) . . ?
O2 C4 C3 119.32(17) . . ?
C5 C4 C3 121.18(17) . . ?
C26 C5 C4 119.51(18) . . ?
C26 C5 C6 118.98(18) . . ?
C4 C5 C6 121.51(17) . . ?
N1 C6 C5 122.89(18) . . ?
N1 C6 H10 118.6 . . ?
C5 C6 H10 118.6 . . ?
C8 C7 C28 121.23(17) . . ?
C8 C7 N1 120.33(16) . . ?
C28 C7 N1 118.24(16) . . ?
C9 C8 C7 118.08(17) . . ?
C9 C8 C42 120.17(17) . . ?
C7 C8 C42 121.72(17) . . ?
C10 C9 C8 122.04(17) . . ?
C10 C9 H43 119 . . ?
C8 C9 H43 119 . . ?
C27 C10 C9 118.12(17) . . ?
C27 C10 C11 120.06(16) . . ?
C9 C10 C11 121.82(16) . . ?
C10 C11 C12 113.76(16) . . ?
C10 C11 H41 108.8 . . ?
C12 C11 H41 108.8 . . ?
C10 C11 H42 108.8 . . ?
C12 C11 H42 108.8 . . ?
H41 C11 H42 107.7 . . ?
C31 C12 C13 117.77(17) . . ?
C31 C12 C11 121.34(16) . . ?
C13 C12 C11 120.85(17) . . ?
C14 C13 C12 121.68(17) . . ?
C14 C13 H17 119.2 . . ?
C12 C13 H17 119.2 . . ?
C13 C14 C15 119.47(16) . . ?
C13 C14 C33 119.28(17) . . ?
C15 C14 C33 121.21(17) . . ?
C14 C15 C32 120.20(17) . . ?
C14 C15 N2 116.82(16) . . ?
C32 C15 N2 122.59(16) . . ?
N2 C16 C17 121.88(17) . . ?
N2 C16 H23 119.1 . . ?
C17 C16 H23 119.1 . . ?
C35 C17 C18 119.30(17) . . ?
C35 C17 C16 119.40(17) . . ?
C18 C17 C16 121.18(17) . . ?
O1 C18 C19 119.39(16) . . ?
O1 C18 C17 119.63(17) . . ?
C19 C18 C17 120.97(17) . . ?
C37 C19 C18 116.78(17) . . ?
C37 C19 C20 122.35(17) . . ?
C18 C19 C20 120.87(17) . . ?
C19 C20 C38 109.95(16) . . ?
C19 C20 C21 111.70(17) . . ?
C38 C20 C21 107.84(17) . . ?
C19 C20 C39 109.89(15) . . ?
C38 C20 C39 110.09(17) . . ?
C21 C20 C39 107.31(17) . . ?
C20 C21 H33 109.5 . . ?
C20 C21 H32 109.5 . . ?
H33 C21 H32 109.5 . . ?
C20 C21 H2 109.5 . . ?
H33 C21 H2 109.5 . . ?
H32 C21 H2 109.5 . . ?
C2 C22 H3 109.5 . . ?
C2 C22 H52 109.5 . . ?
H3 C22 H52 109.5 . . ?
C2 C22 H4 109.5 . . ?
H3 C22 H4 109.5 . . ?
H52 C22 H4 109.5 . . ?
C2 C23 H7 109.5 . . ?
C2 C23 H5 109.5 . . ?
H7 C23 H5 109.5 . . ?
C2 C23 H6 109.5 . . ?
H7 C23 H6 109.5 . . ?
H5 C23 H6 109.5 . . ?
C3 C24 C25 123.32(19) . . ?
C3 C24 H8 118.3 . . ?
C25 C24 H8 118.3 . . ?
C26 C25 C24 119.49(19) . . ?
C26 C25 H49 120.3 . . ?
C24 C25 H49 120.3 . . ?
C25 C26 C5 120.19(19) . . ?
C25 C26 H9 119.9 . . ?
C5 C26 H9 119.9 . . ?
C10 C27 C28 122.25(17) . . ?
C10 C27 H16 118.9 . . ?
C28 C27 H16 118.9 . . ?
C27 C28 C7 118.28(17) . . ?
C27 C28 C29 120.00(17) . . ?
C7 C28 C29 121.72(17) . . ?
C28 C29 C30 113.51(16) . . ?
C28 C29 H11 108.9 . . ?
C30 C29 H11 108.9 . . ?
C28 C29 H12 108.9 . . ?
C30 C29 H12 108.9 . . ?
H11 C29 H12 107.7 . . ?
C29 C30 H13 109.5 . . ?
C29 C30 H14 109.5 . . ?
H13 C30 H14 109.5 . . ?
C29 C30 H15 109.5 . . ?
H13 C30 H15 109.5 . . ?
H14 C30 H15 109.5 . . ?
C12 C31 C32 123.04(17) . . ?
C12 C31 H40 118.5 . . ?
C32 C31 H40 118.5 . . ?
C31 C32 C15 117.84(17) . . ?
C31 C32 C40 117.56(16) . . ?
C15 C32 C40 124.58(17) . . ?
C14 C33 C34 112.07(16) . . ?
C14 C33 H22 109.2 . . ?
C34 C33 H22 109.2 . . ?
C14 C33 H21 109.2 . . ?
C34 C33 H21 109.2 . . ?
H22 C33 H21 107.9 . . ?
C33 C34 H19 109.5 . . ?
C33 C34 H18 109.5 . . ?
H19 C34 H18 109.5 . . ?
C33 C34 H20 109.5 . . ?
H19 C34 H20 109.5 . . ?
H18 C34 H20 109.5 . . ?
C36 C35 C17 120.21(18) . . ?
C36 C35 H24 119.9 . . ?
C17 C35 H24 119.9 . . ?
C35 C36 C37 119.79(19) . . ?
C35 C36 H34 120.1 . . ?
C37 C36 H34 120.1 . . ?
C19 C37 C36 122.94(19) . . ?
C19 C37 H25 118.5 . . ?
C36 C37 H25 118.5 . . ?
C20 C38 H26 109.5 . . ?
C20 C38 H27 109.5 . . ?
H26 C38 H27 109.5 . . ?
C20 C38 H28 109.5 . . ?
H26 C38 H28 109.5 . . ?
H27 C38 H28 109.5 . . ?
C20 C39 H30 109.5 . . ?
C20 C39 H29 109.5 . . ?
H30 C39 H29 109.5 . . ?
C20 C39 H31 109.5 . . ?
H30 C39 H31 109.5 . . ?
H29 C39 H31 109.5 . . ?
C32 C40 C41 112.45(16) . . ?
C32 C40 H35 109.1 . . ?
C41 C40 H35 109.1 . . ?
C32 C40 H39 109.1 . . ?
C41 C40 H39 109.1 . . ?
H35 C40 H39 107.8 . . ?
C40 C41 H36 109.5 . . ?
C40 C41 H37 109.5 . . ?
H36 C41 H37 109.5 . . ?
C40 C41 H38 109.5 . . ?
H36 C41 H38 109.5 . . ?
H37 C41 H38 109.5 . . ?
C8 C42 C43 112.51(16) . . ?
C8 C42 H45 109.1 . . ?
C43 C42 H45 109.1 . . ?
C8 C42 H44 109.1 . . ?
C43 C42 H44 109.1 . . ?
H45 C42 H44 107.8 . . ?
C42 C43 H48 109.5 . . ?
C42 C43 H46 109.5 . . ?
H48 C43 H46 109.5 . . ?
C42 C43 H47 109.5 . . ?
H48 C43 H47 109.5 . . ?
H46 C43 H47 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
C1 C2 C3 C24 -115.9(2) . . . . ?
C23 C2 C3 C24 2.9(3) . . . . ?
C22 C2 C3 C24 122.4(2) . . . . ?
C1 C2 C3 C4 62.3(2) . . . . ?
C23 C2 C3 C4 -178.91(18) . . . . ?
C22 C2 C3 C4 -59.3(2) . . . . ?
C24 C3 C4 O2 -179.27(17) . . . . ?
C2 C3 C4 O2 2.4(3) . . . . ?
C24 C3 C4 C5 1.2(3) . . . . ?
C2 C3 C4 C5 -177.13(18) . . . . ?
O2 C4 C5 C26 -179.72(17) . . . . ?
C3 C4 C5 C26 -0.2(3) . . . . ?
O2 C4 C5 C6 0.7(3) . . . . ?
C3 C4 C5 C6 -179.76(17) . . . . ?
C7 N1 C6 C5 177.89(17) . . . . ?
C26 C5 C6 N1 -178.28(18) . . . . ?
C4 C5 C6 N1 1.3(3) . . . . ?
C6 N1 C7 C8 87.5(2) . . . . ?
C6 N1 C7 C28 -97.5(2) . . . . ?
C28 C7 C8 C9 1.4(3) . . . . ?
N1 C7 C8 C9 176.22(17) . . . . ?
C28 C7 C8 C42 -176.49(18) . . . . ?
N1 C7 C8 C42 -1.6(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C42 C8 C9 C10 177.07(18) . . . . ?
C8 C9 C10 C27 0.1(3) . . . . ?
C8 C9 C10 C11 -179.77(18) . . . . ?
C27 C10 C11 C12 56.8(2) . . . . ?
C9 C10 C11 C12 -123.31(19) . . . . ?
C10 C11 C12 C31 37.6(2) . . . . ?
C10 C11 C12 C13 -144.79(17) . . . . ?
C31 C12 C13 C14 0.7(3) . . . . ?
C11 C12 C13 C14 -176.95(16) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C12 C13 C14 C33 -178.55(17) . . . . ?
C13 C14 C15 C32 0.7(3) . . . . ?
C33 C14 C15 C32 178.28(16) . . . . ?
C13 C14 C15 N2 173.78(16) . . . . ?
C33 C14 C15 N2 -8.7(2) . . . . ?
C16 N2 C15 C14 136.01(18) . . . . ?
C16 N2 C15 C32 -51.1(3) . . . . ?
C15 N2 C16 C17 171.04(16) . . . . ?
N2 C16 C17 C35 -174.88(18) . . . . ?
N2 C16 C17 C18 1.0(3) . . . . ?
C35 C17 C18 O1 -179.26(17) . . . . ?
C16 C17 C18 O1 4.8(3) . . . . ?
C35 C17 C18 C19 1.2(3) . . . . ?
C16 C17 C18 C19 -174.67(17) . . . . ?
O1 C18 C19 C37 179.73(17) . . . . ?
C17 C18 C19 C37 -0.8(3) . . . . ?
O1 C18 C19 C20 -0.8(3) . . . . ?
C17 C18 C19 C20 178.69(17) . . . . ?
C37 C19 C20 C38 -119.6(2) . . . . ?
C18 C19 C20 C38 61.0(2) . . . . ?
C37 C19 C20 C21 0.1(3) . . . . ?
C18 C19 C20 C21 -179.32(18) . . . . ?
C37 C19 C20 C39 119.1(2) . . . . ?
C18 C19 C20 C39 -60.3(2) . . . . ?
C4 C3 C24 C25 -1.0(3) . . . . ?
C2 C3 C24 C25 177.29(19) . . . . ?
C3 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C5 1.3(3) . . . . ?
C4 C5 C26 C25 -1.1(3) . . . . ?
C6 C5 C26 C25 178.52(19) . . . . ?
C9 C10 C27 C28 0.1(3) . . . . ?
C11 C10 C27 C28 179.99(17) . . . . ?
C10 C27 C28 C7 0.4(3) . . . . ?
C10 C27 C28 C29 -179.57(17) . . . . ?
C8 C7 C28 C27 -1.2(3) . . . . ?
N1 C7 C28 C27 -176.13(17) . . . . ?
C8 C7 C28 C29 178.81(18) . . . . ?
N1 C7 C28 C29 3.9(3) . . . . ?
C27 C28 C29 C30 -94.2(2) . . . . ?
C7 C28 C29 C30 85.8(2) . . . . ?
C13 C12 C31 C32 -0.3(3) . . . . ?
C11 C12 C31 C32 177.40(17) . . . . ?
C12 C31 C32 C15 0.1(3) . . . . ?
C12 C31 C32 C40 -178.15(16) . . . . ?
C14 C15 C32 C31 -0.3(3) . . . . ?
N2 C15 C32 C31 -172.92(16) . . . . ?
C14 C15 C32 C40 177.78(16) . . . . ?
N2 C15 C32 C40 5.1(3) . . . . ?
C13 C14 C33 C34 86.4(2) . . . . ?
C15 C14 C33 C34 -91.1(2) . . . . ?
C18 C17 C35 C36 -0.8(3) . . . . ?
C16 C17 C35 C36 175.18(18) . . . . ?
C17 C35 C36 C37 -0.1(3) . . . . ?
C18 C19 C37 C36 -0.1(3) . . . . ?
C20 C19 C37 C36 -179.58(19) . . . . ?
C35 C36 C37 C19 0.5(3) . . . . ?
C31 C32 C40 C41 -76.8(2) . . . . ?
C15 C32 C40 C41 105.1(2) . . . . ?
C9 C8 C42 C43 -100.6(2) . . . . ?
C7 C8 C42 C43 77.2(2) . . . . ?

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
O1 H1O N2 0.92(2) 1.70(2) 2.565(2) 156(2) . yes
O2 H2O N1 0.95(2) 1.69(2) 2.586(2) 154(2) . yes


# END of CIF
_chemical_name_systematic        H2L5
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2321091'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza Verez'
;Unidade de Difraccion de Raios X Edificio CACTUS Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;

_audit_creation_date             2017-07-05T10:09:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C86 H104 N4 Ni2 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C88 H108 Cl4 N4 Ni2 O4'
_chemical_formula_weight         1545

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.6676(9)
_cell_length_b                   17.5879(8)
_cell_length_c                   23.6719(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.008(2)
_cell_angle_gamma                90
_cell_volume                     8037.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1991
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      24.19
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3280

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.958
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.932

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.055
_diffrn_reflns_number            46963
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.452
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             7369
_reflns_number_gt                5438
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+18.6494P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7369
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.55
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38292(15) 0.26883(16) 0.77159(12) 0.0137(6) Uani 1 1 d . . . . .
C2 C 0.43389(15) 0.31964(16) 0.80227(12) 0.0145(6) Uani 1 1 d . . . . .
C3 C 0.43825(15) 0.39126(16) 0.77997(12) 0.0148(6) Uani 1 1 d . . . . .
H3 H 0.473039 0.424254 0.799792 0.018 Uiso 1 1 calc R U . . .
C4 C 0.39479(15) 0.41966(16) 0.72964(12) 0.0130(6) Uani 1 1 d . . . . .
C5 C 0.34616(15) 0.37008(16) 0.70095(12) 0.0145(6) Uani 1 1 d . . . . .
H5 H 0.315123 0.387105 0.66757 0.017 Uiso 1 1 calc R U . . .
C6 C 0.34112(15) 0.29455(16) 0.71980(12) 0.0136(6) Uani 1 1 d . . . . .
C7 C 0.29444(15) 0.24484(16) 0.68446(12) 0.0147(6) Uani 1 1 d . . . . .
H7 H 0.261859 0.26773 0.654482 0.018 Uiso 1 1 calc R U . . .
C8 C 0.24260(15) 0.13380(16) 0.64455(12) 0.0136(6) Uani 1 1 d . . . . .
C9 C 0.23886(15) 0.15199(16) 0.58701(12) 0.0144(6) Uani 1 1 d . . . . .
H9 H 0.268575 0.189798 0.576426 0.017 Uiso 1 1 calc R U . . .
C10 C 0.19162(15) 0.11488(17) 0.54489(12) 0.0147(6) Uani 1 1 d . . . . .
H10 H 0.189008 0.128007 0.505603 0.018 Uiso 1 1 calc R U . . .
C11 C 0.14807(15) 0.05878(16) 0.55935(12) 0.0141(6) Uani 1 1 d . . . . .
C12 C 0.15305(15) 0.04077(16) 0.61715(12) 0.0144(6) Uani 1 1 d . . . . .
H12 H 0.124074 0.002193 0.627741 0.017 Uiso 1 1 calc R U . . .
C13 C 0.19940(15) 0.07790(16) 0.65963(12) 0.0143(6) Uani 1 1 d . . . . .
H13 H 0.201657 0.065198 0.698954 0.017 Uiso 1 1 calc R U . . .
C14 C 0.09399(16) 0.02102(18) 0.51403(12) 0.0189(7) Uani 1 1 d . . . . .
H14A H 0.088088 -0.032198 0.525831 0.023 Uiso 1 1 calc R U . . .
H14B H 0.049228 0.047424 0.512537 0.023 Uiso 1 1 calc R U . . .
C15 C 0.11078(15) 0.02078(16) 0.45437(12) 0.0137(6) Uani 1 1 d . . . . .
C16 C 0.07576(15) 0.06745(16) 0.41097(13) 0.0160(7) Uani 1 1 d . . . . .
H16 H 0.040043 0.099898 0.418753 0.019 Uiso 1 1 calc R U . . .
C17 C 0.09223(15) 0.06743(16) 0.35611(12) 0.0144(6) Uani 1 1 d . . . . .
H17 H 0.067917 0.099753 0.326946 0.017 Uiso 1 1 calc R U . . .
C18 C 0.14397(15) 0.02027(15) 0.34440(12) 0.0127(6) Uani 1 1 d . . . . .
C19 C 0.18015(15) -0.02611(16) 0.38768(12) 0.0148(6) Uani 1 1 d . . . . .
H19 H 0.216297 -0.058033 0.380046 0.018 Uiso 1 1 calc R U . . .
C20 C 0.16331(15) -0.02550(16) 0.44159(12) 0.0150(6) Uani 1 1 d . . . . .
H20 H 0.188152 -0.057444 0.470771 0.018 Uiso 1 1 calc R U . . .
C21 C 0.16330(15) -0.04555(17) 0.26330(12) 0.0153(6) Uani 1 1 d . . . . .
H21 H 0.163664 -0.088887 0.287309 0.018 Uiso 1 1 calc R U . . .
C22 C 0.16834(15) -0.05934(17) 0.20472(12) 0.0159(6) Uani 1 1 d . . . . .
C23 C 0.15241(15) -0.00083(17) 0.16321(12) 0.0159(6) Uani 1 1 d . . . . .
C24 C 0.15150(15) -0.01973(17) 0.10412(12) 0.0154(6) Uani 1 1 d . . . . .
C25 C 0.16857(16) -0.09274(18) 0.09163(13) 0.0196(7) Uani 1 1 d . . . . .
H25 H 0.169689 -0.104267 0.052608 0.024 Uiso 1 1 calc R U . . .
C26 C 0.18461(16) -0.15213(18) 0.13232(13) 0.0207(7) Uani 1 1 d . . . . .
C27 C 0.18333(16) -0.13387(17) 0.18837(13) 0.0198(7) Uani 1 1 d . . . . .
H27 H 0.192766 -0.172293 0.217004 0.024 Uiso 1 1 calc R U . . .
C28 C 0.48273(16) 0.29308(17) 0.85777(13) 0.0182(7) Uani 1 1 d . . . . .
C29 C 0.52512(17) 0.22487(19) 0.84401(14) 0.0259(8) Uani 1 1 d . . . . .
H29A H 0.554441 0.240403 0.816895 0.039 Uiso 1 1 calc R U . . .
H29B H 0.493724 0.184307 0.82679 0.039 Uiso 1 1 calc R U . . .
H29C H 0.554345 0.206246 0.879541 0.039 Uiso 1 1 calc R U . . .
C30 C 0.44044(16) 0.27025(18) 0.90321(13) 0.0210(7) Uani 1 1 d . . . . .
H30A H 0.471931 0.255369 0.938738 0.032 Uiso 1 1 calc R U . . .
H30B H 0.410218 0.227354 0.888897 0.032 Uiso 1 1 calc R U . . .
H30C H 0.412145 0.313439 0.911044 0.032 Uiso 1 1 calc R U . . .
C31 C 0.53278(18) 0.35509(19) 0.88361(15) 0.0293(8) Uani 1 1 d . . . . .
H31A H 0.562488 0.336107 0.918784 0.044 Uiso 1 1 calc R U . . .
H31B H 0.506662 0.399329 0.892867 0.044 Uiso 1 1 calc R U . . .
H31C H 0.561522 0.369873 0.855858 0.044 Uiso 1 1 calc R U . . .
C32 C 0.40486(16) 0.50087(17) 0.70921(13) 0.0171(7) Uani 1 1 d . . . . .
C33 C 0.39651(19) 0.55856(18) 0.75586(14) 0.0263(8) Uani 1 1 d . . . . .
H33A H 0.350446 0.553083 0.765469 0.039 Uiso 1 1 calc R U . . .
H33B H 0.401754 0.610158 0.741652 0.039 Uiso 1 1 calc R U . . .
H33C H 0.431976 0.549376 0.790304 0.039 Uiso 1 1 calc R U . . .
C34 C 0.47786(17) 0.50855(19) 0.69554(16) 0.0305(8) Uani 1 1 d . . . . .
H34A H 0.512333 0.493704 0.72933 0.046 Uiso 1 1 calc R U . . .
H34B H 0.485812 0.561435 0.685498 0.046 Uiso 1 1 calc R U . . .
H34C H 0.481989 0.475408 0.66309 0.046 Uiso 1 1 calc R U . . .
C35 C 0.35191(17) 0.52134(18) 0.65543(13) 0.0237(7) Uani 1 1 d . . . . .
H35A H 0.355152 0.484875 0.624751 0.036 Uiso 1 1 calc R U . . .
H35B H 0.361366 0.572663 0.642776 0.036 Uiso 1 1 calc R U . . .
H35C H 0.305226 0.519625 0.664221 0.036 Uiso 1 1 calc R U . . .
C36 C 0.13192(16) 0.04095(17) 0.05712(12) 0.0183(7) Uani 1 1 d . . . . .
C37 C 0.18193(16) 0.10849(18) 0.06791(13) 0.0222(7) Uani 1 1 d . . . . .
H37A H 0.18102 0.13035 0.105836 0.033 Uiso 1 1 calc R U . . .
H37B H 0.1678 0.14716 0.038178 0.033 Uiso 1 1 calc R U . . .
H37C H 0.228962 0.091152 0.066607 0.033 Uiso 1 1 calc R U . . .
C38 C 0.05733(16) 0.06703(18) 0.05613(13) 0.0193(7) Uani 1 1 d . . . . .
H38A H 0.026313 0.022946 0.050221 0.029 Uiso 1 1 calc R U . . .
H38B H 0.043494 0.103424 0.024684 0.029 Uiso 1 1 calc R U . . .
H38C H 0.054512 0.091398 0.092838 0.029 Uiso 1 1 calc R U . . .
C39 C 0.13490(17) 0.00965(19) -0.00289(13) 0.0245(7) Uani 1 1 d . . . . .
H39A H 0.182147 -0.007317 -0.003786 0.037 Uiso 1 1 calc R U . . .
H39B H 0.121518 0.049653 -0.031676 0.037 Uiso 1 1 calc R U . . .
H39C H 0.10295 -0.033387 -0.011503 0.037 Uiso 1 1 calc R U . . .
C40 C 0.20413(19) -0.23059(19) 0.11255(14) 0.0293(8) Uani 1 1 d . . . . .
C41 C 0.2710(2) -0.2241(2) 0.08825(17) 0.0434(10) Uani 1 1 d . . . . .
H41A H 0.26427 -0.187061 0.056752 0.065 Uiso 1 1 calc R U . . .
H41B H 0.28235 -0.273797 0.073763 0.065 Uiso 1 1 calc R U . . .
H41C H 0.308989 -0.207344 0.118739 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1463(2) -0.2616(2) 0.06562(15) 0.0343(9) Uani 1 1 d . . . . .
H42A H 0.103808 -0.267265 0.081102 0.051 Uiso 1 1 calc R U . . .
H42B H 0.160091 -0.311212 0.052651 0.051 Uiso 1 1 calc R U . . .
H42C H 0.138054 -0.226215 0.033054 0.051 Uiso 1 1 calc R U . . .
C43 C 0.2166(3) -0.2872(2) 0.16267(17) 0.0533(13) Uani 1 1 d . . . . .
H43A H 0.255916 -0.270166 0.191795 0.08 Uiso 1 1 calc R U . . .
H43B H 0.226706 -0.337512 0.148441 0.08 Uiso 1 1 calc R U . . .
H43C H 0.175077 -0.290272 0.179818 0.08 Uiso 1 1 calc R U . . .
N1 N 0.29156(12) 0.17123(13) 0.68880(10) 0.0133(5) Uani 1 1 d . . . . .
N2 N 0.15829(12) 0.02010(13) 0.28687(10) 0.0141(5) Uani 1 1 d . . . . .
O1 O 0.37507(11) 0.20091(11) 0.79206(8) 0.0176(5) Uani 1 1 d . . . . .
O2 O 0.13640(10) 0.06795(11) 0.17674(8) 0.0168(5) Uani 1 1 d . . . . .
Ni1 Ni 0.34139(2) 0.11473(2) 0.75204(2) 0.01453(12) Uani 1 1 d . . . . .
C44 C 0.5058(2) 0.8098(2) 0.85600(18) 0.0446(11) Uani 1 1 d . . . . .
H44A H 0.46687 0.840611 0.864573 0.054 Uiso 1 1 calc R U . . .
H44B H 0.530951 0.840812 0.831777 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.56208(7) 0.78669(7) 0.92072(5) 0.0689(4) Uani 1 1 d . . . . .
Cl2 Cl 0.47291(6) 0.72804(6) 0.81796(4) 0.0459(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.309(3) . ?
C1 C6 1.414(4) . ?
C1 C2 1.433(4) . ?
C2 C3 1.375(4) . ?
C2 C28 1.544(4) . ?
C3 C4 1.418(4) . ?
C3 H3 0.95 . ?
C4 C5 1.374(4) . ?
C4 C32 1.533(4) . ?
C5 C6 1.411(4) . ?
C5 H5 0.95 . ?
C6 C7 1.419(4) . ?
C7 N1 1.301(4) . ?
C7 H7 0.95 . ?
C8 C9 1.387(4) . ?
C8 C13 1.390(4) . ?
C8 N1 1.440(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.95 . ?
C10 C11 1.392(4) . ?
C10 H10 0.95 . ?
C11 C12 1.390(4) . ?
C11 C14 1.512(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.511(4) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.390(4) . ?
C15 C20 1.393(4) . ?
C16 C17 1.397(4) . ?
C16 H16 0.95 . ?
C17 C18 1.381(4) . ?
C17 H17 0.95 . ?
C18 C19 1.394(4) . ?
C18 N2 1.442(4) . ?
C19 C20 1.378(4) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 N2 1.294(4) . ?
C21 C22 1.430(4) . ?
C21 H21 0.95 . ?
C22 C27 1.414(4) . ?
C22 C23 1.416(4) . ?
C23 O2 1.305(4) . ?
C23 C24 1.434(4) . ?
C24 C25 1.374(4) . ?
C24 C36 1.537(4) . ?
C25 C26 1.415(4) . ?
C25 H25 0.95 . ?
C26 C27 1.370(4) . ?
C26 C40 1.530(4) . ?
C27 H27 0.95 . ?
C28 C31 1.517(4) . ?
C28 C29 1.531(4) . ?
C28 C30 1.534(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C35 1.526(4) . ?
C32 C33 1.531(4) . ?
C32 C34 1.537(4) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C39 1.535(4) . ?
C36 C37 1.532(4) . ?
C36 C38 1.533(4) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C42 1.530(5) . ?
C40 C43 1.533(5) . ?
C40 C41 1.537(5) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
N1 Ni1 1.905(2) . ?
N2 Ni1 1.903(2) 2_556 ?
O1 Ni1 1.8421(19) . ?
O2 Ni1 1.8516(19) 2_556 ?
C44 Cl2 1.753(4) . ?
C44 Cl1 1.758(5) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?

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 C1 C6 121.5(3) . . ?
O1 C1 C2 120.1(3) . . ?
C6 C1 C2 118.3(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C28 122.0(3) . . ?
C1 C2 C28 120.3(3) . . ?
C2 C3 C4 125.0(3) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C5 C4 C3 116.3(3) . . ?
C5 C4 C32 123.7(3) . . ?
C3 C4 C32 120.0(3) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C7 118.1(3) . . ?
C1 C6 C7 121.2(3) . . ?
N1 C7 C6 126.8(3) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C9 C8 C13 119.7(3) . . ?
C9 C8 N1 120.8(3) . . ?
C13 C8 N1 119.6(2) . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C14 120.4(3) . . ?
C10 C11 C14 121.3(3) . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C8 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
C15 C14 C11 114.5(2) . . ?
C15 C14 H14A 108.6 . . ?
C11 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 117.9(3) . . ?
C16 C15 C14 121.6(3) . . ?
C20 C15 C14 120.5(3) . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 N2 118.4(2) . . ?
C19 C18 N2 121.9(3) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
N2 C21 C22 126.5(3) . . ?
N2 C21 H21 116.8 . . ?
C22 C21 H21 116.8 . . ?
C27 C22 C23 120.9(3) . . ?
C27 C22 C21 118.6(3) . . ?
C23 C22 C21 120.2(3) . . ?
O2 C23 C22 122.3(3) . . ?
O2 C23 C24 119.7(3) . . ?
C22 C23 C24 117.9(3) . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 C36 122.1(3) . . ?
C23 C24 C36 120.0(3) . . ?
C24 C25 C26 125.1(3) . . ?
C24 C25 H25 117.4 . . ?
C26 C25 H25 117.4 . . ?
C27 C26 C25 116.3(3) . . ?
C27 C26 C40 124.0(3) . . ?
C25 C26 C40 119.6(3) . . ?
C26 C27 C22 121.7(3) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
C31 C28 C29 108.1(3) . . ?
C31 C28 C30 107.6(3) . . ?
C29 C28 C30 109.5(3) . . ?
C31 C28 C2 112.1(2) . . ?
C29 C28 C2 109.4(2) . . ?
C30 C28 C2 110.1(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C4 112.0(2) . . ?
C35 C32 C33 107.2(3) . . ?
C4 C32 C33 110.6(2) . . ?
C35 C32 C34 108.6(3) . . ?
C4 C32 C34 109.3(2) . . ?
C33 C32 C34 109.1(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C36 C37 107.2(2) . . ?
C39 C36 C38 107.4(2) . . ?
C37 C36 C38 110.6(3) . . ?
C39 C36 C24 111.9(3) . . ?
C37 C36 C24 110.7(2) . . ?
C38 C36 C24 109.0(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 C42 110.4(3) . . ?
C26 C40 C43 111.2(3) . . ?
C42 C40 C43 108.5(3) . . ?
C26 C40 C41 109.3(3) . . ?
C42 C40 C41 109.0(3) . . ?
C43 C40 C41 108.4(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C7 N1 C8 115.5(2) . . ?
C7 N1 Ni1 123.9(2) . . ?
C8 N1 Ni1 120.37(18) . . ?
C21 N2 C18 117.0(2) . . ?
C21 N2 Ni1 124.3(2) . 2_556 ?
C18 N2 Ni1 118.33(18) . 2_556 ?
C1 O1 Ni1 128.07(18) . . ?
C23 O2 Ni1 127.54(18) . 2_556 ?
O1 Ni1 O2 84.16(9) . 2_556 ?
O1 Ni1 N2 159.14(10) . 2_556 ?
O2 Ni1 N2 91.73(9) 2_556 2_556 ?
O1 Ni1 N1 93.18(9) . . ?
O2 Ni1 N1 160.70(10) 2_556 . ?
N2 Ni1 N1 97.16(10) 2_556 . ?
Cl2 C44 Cl1 111.5(2) . . ?
Cl2 C44 H44A 109.3 . . ?
Cl1 C44 H44A 109.3 . . ?
Cl2 C44 H44B 109.3 . . ?
Cl1 C44 H44B 109.3 . . ?
H44A C44 H44B 108 . . ?

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
O1 C1 C2 C3 -177.7(3) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
O1 C1 C2 C28 3.6(4) . . . . ?
C6 C1 C2 C28 -177.6(3) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C28 C2 C3 C4 -179.4(3) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C2 C3 C4 C32 179.9(3) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C32 C4 C5 C6 176.7(3) . . . . ?
C4 C5 C6 C1 4.7(4) . . . . ?
C4 C5 C6 C7 -173.5(3) . . . . ?
O1 C1 C6 C5 174.5(3) . . . . ?
C2 C1 C6 C5 -4.4(4) . . . . ?
O1 C1 C6 C7 -7.4(4) . . . . ?
C2 C1 C6 C7 173.8(3) . . . . ?
C5 C6 C7 N1 166.5(3) . . . . ?
C1 C6 C7 N1 -11.7(5) . . . . ?
C13 C8 C9 C10 0.6(4) . . . . ?
N1 C8 C9 C10 179.5(3) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C9 C10 C11 C14 176.8(3) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C14 C11 C12 C13 -176.1(3) . . . . ?
C11 C12 C13 C8 -0.7(4) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
N1 C8 C13 C12 -178.9(3) . . . . ?
C12 C11 C14 C15 -157.1(3) . . . . ?
C10 C11 C14 C15 26.1(4) . . . . ?
C11 C14 C15 C16 -107.2(3) . . . . ?
C11 C14 C15 C20 71.4(4) . . . . ?
C20 C15 C16 C17 0.6(4) . . . . ?
C14 C15 C16 C17 179.3(3) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C16 C17 C18 N2 178.3(2) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
N2 C18 C19 C20 -178.2(3) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C16 C15 C20 C19 -0.6(4) . . . . ?
C14 C15 C20 C19 -179.2(3) . . . . ?
N2 C21 C22 C27 171.1(3) . . . . ?
N2 C21 C22 C23 -14.5(5) . . . . ?
C27 C22 C23 O2 178.0(3) . . . . ?
C21 C22 C23 O2 3.7(4) . . . . ?
C27 C22 C23 C24 0.4(4) . . . . ?
C21 C22 C23 C24 -173.8(3) . . . . ?
O2 C23 C24 C25 -179.9(3) . . . . ?
C22 C23 C24 C25 -2.3(4) . . . . ?
O2 C23 C24 C36 0.1(4) . . . . ?
C22 C23 C24 C36 177.8(3) . . . . ?
C23 C24 C25 C26 2.5(5) . . . . ?
C36 C24 C25 C26 -177.6(3) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C24 C25 C26 C40 -178.8(3) . . . . ?
C25 C26 C27 C22 -1.4(5) . . . . ?
C40 C26 C27 C22 176.7(3) . . . . ?
C23 C22 C27 C26 1.5(5) . . . . ?
C21 C22 C27 C26 175.8(3) . . . . ?
C3 C2 C28 C31 1.2(4) . . . . ?
C1 C2 C28 C31 179.9(3) . . . . ?
C3 C2 C28 C29 -118.7(3) . . . . ?
C1 C2 C28 C29 60.0(3) . . . . ?
C3 C2 C28 C30 120.9(3) . . . . ?
C1 C2 C28 C30 -60.3(3) . . . . ?
C5 C4 C32 C35 3.3(4) . . . . ?
C3 C4 C32 C35 -178.4(3) . . . . ?
C5 C4 C32 C33 122.7(3) . . . . ?
C3 C4 C32 C33 -59.0(4) . . . . ?
C5 C4 C32 C34 -117.2(3) . . . . ?
C3 C4 C32 C34 61.1(3) . . . . ?
C25 C24 C36 C39 -0.6(4) . . . . ?
C23 C24 C36 C39 179.3(3) . . . . ?
C25 C24 C36 C37 -120.1(3) . . . . ?
C23 C24 C36 C37 59.9(3) . . . . ?
C25 C24 C36 C38 118.0(3) . . . . ?
C23 C24 C36 C38 -62.1(3) . . . . ?
C27 C26 C40 C42 124.8(3) . . . . ?
C25 C26 C40 C42 -57.2(4) . . . . ?
C27 C26 C40 C43 4.3(5) . . . . ?
C25 C26 C40 C43 -177.7(3) . . . . ?
C27 C26 C40 C41 -115.4(4) . . . . ?
C25 C26 C40 C41 62.6(4) . . . . ?
C6 C7 N1 C8 -175.4(3) . . . . ?
C6 C7 N1 Ni1 10.0(4) . . . . ?
C9 C8 N1 C7 46.6(4) . . . . ?
C13 C8 N1 C7 -134.5(3) . . . . ?
C9 C8 N1 Ni1 -138.6(2) . . . . ?
C13 C8 N1 Ni1 40.3(3) . . . . ?
C22 C21 N2 C18 171.5(3) . . . . ?
C22 C21 N2 Ni1 -1.5(4) . . . 2_556 ?
C17 C18 N2 C21 -132.2(3) . . . . ?
C19 C18 N2 C21 47.1(4) . . . . ?
C17 C18 N2 Ni1 41.2(3) . . . 2_556 ?
C19 C18 N2 Ni1 -139.5(2) . . . 2_556 ?
C6 C1 O1 Ni1 27.1(4) . . . . ?
C2 C1 O1 Ni1 -154.1(2) . . . . ?
C22 C23 O2 Ni1 22.9(4) . . . 2_556 ?
C24 C23 O2 Ni1 -159.6(2) . . . 2_556 ?
C1 O1 Ni1 O2 175.8(2) . . . 2_556 ?
C1 O1 Ni1 N2 96.4(3) . . . 2_556 ?
C1 O1 Ni1 N1 -23.4(2) . . . . ?


# END of CIF
_chemical_name_systematic        Ni2(L3)2
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2321089'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza Verez'
;Unidade de Difraccion de Raios X Edificio CACTUS Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;

_audit_creation_date             2018-02-28T12:41:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C70 H72 N4 O4 Zn2, 2.8(C H4 O)'
_chemical_formula_sum            'C72.80 H83.20 N4 O6.80 Zn2'
_chemical_formula_weight         1253.77

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9567(6)
_cell_length_b                   14.1684(5)
_cell_length_c                   20.5193(10)
_cell_angle_alpha                88.561(2)
_cell_angle_beta                 74.498(2)
_cell_angle_gamma                79.166(2)
_cell_volume                     3288.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1995
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.82
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1325

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.901
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.905

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.046087
_diffrn_orient_matrix_ub_12      0.009669
_diffrn_orient_matrix_ub_13      0.048559
_diffrn_orient_matrix_ub_21      0.075001
_diffrn_orient_matrix_ub_22      -0.002548
_diffrn_orient_matrix_ub_23      0.01339
_diffrn_orient_matrix_ub_31      -0.007848
_diffrn_orient_matrix_ub_32      0.071187
_diffrn_orient_matrix_ub_33      -0.004756
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_number            80891
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.812
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             15651
_reflns_number_gt                10805
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+1.1416P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15651
_refine_ls_number_parameters     794
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.48014(2) 0.82174(2) 0.55571(2) 0.02068(8) Uani 1 1 d . . . . .
Zn2 Zn 0.76762(3) 0.50505(2) 0.00538(2) 0.02497(8) Uani 1 1 d . . . . .
C1 C 0.6917(2) 0.79253(16) 0.60077(12) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.7651(2) 0.82250(18) 0.63670(13) 0.0269(6) Uani 1 1 d . . . . .
H2 H 0.746147 0.886476 0.654578 0.032 Uiso 1 1 calc R U . . .
C3 C 0.8629(2) 0.76228(19) 0.64661(13) 0.0304(6) Uani 1 1 d . . . . .
H3 H 0.909013 0.78582 0.671457 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8976(2) 0.66644(19) 0.62118(13) 0.0279(6) Uani 1 1 d . . . . .
C5 C 0.8274(2) 0.63703(17) 0.58571(12) 0.0247(5) Uani 1 1 d . . . . .
H5 H 0.848494 0.573143 0.567565 0.03 Uiso 1 1 calc R U . . .
C6 C 0.7251(2) 0.69656(16) 0.57457(12) 0.0195(5) Uani 1 1 d . . . . .
C7 C 0.6642(2) 0.65312(16) 0.53549(12) 0.0207(5) Uani 1 1 d . . . . .
H7 H 0.699965 0.589924 0.518102 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5277(2) 0.63939(15) 0.47454(12) 0.0203(5) Uani 1 1 d . . . . .
C9 C 0.6068(2) 0.58446(19) 0.42042(13) 0.0304(6) Uani 1 1 d . . . . .
H9 H 0.689323 0.579073 0.414404 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5671(2) 0.53806(19) 0.37572(13) 0.0325(6) Uani 1 1 d . . . . .
H10 H 0.622845 0.499389 0.340037 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4476(2) 0.54630(17) 0.38140(12) 0.0250(5) Uani 1 1 d . . . . .
C12 C 0.3690(2) 0.60309(18) 0.43464(13) 0.0280(6) Uani 1 1 d . . . . .
H12 H 0.286579 0.610811 0.43933 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4080(2) 0.64870(16) 0.48104(13) 0.0243(5) Uani 1 1 d . . . . .
H13 H 0.352375 0.686368 0.51731 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4069(2) 0.49534(19) 0.33103(13) 0.0304(6) Uani 1 1 d . . . . .
H14A H 0.319847 0.51382 0.340791 0.036 Uiso 1 1 calc R U . . .
H14B H 0.42625 0.425181 0.337114 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4611(2) 0.51689(18) 0.25825(13) 0.0260(5) Uani 1 1 d . . . . .
C16 C 0.5019(2) 0.44349(17) 0.20933(13) 0.0284(6) Uani 1 1 d . . . . .
H16 H 0.496891 0.379267 0.222324 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5496(2) 0.46174(17) 0.14218(13) 0.0287(6) Uani 1 1 d . . . . .
H17 H 0.578542 0.410205 0.10973 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5552(2) 0.55515(17) 0.12223(12) 0.0243(5) Uani 1 1 d . . . . .
C19 C 0.5182(2) 0.62926(18) 0.17081(13) 0.0308(6) Uani 1 1 d . . . . .
H19 H 0.52478 0.693233 0.157802 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4719(2) 0.61004(18) 0.23796(13) 0.0314(6) Uani 1 1 d . . . . .
H20 H 0.447137 0.661125 0.270787 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5495(2) 0.64306(17) 0.02491(13) 0.0266(5) Uani 1 1 d . . . . .
H21 H 0.476186 0.676625 0.052169 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5878(2) 0.67577(16) -0.04270(12) 0.0243(5) Uani 1 1 d . . . . .
C23 C 0.6989(2) 0.63964(16) -0.08920(12) 0.0235(5) Uani 1 1 d . . . . .
C24 C 0.7167(2) 0.67639(17) -0.15464(13) 0.0277(6) Uani 1 1 d . . . . .
H24 H 0.788273 0.651929 -0.187687 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6351(2) 0.74605(17) -0.17277(13) 0.0279(6) Uani 1 1 d . . . . .
H25 H 0.652143 0.768383 -0.217752 0.033 Uiso 1 1 calc R U . . .
C26 C 0.5271(2) 0.78540(16) -0.12688(13) 0.0258(5) Uani 1 1 d . . . . .
C27 C 0.5071(2) 0.74854(17) -0.06309(13) 0.0272(6) Uani 1 1 d . . . . .
H27 H 0.434751 0.773518 -0.030852 0.033 Uiso 1 1 calc R U . . .
C28 C 1.0077(2) 0.6006(2) 0.63329(14) 0.0342(6) Uani 1 1 d . . . . .
C29 C 1.0297(3) 0.5012(3) 0.5993(2) 0.0764(13) Uani 1 1 d . . . . .
H29A H 1.097005 0.459845 0.610604 0.115 Uiso 1 1 calc R U . . .
H29B H 1.047117 0.507831 0.550087 0.115 Uiso 1 1 calc R U . . .
H29C H 0.959206 0.472404 0.615322 0.115 Uiso 1 1 calc R U . . .
C30 C 1.1162(3) 0.6458(3) 0.60517(19) 0.0667(11) Uani 1 1 d . . . . .
H30A H 1.101931 0.710672 0.62487 0.1 Uiso 1 1 calc R U . . .
H30B H 1.131883 0.64936 0.555873 0.1 Uiso 1 1 calc R U . . .
H30C H 1.18459 0.606437 0.616665 0.1 Uiso 1 1 calc R U . . .
C31 C 0.9921(3) 0.5853(2) 0.70732(16) 0.0530(9) Uani 1 1 d . . . . .
H31A H 1.063024 0.543708 0.714344 0.08 Uiso 1 1 calc R U . . .
H31B H 0.923477 0.554782 0.7254 0.08 Uiso 1 1 calc R U . . .
H31C H 0.979584 0.647395 0.730721 0.08 Uiso 1 1 calc R U . . .
C32 C 0.4399(2) 0.86863(18) -0.14599(14) 0.0309(6) Uani 1 1 d . . . . .
C33 C 0.3127(3) 0.8633(2) -0.10828(16) 0.0436(7) Uani 1 1 d . . . . .
H33A H 0.25863 0.91509 -0.122887 0.065 Uiso 1 1 calc R U . . .
H33B H 0.302217 0.870365 -0.059511 0.065 Uiso 1 1 calc R U . . .
H33C H 0.295605 0.801064 -0.118219 0.065 Uiso 1 1 calc R U . . .
C34 C 0.4675(3) 0.9631(2) -0.12458(18) 0.0498(8) Uani 1 1 d . . . . .
H34A H 0.54761 0.969409 -0.150085 0.075 Uiso 1 1 calc R U . . .
H34B H 0.462113 0.96255 -0.07607 0.075 Uiso 1 1 calc R U . . .
H34C H 0.410539 1.017469 -0.133952 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4517(3) 0.86812(19) -0.22187(14) 0.0377(7) Uani 1 1 d . . . . .
H35A H 0.442587 0.80525 -0.236323 0.057 Uiso 1 1 calc R U . . .
H35B H 0.529784 0.880566 -0.246225 0.057 Uiso 1 1 calc R U . . .
H35C H 0.390362 0.918216 -0.231807 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2366(2) 0.91104(15) 0.60644(13) 0.0227(5) Uani 1 1 d . . . . .
C37 C 0.1348(2) 0.93451(17) 0.66040(13) 0.0270(6) Uani 1 1 d . . . . .
H37 H 0.128448 0.898343 0.70041 0.032 Uiso 1 1 calc R U . . .
C38 C 0.0438(2) 1.00843(17) 0.65712(13) 0.0268(6) Uani 1 1 d . . . . .
H38 H -0.022896 1.022573 0.695276 0.032 Uiso 1 1 calc R U . . .
C39 C 0.0463(2) 1.06366(16) 0.59903(13) 0.0237(5) Uani 1 1 d . . . . .
C40 C 0.1450(2) 1.03955(16) 0.54544(13) 0.0220(5) Uani 1 1 d . . . . .
H40 H 0.148702 1.074973 0.505238 0.026 Uiso 1 1 calc R U . . .
C41 C 0.2410(2) 0.96513(15) 0.54682(12) 0.0197(5) Uani 1 1 d . . . . .
C42 C 0.3376(2) 0.95269(15) 0.48679(12) 0.0197(5) Uani 1 1 d . . . . .
H42 H 0.326217 0.990619 0.449427 0.024 Uiso 1 1 calc R U . . .
C43 C 0.5214(2) 0.88709(15) 0.41289(12) 0.0184(5) Uani 1 1 d . . . . .
C44 C 0.4879(2) 0.89783(16) 0.35308(12) 0.0243(5) Uani 1 1 d . . . . .
H44 H 0.406478 0.910808 0.35428 0.029 Uiso 1 1 calc R U . . .
C45 C 0.5728(2) 0.88970(16) 0.29165(13) 0.0254(5) Uani 1 1 d . . . . .
H45 H 0.54859 0.896616 0.251033 0.03 Uiso 1 1 calc R U . . .
C46 C 0.6926(2) 0.87167(15) 0.28789(12) 0.0205(5) Uani 1 1 d . . . . .
C47 C 0.7245(2) 0.85870(16) 0.34813(13) 0.0241(5) Uani 1 1 d . . . . .
H47 H 0.805938 0.845249 0.346944 0.029 Uiso 1 1 calc R U . . .
C48 C 0.6408(2) 0.86488(16) 0.40986(12) 0.0212(5) Uani 1 1 d . . . . .
H48 H 0.664985 0.853889 0.450326 0.025 Uiso 1 1 calc R U . . .
C49 C 0.7843(2) 0.86472(16) 0.22090(12) 0.0240(5) Uani 1 1 d . . . . .
H49A H 0.860419 0.872222 0.228671 0.029 Uiso 1 1 calc R U . . .
H49B H 0.760457 0.918386 0.192651 0.029 Uiso 1 1 calc R U . . .
C50 C 0.8022(2) 0.77053(16) 0.18252(12) 0.0215(5) Uani 1 1 d . . . . .
C51 C 0.8065(2) 0.76854(16) 0.11450(12) 0.0246(5) Uani 1 1 d . . . . .
H51 H 0.796307 0.82734 0.091601 0.03 Uiso 1 1 calc R U . . .
C52 C 0.8254(2) 0.68261(17) 0.07924(12) 0.0254(5) Uani 1 1 d . . . . .
H52 H 0.826654 0.682851 0.032747 0.031 Uiso 1 1 calc R U . . .
C53 C 0.8424(2) 0.59644(16) 0.11139(12) 0.0221(5) Uani 1 1 d . . . . .
C54 C 0.8342(2) 0.59743(17) 0.18008(13) 0.0306(6) Uani 1 1 d . . . . .
H54 H 0.841789 0.538589 0.203171 0.037 Uiso 1 1 calc R U . . .
C55 C 0.8150(2) 0.68311(17) 0.21494(13) 0.0300(6) Uani 1 1 d . . . . .
H55 H 0.810365 0.682725 0.261886 0.036 Uiso 1 1 calc R U . . .
C56 C 0.9214(2) 0.43159(16) 0.09036(12) 0.0225(5) Uani 1 1 d . . . . .
H56 H 0.961954 0.439221 0.123283 0.027 Uiso 1 1 calc R U . . .
C57 C 0.9359(2) 0.33600(16) 0.06427(12) 0.0228(5) Uani 1 1 d . . . . .
C58 C 0.8862(2) 0.30983(16) 0.01350(12) 0.0255(5) Uani 1 1 d . . . . .
C59 C 0.9140(2) 0.21230(17) -0.00725(13) 0.0293(6) Uani 1 1 d . . . . .
H59 H 0.886604 0.192893 -0.043282 0.035 Uiso 1 1 calc R U . . .
C60 C 0.9795(2) 0.14484(17) 0.02334(13) 0.0291(6) Uani 1 1 d . . . . .
H60 H 0.995596 0.079782 0.007884 0.035 Uiso 1 1 calc R U . . .
C61 C 1.0241(2) 0.16755(17) 0.07661(13) 0.0257(5) Uani 1 1 d . . . . .
C62 C 1.0036(2) 0.26337(16) 0.09421(12) 0.0233(5) Uani 1 1 d . . . . .
H62 H 1.036371 0.281958 0.128156 0.028 Uiso 1 1 calc R U . . .
C63 C -0.0546(2) 1.14799(17) 0.59809(14) 0.0278(6) Uani 1 1 d . . . . .
C64 C -0.1720(2) 1.1142(2) 0.62074(16) 0.0407(7) Uani 1 1 d . . . . .
H64A H -0.18482 1.093768 0.667719 0.061 Uiso 1 1 calc R U . . .
H64B H -0.170926 1.060079 0.591646 0.061 Uiso 1 1 calc R U . . .
H64C H -0.236034 1.167071 0.617477 0.061 Uiso 1 1 calc R U . . .
C65 C -0.0532(3) 1.2284(2) 0.64516(19) 0.0511(9) Uani 1 1 d . . . . .
H65A H -0.057715 1.20367 0.690634 0.077 Uiso 1 1 calc R U . . .
H65B H -0.121012 1.280267 0.646904 0.077 Uiso 1 1 calc R U . . .
H65C H 0.020153 1.253334 0.628333 0.077 Uiso 1 1 calc R U . . .
C66 C -0.0443(3) 1.1861(2) 0.52633(17) 0.0546(9) Uani 1 1 d . . . . .
H66A H -0.113987 1.235317 0.526512 0.082 Uiso 1 1 calc R U . . .
H66B H -0.039239 1.133086 0.495292 0.082 Uiso 1 1 calc R U . . .
H66C H 0.026941 1.21429 0.511433 0.082 Uiso 1 1 calc R U . . .
C67 C 1.0896(2) 0.08682(17) 0.11131(13) 0.0302(6) Uani 1 1 d . . . . .
C68 C 1.2019(3) 0.0373(2) 0.06002(16) 0.0490(8) Uani 1 1 d . . . . .
H68A H 1.181233 0.013156 0.021255 0.074 Uiso 1 1 calc R U . . .
H68B H 1.242009 -0.016577 0.081301 0.074 Uiso 1 1 calc R U . . .
H68C H 1.254479 0.083369 0.044576 0.074 Uiso 1 1 calc R U . . .
C69 C 1.0087(3) 0.01356(18) 0.13783(14) 0.0359(7) Uani 1 1 d . . . . .
H69A H 0.936802 0.045535 0.170788 0.054 Uiso 1 1 calc R U . . .
H69B H 1.050419 -0.038734 0.159603 0.054 Uiso 1 1 calc R U . . .
H69C H 0.98762 -0.012702 0.099977 0.054 Uiso 1 1 calc R U . . .
C70 C 1.1214(3) 0.12418(18) 0.17186(15) 0.0369(7) Uani 1 1 d . . . . .
H70A H 1.177474 0.167598 0.156257 0.055 Uiso 1 1 calc R U . . .
H70B H 1.157508 0.06992 0.194624 0.055 Uiso 1 1 calc R U . . .
H70C H 1.049742 0.159008 0.203564 0.055 Uiso 1 1 calc R U . . .
N1 N 0.56644(17) 0.68976(12) 0.52113(10) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.60414(18) 0.57284(14) 0.05264(10) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.85873(18) 0.50895(13) 0.07393(10) 0.0228(4) Uani 1 1 d . . . . .
N4 N 0.43863(17) 0.89522(12) 0.47811(10) 0.0183(4) Uani 1 1 d . . . . .
O1 O 0.59922(15) 0.85378(11) 0.59342(8) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.78357(15) 0.57556(12) -0.07556(9) 0.0281(4) Uani 1 1 d . . . . .
O3 O 0.81728(16) 0.37015(11) -0.01587(9) 0.0308(4) Uani 1 1 d . . . . .
O4 O 0.32208(15) 0.84055(11) 0.61362(8) 0.0268(4) Uani 1 1 d . . . . .
C71 C 0.2374(3) 0.6979(2) 0.75894(15) 0.0428(7) Uani 1 1 d . . . . .
H71A H 0.253795 0.645694 0.789226 0.064 Uiso 1 1 calc R U . . .
H71B H 0.16205 0.696399 0.748949 0.064 Uiso 1 1 calc R U . . .
H71C H 0.232827 0.759757 0.780833 0.064 Uiso 1 1 calc R U . . .
O5 O 0.32825(18) 0.68651(13) 0.69857(10) 0.0423(5) Uani 1 1 d . . . . .
H5O H 0.317763 0.734134 0.674212 0.051 Uiso 1 1 calc R U . . .
C72 C 0.2013(4) 0.6154(2) 0.17861(17) 0.0617(10) Uani 1 1 d . . . . .
H72A H 0.240951 0.550344 0.161434 0.093 Uiso 1 1 calc R U . . .
H72B H 0.115534 0.620209 0.188452 0.093 Uiso 1 1 calc R U . . .
H72C H 0.222023 0.628752 0.220092 0.093 Uiso 1 1 calc R U . . .
O6 O 0.2382(2) 0.68336(17) 0.12898(13) 0.0621(7) Uani 1 1 d . . . . .
H6O H 0.202299 0.683895 0.09888 0.074 Uiso 1 1 calc R U . . .
C73 C 0.3263(3) 0.8654(2) 0.1939(2) 0.0397(9) Uani 0.8 1 d . . P . .
H73A H 0.379586 0.855352 0.148141 0.06 Uiso 0.8 1 calc R U P . .
H73B H 0.354932 0.81751 0.223859 0.06 Uiso 0.8 1 calc R U P . .
H73C H 0.32409 0.930056 0.210781 0.06 Uiso 0.8 1 calc R U P . .
O7 O 0.2151(2) 0.85628(17) 0.19238(15) 0.0504(7) Uani 0.8 1 d . . P . .
H7O H 0.218937 0.805528 0.17093 0.06 Uiso 0.8 1 calc R U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O4 1.9185(17) . ?
Zn1 O1 1.9186(16) . ?
Zn1 N4 2.0027(19) . ?
Zn1 N1 2.0038(18) . ?
Zn2 O2 1.9005(17) . ?
Zn2 O3 1.9164(16) . ?
Zn2 N2 2.003(2) . ?
Zn2 N3 2.003(2) . ?
C1 O1 1.311(3) . ?
C1 C2 1.414(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.371(4) . ?
C2 H2 0.95 . ?
C3 C4 1.413(4) . ?
C3 H3 0.95 . ?
C4 C5 1.371(3) . ?
C4 C28 1.539(3) . ?
C5 C6 1.419(3) . ?
C5 H5 0.95 . ?
C6 C7 1.434(3) . ?
C7 N1 1.293(3) . ?
C7 H7 0.95 . ?
C8 C13 1.383(3) . ?
C8 C9 1.392(3) . ?
C8 N1 1.426(3) . ?
C9 C10 1.371(4) . ?
C9 H9 0.95 . ?
C10 C11 1.385(4) . ?
C10 H10 0.95 . ?
C11 C12 1.391(4) . ?
C11 C14 1.505(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.509(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.388(3) . ?
C15 C20 1.393(3) . ?
C16 C17 1.381(4) . ?
C16 H16 0.95 . ?
C17 C18 1.384(3) . ?
C17 H17 0.95 . ?
C18 C19 1.391(3) . ?
C18 N2 1.426(3) . ?
C19 C20 1.382(4) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 N2 1.291(3) . ?
C21 C22 1.434(3) . ?
C21 H21 0.95 . ?
C22 C27 1.410(3) . ?
C22 C23 1.424(3) . ?
C23 O2 1.312(3) . ?
C23 C24 1.405(3) . ?
C24 C25 1.370(3) . ?
C24 H24 0.95 . ?
C25 C26 1.404(4) . ?
C25 H25 0.95 . ?
C26 C27 1.374(3) . ?
C26 C32 1.538(3) . ?
C27 H27 0.95 . ?
C28 C31 1.495(4) . ?
C28 C30 1.523(4) . ?
C28 C29 1.533(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C35 1.525(4) . ?
C32 C33 1.526(4) . ?
C32 C34 1.539(4) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 O4 1.324(3) . ?
C36 C37 1.401(3) . ?
C36 C41 1.421(3) . ?
C37 C38 1.376(3) . ?
C37 H37 0.95 . ?
C38 C39 1.406(4) . ?
C38 H38 0.95 . ?
C39 C40 1.375(3) . ?
C39 C63 1.534(3) . ?
C40 C41 1.411(3) . ?
C40 H40 0.95 . ?
C41 C42 1.434(3) . ?
C42 N4 1.295(3) . ?
C42 H42 0.95 . ?
C43 C44 1.386(3) . ?
C43 C48 1.387(3) . ?
C43 N4 1.429(3) . ?
C44 C45 1.383(3) . ?
C44 H44 0.95 . ?
C45 C46 1.388(3) . ?
C45 H45 0.95 . ?
C46 C47 1.386(3) . ?
C46 C49 1.504(3) . ?
C47 C48 1.382(3) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 C50 1.517(3) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 C51 1.384(3) . ?
C50 C55 1.394(3) . ?
C51 C52 1.382(3) . ?
C51 H51 0.95 . ?
C52 C53 1.380(3) . ?
C52 H52 0.95 . ?
C53 C54 1.387(3) . ?
C53 N3 1.429(3) . ?
C54 C55 1.374(3) . ?
C54 H54 0.95 . ?
C55 H55 0.95 . ?
C56 N3 1.297(3) . ?
C56 C57 1.431(3) . ?
C56 H56 0.95 . ?
C57 C58 1.418(3) . ?
C57 C62 1.418(3) . ?
C58 O3 1.322(3) . ?
C58 C59 1.408(3) . ?
C59 C60 1.369(4) . ?
C59 H59 0.95 . ?
C60 C61 1.406(3) . ?
C60 H60 0.95 . ?
C61 C62 1.373(3) . ?
C61 C67 1.533(3) . ?
C62 H62 0.95 . ?
C63 C65 1.518(4) . ?
C63 C64 1.519(4) . ?
C63 C66 1.537(4) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 C70 1.527(4) . ?
C67 C68 1.527(4) . ?
C67 C69 1.541(4) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 O5 1.402(3) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
O5 H5O 0.84 . ?
C72 O6 1.425(4) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
O6 H6O 0.84 . ?
C73 O7 1.369(4) . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
O7 H7O 0.84 . ?

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
O4 Zn1 O1 116.81(7) . . ?
O4 Zn1 N4 96.04(7) . . ?
O1 Zn1 N4 120.26(7) . . ?
O4 Zn1 N1 120.48(7) . . ?
O1 Zn1 N1 96.61(7) . . ?
N4 Zn1 N1 108.02(8) . . ?
O2 Zn2 O3 110.01(7) . . ?
O2 Zn2 N2 96.87(8) . . ?
O3 Zn2 N2 126.54(8) . . ?
O2 Zn2 N3 126.14(8) . . ?
O3 Zn2 N3 96.41(7) . . ?
N2 Zn2 N3 103.74(8) . . ?
O1 C1 C2 119.0(2) . . ?
O1 C1 C6 124.6(2) . . ?
C2 C1 C6 116.5(2) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 122.3(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 115.9(2) . . ?
C5 C4 C28 123.0(2) . . ?
C3 C4 C28 121.1(2) . . ?
C4 C5 C6 123.7(2) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 115.4(2) . . ?
C1 C6 C7 125.1(2) . . ?
N1 C7 C6 127.7(2) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
C13 C8 C9 118.5(2) . . ?
C13 C8 N1 119.3(2) . . ?
C9 C8 N1 122.1(2) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.5(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 117.4(2) . . ?
C10 C11 C14 120.2(2) . . ?
C12 C11 C14 122.4(2) . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C8 C13 C12 120.0(2) . . ?
C8 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C11 C14 C15 114.0(2) . . ?
C11 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C11 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 118.0(2) . . ?
C16 C15 C14 120.4(2) . . ?
C20 C15 C14 121.6(2) . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C19 119.4(2) . . ?
C17 C18 N2 119.3(2) . . ?
C19 C18 N2 121.3(2) . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
N2 C21 C22 126.9(2) . . ?
N2 C21 H21 116.6 . . ?
C22 C21 H21 116.6 . . ?
C27 C22 C23 119.2(2) . . ?
C27 C22 C21 116.0(2) . . ?
C23 C22 C21 124.8(2) . . ?
O2 C23 C24 118.6(2) . . ?
O2 C23 C22 125.2(2) . . ?
C24 C23 C22 116.2(2) . . ?
C25 C24 C23 122.7(2) . . ?
C25 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C24 C25 C26 122.0(2) . . ?
C24 C25 H25 119 . . ?
C26 C25 H25 119 . . ?
C27 C26 C25 116.0(2) . . ?
C27 C26 C32 122.2(2) . . ?
C25 C26 C32 121.7(2) . . ?
C26 C27 C22 123.8(2) . . ?
C26 C27 H27 118.1 . . ?
C22 C27 H27 118.1 . . ?
C31 C28 C30 109.2(3) . . ?
C31 C28 C29 107.1(3) . . ?
C30 C28 C29 108.5(3) . . ?
C31 C28 C4 110.3(2) . . ?
C30 C28 C4 109.9(2) . . ?
C29 C28 C4 111.7(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C33 108.9(2) . . ?
C35 C32 C26 111.5(2) . . ?
C33 C32 C26 111.0(2) . . ?
C35 C32 C34 109.5(2) . . ?
C33 C32 C34 108.3(2) . . ?
C26 C32 C34 107.6(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 C37 118.8(2) . . ?
O4 C36 C41 124.0(2) . . ?
C37 C36 C41 117.2(2) . . ?
C38 C37 C36 121.9(2) . . ?
C38 C37 H37 119 . . ?
C36 C37 H37 119 . . ?
C37 C38 C39 122.0(2) . . ?
C37 C38 H38 119 . . ?
C39 C38 H38 119 . . ?
C40 C39 C38 116.2(2) . . ?
C40 C39 C63 123.1(2) . . ?
C38 C39 C63 120.6(2) . . ?
C39 C40 C41 123.7(2) . . ?
C39 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C40 C41 C36 118.9(2) . . ?
C40 C41 C42 115.6(2) . . ?
C36 C41 C42 125.5(2) . . ?
N4 C42 C41 126.9(2) . . ?
N4 C42 H42 116.6 . . ?
C41 C42 H42 116.6 . . ?
C44 C43 C48 119.0(2) . . ?
C44 C43 N4 123.1(2) . . ?
C48 C43 N4 117.9(2) . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 120 . . ?
C43 C44 H44 120 . . ?
C44 C45 C46 121.6(2) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C47 C46 C45 117.5(2) . . ?
C47 C46 C49 121.3(2) . . ?
C45 C46 C49 121.2(2) . . ?
C48 C47 C46 121.6(2) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C43 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C46 C49 C50 113.47(19) . . ?
C46 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C46 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C55 117.9(2) . . ?
C51 C50 C49 121.3(2) . . ?
C55 C50 C49 120.8(2) . . ?
C52 C51 C50 121.2(2) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C53 C52 C51 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 119.1(2) . . ?
C52 C53 N3 118.8(2) . . ?
C54 C53 N3 121.9(2) . . ?
C55 C54 C53 120.3(2) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C50 121.1(2) . . ?
C54 C55 H55 119.5 . . ?
C50 C55 H55 119.5 . . ?
N3 C56 C57 127.1(2) . . ?
N3 C56 H56 116.5 . . ?
C57 C56 H56 116.5 . . ?
C58 C57 C62 119.2(2) . . ?
C58 C57 C56 125.3(2) . . ?
C62 C57 C56 115.4(2) . . ?
O3 C58 C59 118.2(2) . . ?
O3 C58 C57 124.9(2) . . ?
C59 C58 C57 117.0(2) . . ?
C60 C59 C58 121.5(2) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 122.9(2) . . ?
C59 C60 H60 118.5 . . ?
C61 C60 H60 118.5 . . ?
C62 C61 C60 115.9(2) . . ?
C62 C61 C67 124.5(2) . . ?
C60 C61 C67 119.6(2) . . ?
C61 C62 C57 123.3(2) . . ?
C61 C62 H62 118.3 . . ?
C57 C62 H62 118.3 . . ?
C65 C63 C64 109.8(2) . . ?
C65 C63 C39 109.7(2) . . ?
C64 C63 C39 109.5(2) . . ?
C65 C63 C66 109.5(2) . . ?
C64 C63 C66 106.9(2) . . ?
C39 C63 C66 111.4(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C70 C67 C68 109.6(2) . . ?
C70 C67 C61 112.1(2) . . ?
C68 C67 C61 109.1(2) . . ?
C70 C67 C69 107.4(2) . . ?
C68 C67 C69 109.6(2) . . ?
C61 C67 C69 109.0(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C7 N1 C8 118.97(19) . . ?
C7 N1 Zn1 120.41(16) . . ?
C8 N1 Zn1 120.28(14) . . ?
C21 N2 C18 118.5(2) . . ?
C21 N2 Zn2 121.10(17) . . ?
C18 N2 Zn2 119.47(15) . . ?
C56 N3 C53 119.2(2) . . ?
C56 N3 Zn2 121.40(16) . . ?
C53 N3 Zn2 118.91(15) . . ?
C42 N4 C43 119.08(19) . . ?
C42 N4 Zn1 120.45(16) . . ?
C43 N4 Zn1 120.45(14) . . ?
C1 O1 Zn1 124.62(14) . . ?
C23 O2 Zn2 124.47(16) . . ?
C58 O3 Zn2 124.88(15) . . ?
C36 O4 Zn1 123.32(15) . . ?
O5 C71 H71A 109.5 . . ?
O5 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O5 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C71 O5 H5O 109.5 . . ?
O6 C72 H72A 109.5 . . ?
O6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C72 O6 H6O 109.5 . . ?
O7 C73 H73A 109.5 . . ?
O7 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O7 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C73 O7 H7O 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
O1 C1 C2 C3 179.7(2) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C2 C3 C4 C28 -179.9(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C28 C4 C5 C6 179.5(2) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C7 179.2(2) . . . . ?
O1 C1 C6 C5 179.9(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
O1 C1 C6 C7 1.1(4) . . . . ?
C2 C1 C6 C7 -178.5(2) . . . . ?
C5 C6 C7 N1 176.3(2) . . . . ?
C1 C6 C7 N1 -4.9(4) . . . . ?
C13 C8 C9 C10 -2.0(4) . . . . ?
N1 C8 C9 C10 -178.9(2) . . . . ?
C8 C9 C10 C11 2.0(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C9 C10 C11 C14 179.3(2) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C14 C11 C12 C13 179.3(2) . . . . ?
C9 C8 C13 C12 0.6(3) . . . . ?
N1 C8 C13 C12 177.6(2) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
C10 C11 C14 C15 -53.8(3) . . . . ?
C12 C11 C14 C15 125.9(3) . . . . ?
C11 C14 C15 C16 136.3(2) . . . . ?
C11 C14 C15 C20 -43.7(3) . . . . ?
C20 C15 C16 C17 -1.4(4) . . . . ?
C14 C15 C16 C17 178.6(2) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C16 C17 C18 C19 3.4(4) . . . . ?
C16 C17 C18 N2 -179.7(2) . . . . ?
C17 C18 C19 C20 -2.6(4) . . . . ?
N2 C18 C19 C20 -179.5(2) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C16 C15 C20 C19 2.1(4) . . . . ?
C14 C15 C20 C19 -177.8(3) . . . . ?
N2 C21 C22 C27 174.4(2) . . . . ?
N2 C21 C22 C23 -5.0(4) . . . . ?
C27 C22 C23 O2 176.6(2) . . . . ?
C21 C22 C23 O2 -3.9(4) . . . . ?
C27 C22 C23 C24 -3.7(3) . . . . ?
C21 C22 C23 C24 175.8(2) . . . . ?
O2 C23 C24 C25 -177.5(2) . . . . ?
C22 C23 C24 C25 2.8(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C24 C25 C26 C32 175.5(2) . . . . ?
C25 C26 C27 C22 0.2(4) . . . . ?
C32 C26 C27 C22 -176.6(2) . . . . ?
C23 C22 C27 C26 2.4(4) . . . . ?
C21 C22 C27 C26 -177.2(2) . . . . ?
C5 C4 C28 C31 -117.3(3) . . . . ?
C3 C4 C28 C31 62.7(3) . . . . ?
C5 C4 C28 C30 122.3(3) . . . . ?
C3 C4 C28 C30 -57.8(3) . . . . ?
C5 C4 C28 C29 1.7(4) . . . . ?
C3 C4 C28 C29 -178.3(3) . . . . ?
C27 C26 C32 C35 -155.6(2) . . . . ?
C25 C26 C32 C35 27.8(3) . . . . ?
C27 C26 C32 C33 -34.0(3) . . . . ?
C25 C26 C32 C33 149.5(2) . . . . ?
C27 C26 C32 C34 84.3(3) . . . . ?
C25 C26 C32 C34 -92.3(3) . . . . ?
O4 C36 C37 C38 178.4(2) . . . . ?
C41 C36 C37 C38 -1.8(4) . . . . ?
C36 C37 C38 C39 1.2(4) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C37 C38 C39 C63 -177.7(2) . . . . ?
C38 C39 C40 C41 -0.9(3) . . . . ?
C63 C39 C40 C41 176.8(2) . . . . ?
C39 C40 C41 C36 0.4(3) . . . . ?
C39 C40 C41 C42 -178.1(2) . . . . ?
O4 C36 C41 C40 -179.2(2) . . . . ?
C37 C36 C41 C40 1.0(3) . . . . ?
O4 C36 C41 C42 -0.8(4) . . . . ?
C37 C36 C41 C42 179.3(2) . . . . ?
C40 C41 C42 N4 173.8(2) . . . . ?
C36 C41 C42 N4 -4.6(4) . . . . ?
C48 C43 C44 C45 -2.2(3) . . . . ?
N4 C43 C44 C45 179.5(2) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C45 C46 C47 2.2(3) . . . . ?
C44 C45 C46 C49 -178.9(2) . . . . ?
C45 C46 C47 C48 -1.0(3) . . . . ?
C49 C46 C47 C48 -179.9(2) . . . . ?
C46 C47 C48 C43 -1.8(3) . . . . ?
C44 C43 C48 C47 3.4(3) . . . . ?
N4 C43 C48 C47 -178.28(19) . . . . ?
C47 C46 C49 C50 102.7(3) . . . . ?
C45 C46 C49 C50 -76.2(3) . . . . ?
C46 C49 C50 C51 133.2(2) . . . . ?
C46 C49 C50 C55 -46.8(3) . . . . ?
C55 C50 C51 C52 -1.4(4) . . . . ?
C49 C50 C51 C52 178.6(2) . . . . ?
C50 C51 C52 C53 -1.1(4) . . . . ?
C51 C52 C53 C54 3.3(4) . . . . ?
C51 C52 C53 N3 178.5(2) . . . . ?
C52 C53 C54 C55 -3.1(4) . . . . ?
N3 C53 C54 C55 -178.1(2) . . . . ?
C53 C54 C55 C50 0.7(4) . . . . ?
C51 C50 C55 C54 1.6(4) . . . . ?
C49 C50 C55 C54 -178.4(2) . . . . ?
N3 C56 C57 C58 2.1(4) . . . . ?
N3 C56 C57 C62 -176.2(2) . . . . ?
C62 C57 C58 O3 176.8(2) . . . . ?
C56 C57 C58 O3 -1.4(4) . . . . ?
C62 C57 C58 C59 -3.9(3) . . . . ?
C56 C57 C58 C59 177.8(2) . . . . ?
O3 C58 C59 C60 -176.4(2) . . . . ?
C57 C58 C59 C60 4.2(4) . . . . ?
C58 C59 C60 C61 -0.5(4) . . . . ?
C59 C60 C61 C62 -3.5(4) . . . . ?
C59 C60 C61 C67 175.9(2) . . . . ?
C60 C61 C62 C57 3.7(4) . . . . ?
C67 C61 C62 C57 -175.7(2) . . . . ?
C58 C57 C62 C61 0.0(4) . . . . ?
C56 C57 C62 C61 178.4(2) . . . . ?
C40 C39 C63 C65 -109.0(3) . . . . ?
C38 C39 C63 C65 68.7(3) . . . . ?
C40 C39 C63 C64 130.4(3) . . . . ?
C38 C39 C63 C64 -51.9(3) . . . . ?
C40 C39 C63 C66 12.4(3) . . . . ?
C38 C39 C63 C66 -169.9(2) . . . . ?
C62 C61 C67 C70 4.5(4) . . . . ?
C60 C61 C67 C70 -174.8(2) . . . . ?
C62 C61 C67 C68 -117.0(3) . . . . ?
C60 C61 C67 C68 63.6(3) . . . . ?
C62 C61 C67 C69 123.2(3) . . . . ?
C60 C61 C67 C69 -56.1(3) . . . . ?
C6 C7 N1 C8 172.4(2) . . . . ?
C6 C7 N1 Zn1 -0.9(3) . . . . ?
C13 C8 N1 C7 150.1(2) . . . . ?
C9 C8 N1 C7 -33.1(3) . . . . ?
C13 C8 N1 Zn1 -36.6(3) . . . . ?
C9 C8 N1 Zn1 140.24(19) . . . . ?
C22 C21 N2 C18 176.0(2) . . . . ?
C22 C21 N2 Zn2 7.0(4) . . . . ?
C17 C18 N2 C21 135.2(2) . . . . ?
C19 C18 N2 C21 -47.9(3) . . . . ?
C17 C18 N2 Zn2 -55.6(3) . . . . ?
C19 C18 N2 Zn2 121.3(2) . . . . ?
C57 C56 N3 C53 172.1(2) . . . . ?
C57 C56 N3 Zn2 0.1(3) . . . . ?
C52 C53 N3 C56 151.2(2) . . . . ?
C54 C53 N3 C56 -33.9(3) . . . . ?
C52 C53 N3 Zn2 -36.6(3) . . . . ?
C54 C53 N3 Zn2 138.4(2) . . . . ?
C41 C42 N4 C43 175.3(2) . . . . ?
C41 C42 N4 Zn1 -6.5(3) . . . . ?
C44 C43 N4 C42 -31.2(3) . . . . ?
C48 C43 N4 C42 150.5(2) . . . . ?
C44 C43 N4 Zn1 150.60(18) . . . . ?
C48 C43 N4 Zn1 -27.7(2) . . . . ?
C2 C1 O1 Zn1 -172.37(16) . . . . ?
C6 C1 O1 Zn1 8.1(3) . . . . ?
C24 C23 O2 Zn2 -170.86(16) . . . . ?
C22 C23 O2 Zn2 8.8(3) . . . . ?
C59 C58 O3 Zn2 179.37(17) . . . . ?
C57 C58 O3 Zn2 -1.3(4) . . . . ?
C37 C36 O4 Zn1 -163.29(17) . . . . ?
C41 C36 O4 Zn1 16.8(3) . . . . ?

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
C42 H42 O1 0.95 2.58 3.269(3) 129.7 2_676
O5 H5O O4 0.84 1.93 2.761(2) 170.4 .
O6 H6O O3 0.84 1.97 2.739(3) 151.3 2_665


# END of CIF
_chemical_name_systematic        Zn2(L1)2
####################################################################### 
# 
# 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_NiL
_database_code_depnum_ccdc_archive 'CCDC 2321090'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza Verez'
;Unidade de Difraccion de Raios X Edificio CACTUS Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;

_audit_creation_date             2019-05-06T09:39:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C72 H75 N5 Ni2 O4'
_chemical_formula_sum            'C72 H75 N5 Ni2 O4'
_chemical_formula_weight         1191.79

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7230(6)
_cell_length_b                   13.6632(7)
_cell_length_c                   19.6313(7)
_cell_angle_alpha                97.023(2)
_cell_angle_beta                 100.791(2)
_cell_angle_gamma                101.103(2)
_cell_volume                     2989.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1897
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.89
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.9026
_exptl_absorpt_correction_T_max  0.9420
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.973

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_number            96565
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             14845
_reflns_number_gt                11402
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+3.9872P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14845
_refine_ls_number_parameters     761
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.574
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5636(2) 0.89544(17) 1.06058(12) 0.0160(4) Uani 1 1 d . . . . .
C2 C 0.5817(2) 0.90824(17) 0.99193(12) 0.0162(4) Uani 1 1 d . . . . .
C3 C 0.6858(2) 0.97371(18) 0.98419(13) 0.0185(5) Uani 1 1 d . . . . .
H12 H 0.697125 0.982107 0.938417 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7703(2) 1.02517(18) 1.04159(13) 0.0203(5) Uani 1 1 d . . . . .
H11 H 0.84067 1.068241 1.035951 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7518(2) 1.01356(18) 1.10884(13) 0.0185(5) Uani 1 1 d . . . . .
H1 H 0.811064 1.049993 1.148351 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6516(2) 0.95169(17) 1.12073(12) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.6347(2) 0.94071(19) 1.19544(12) 0.0196(5) Uani 1 1 d . . . . .
C8 C 0.7357(2) 1.0108(2) 1.25117(13) 0.0294(6) Uani 1 1 d . . . . .
H2 H 0.737685 1.081126 1.245006 0.044 Uiso 1 1 calc R U . . .
H3 H 0.811752 0.99421 1.246153 0.044 Uiso 1 1 calc R U . . .
H4 H 0.722446 1.001852 1.298064 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6348(2) 0.8318(2) 1.20688(14) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.626229 0.824928 1.254877 0.038 Uiso 1 1 calc R U . . .
H6 H 0.710005 0.815373 1.199842 0.038 Uiso 1 1 calc R U . . .
H7 H 0.568295 0.785426 1.173234 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5173(2) 0.9669(2) 1.20772(13) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.450888 0.926454 1.17088 0.036 Uiso 1 1 calc R U . . .
H9 H 0.52121 1.038916 1.206347 0.036 Uiso 1 1 calc R U . . .
H10 H 0.505121 0.952014 1.25375 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4973(2) 0.85903(17) 0.92859(12) 0.0169(5) Uani 1 1 d . . . . .
H72 H 0.518105 0.873038 0.88573 0.02 Uiso 1 1 calc R U . . .
C12 C 0.3259(2) 0.75174(17) 0.85547(12) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.3753(2) 0.72160(18) 0.79946(12) 0.0189(5) Uani 1 1 d . . . . .
H13 H 0.45934 0.733752 0.805106 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3020(2) 0.67374(18) 0.73524(13) 0.0195(5) Uani 1 1 d . . . . .
H71 H 0.336792 0.654594 0.697122 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1786(2) 0.65332(17) 0.72572(12) 0.0187(5) Uani 1 1 d . . . . .
C16 C 0.1303(2) 0.68343(18) 0.78240(13) 0.0195(5) Uani 1 1 d . . . . .
H14 H 0.046265 0.670839 0.776913 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2025(2) 0.73137(18) 0.84662(13) 0.0188(5) Uani 1 1 d . . . . .
H15 H 0.167701 0.750415 0.884762 0.023 Uiso 1 1 calc R U . . .
C18 C 0.0990(2) 0.59873(19) 0.65641(13) 0.0224(5) Uani 1 1 d . . . . .
H16 H 0.112187 0.640572 0.619654 0.027 Uiso 1 1 calc R U . . .
H70 H 0.01495 0.59221 0.660306 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1185(2) 0.49433(18) 0.63297(13) 0.0181(5) Uani 1 1 d . . . . .
C20 C 0.1092(2) 0.46210(18) 0.56169(12) 0.0185(5) Uani 1 1 d . . . . .
H17 H 0.091675 0.506118 0.529222 0.022 Uiso 1 1 calc R U . . .
C21 C 0.1249(2) 0.36765(18) 0.53713(12) 0.0175(5) Uani 1 1 d . . . . .
H69 H 0.114494 0.346256 0.488034 0.021 Uiso 1 1 calc R U . . .
C22 C 0.1559(2) 0.30349(18) 0.58402(12) 0.0176(5) Uani 1 1 d . . . . .
C23 C 0.1652(2) 0.33436(18) 0.65549(12) 0.0190(5) Uani 1 1 d . . . . .
H18 H 0.185251 0.291113 0.688048 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1452(2) 0.42829(18) 0.67928(13) 0.0194(5) Uani 1 1 d . . . . .
H19 H 0.149815 0.447854 0.72802 0.023 Uiso 1 1 calc R U . . .
C25 C 0.1344(2) 0.12881(18) 0.57757(12) 0.0195(5) Uani 1 1 d . . . . .
H68 H 0.091789 0.137369 0.61374 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1397(2) 0.02749(18) 0.55195(12) 0.0188(5) Uani 1 1 d . . . . .
C27 C 0.0880(2) -0.04922(19) 0.58589(12) 0.0203(5) Uani 1 1 d . . . . .
H20 H 0.054115 -0.03219 0.624855 0.024 Uiso 1 1 calc R U . . .
C28 C 0.0865(2) -0.14810(19) 0.56279(13) 0.0217(5) Uani 1 1 d . . . . .
H21 H 0.053846 -0.199829 0.586367 0.026 Uiso 1 1 calc R U . . .
C29 C 0.1334(2) -0.17231(19) 0.50419(13) 0.0212(5) Uani 1 1 d . . . . .
H22 H 0.132578 -0.241281 0.489146 0.025 Uiso 1 1 calc R U . . .
C30 C 0.1812(2) -0.10099(18) 0.46684(13) 0.0197(5) Uani 1 1 d . . . . .
C31 C 0.2300(2) -0.13183(19) 0.40181(14) 0.0242(5) Uani 1 1 d . . . . .
C32 C 0.2137(3) -0.2466(2) 0.38375(15) 0.0294(6) Uani 1 1 d . . . . .
H23 H 0.25686 -0.271623 0.423297 0.044 Uiso 1 1 calc R U . . .
H24 H 0.244931 -0.262862 0.341831 0.044 Uiso 1 1 calc R U . . .
H25 H 0.128821 -0.278695 0.374578 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3639(3) -0.0844(2) 0.41613(18) 0.0368(7) Uani 1 1 d . . . . .
H26 H 0.406066 -0.111936 0.454699 0.055 Uiso 1 1 calc R U . . .
H27 H 0.376892 -0.010915 0.429129 0.055 Uiso 1 1 calc R U . . .
H28 H 0.394048 -0.100109 0.373717 0.055 Uiso 1 1 calc R U . . .
C34 C 0.1649(3) -0.0965(2) 0.33721(15) 0.0377(7) Uani 1 1 d . . . . .
H29 H 0.197229 -0.116336 0.296376 0.056 Uiso 1 1 calc R U . . .
H30 H 0.175974 -0.022767 0.34619 0.056 Uiso 1 1 calc R U . . .
H31 H 0.079729 -0.127833 0.327798 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1851(2) 0.00362(18) 0.49124(13) 0.0197(5) Uani 1 1 d . . . . .
C36 C 0.2666(2) 0.30110(18) 0.36129(12) 0.0183(5) Uani 1 1 d . . . . .
C37 C 0.2190(2) 0.29198(18) 0.28727(12) 0.0175(5) Uani 1 1 d . . . . .
C38 C 0.1976(2) 0.37817(19) 0.26152(13) 0.0203(5) Uani 1 1 d . . . . .
H58 H 0.165421 0.372225 0.212669 0.024 Uiso 1 1 calc R U . . .
C39 C 0.2206(2) 0.47353(19) 0.30313(13) 0.0217(5) Uani 1 1 d . . . . .
H57 H 0.20115 0.529716 0.283172 0.026 Uiso 1 1 calc R U . . .
C40 C 0.2716(2) 0.48436(18) 0.37291(13) 0.0202(5) Uani 1 1 d . . . . .
H32 H 0.29109 0.549153 0.401442 0.024 Uiso 1 1 calc R U . . .
C41 C 0.2952(2) 0.39970(18) 0.40270(12) 0.0180(5) Uani 1 1 d . . . . .
C42 C 0.3541(2) 0.41641(18) 0.47505(12) 0.0186(5) Uani 1 1 d . . . . .
H33 H 0.394462 0.483486 0.496172 0.022 Uiso 1 1 calc R U . . .
C43 C 0.4182(2) 0.37208(18) 0.58614(12) 0.0179(5) Uani 1 1 d . . . . .
C44 C 0.4244(2) 0.46575(18) 0.62615(12) 0.0194(5) Uani 1 1 d . . . . .
H34 H 0.391395 0.515861 0.605002 0.023 Uiso 1 1 calc R U . . .
C45 C 0.4791(2) 0.48491(18) 0.69680(12) 0.0186(5) Uani 1 1 d . . . . .
H35 H 0.483157 0.54867 0.723712 0.022 Uiso 1 1 calc R U . . .
C46 C 0.5283(2) 0.41320(18) 0.72936(12) 0.0175(5) Uani 1 1 d . . . . .
C47 C 0.5882(2) 0.43693(19) 0.80679(12) 0.0199(5) Uani 1 1 d . . . . .
H36 H 0.603357 0.37371 0.82273 0.024 Uiso 1 1 calc R U . . .
H54 H 0.666246 0.484032 0.812652 0.024 Uiso 1 1 calc R U . . .
C48 C 0.5166(2) 0.48337(18) 0.85333(12) 0.0170(5) Uani 1 1 d . . . . .
C49 C 0.5681(2) 0.56879(18) 0.90414(12) 0.0175(5) Uani 1 1 d . . . . .
H53 H 0.649167 0.600494 0.908153 0.021 Uiso 1 1 calc R U . . .
C50 C 0.5041(2) 0.60889(18) 0.94911(12) 0.0169(5) Uani 1 1 d . . . . .
H52 H 0.54146 0.666518 0.98392 0.02 Uiso 1 1 calc R U . . .
C51 C 0.3845(2) 0.56377(17) 0.94268(12) 0.0161(4) Uani 1 1 d . . . . .
C52 C 0.2402(2) 0.54630(18) 1.01065(12) 0.0167(4) Uani 1 1 d . . . . .
H37 H 0.237328 0.476129 0.999296 0.02 Uiso 1 1 calc R U . . .
C53 C 0.1590(2) 0.57380(18) 1.05213(12) 0.0175(5) Uani 1 1 d . . . . .
C54 C 0.1339(2) 0.67164(18) 1.05966(12) 0.0164(4) Uani 1 1 d . . . . .
C55 C 0.0467(2) 0.69097(18) 1.09865(12) 0.0179(5) Uani 1 1 d . . . . .
C56 C -0.0002(2) 0.61530(19) 1.13311(13) 0.0208(5) Uani 1 1 d . . . . .
H40 H -0.052221 0.62949 1.162884 0.025 Uiso 1 1 calc R U . . .
C57 C 0.0251(2) 0.5193(2) 1.12634(13) 0.0229(5) Uani 1 1 d . . . . .
H38 H -0.01012 0.469408 1.150435 0.027 Uiso 1 1 calc R U . . .
C58 C 0.1014(2) 0.49792(19) 1.08451(13) 0.0205(5) Uani 1 1 d . . . . .
H39 H 0.115512 0.431653 1.07728 0.025 Uiso 1 1 calc R U . . .
C59 C 0.0045(2) 0.79086(19) 1.09908(14) 0.0234(5) Uani 1 1 d . . . . .
C60 C -0.0561(3) 0.7968(2) 1.02364(15) 0.0288(6) Uani 1 1 d . . . . .
H41 H -0.126554 0.741274 1.007363 0.043 Uiso 1 1 calc R U . . .
H42 H -0.00027 0.79134 0.992663 0.043 Uiso 1 1 calc R U . . .
H43 H -0.080118 0.861559 1.022796 0.043 Uiso 1 1 calc R U . . .
C61 C -0.0877(3) 0.7967(2) 1.14479(17) 0.0345(7) Uani 1 1 d . . . . .
H44 H -0.157502 0.741106 1.126255 0.052 Uiso 1 1 calc R U . . .
H45 H -0.111997 0.861422 1.144049 0.052 Uiso 1 1 calc R U . . .
H46 H -0.052603 0.791442 1.193215 0.052 Uiso 1 1 calc R U . . .
C62 C 0.1082(3) 0.8823(2) 1.12771(15) 0.0320(6) Uani 1 1 d . . . . .
H47 H 0.166627 0.883154 1.097914 0.048 Uiso 1 1 calc R U . . .
H48 H 0.146061 0.877863 1.175824 0.048 Uiso 1 1 calc R U . . .
H49 H 0.078251 0.944532 1.127735 0.048 Uiso 1 1 calc R U . . .
C63 C 0.3309(2) 0.48038(18) 0.89076(13) 0.0189(5) Uani 1 1 d . . . . .
H50 H 0.248829 0.450644 0.885109 0.023 Uiso 1 1 calc R U . . .
C64 C 0.3967(2) 0.44043(18) 0.84724(13) 0.0200(5) Uani 1 1 d . . . . .
H51 H 0.359255 0.38263 0.812575 0.024 Uiso 1 1 calc R U . . .
C65 C 0.5229(2) 0.32099(18) 0.68849(12) 0.0185(5) Uani 1 1 d . . . . .
H55 H 0.557148 0.271287 0.709403 0.022 Uiso 1 1 calc R U . . .
C66 C 0.4682(2) 0.30064(18) 0.61765(12) 0.0187(5) Uani 1 1 d . . . . .
H56 H 0.465124 0.237208 0.590611 0.022 Uiso 1 1 calc R U . . .
C67 C 0.1849(2) 0.18829(18) 0.23996(12) 0.0194(5) Uani 1 1 d . . . . .
C68 C 0.1428(3) 0.1964(2) 0.16222(13) 0.0287(6) Uani 1 1 d . . . . .
H59 H 0.205979 0.240839 0.146967 0.043 Uiso 1 1 calc R U . . .
H60 H 0.071397 0.224541 0.156592 0.043 Uiso 1 1 calc R U . . .
H61 H 0.124292 0.129112 0.133572 0.043 Uiso 1 1 calc R U . . .
C69 C 0.0809(2) 0.12295(19) 0.26280(13) 0.0219(5) Uani 1 1 d . . . . .
H62 H 0.104649 0.117841 0.312602 0.033 Uiso 1 1 calc R U . . .
H63 H 0.059833 0.055214 0.234545 0.033 Uiso 1 1 calc R U . . .
H64 H 0.011902 0.154185 0.255812 0.033 Uiso 1 1 calc R U . . .
C70 C 0.2910(2) 0.1368(2) 0.24519(14) 0.0261(6) Uani 1 1 d . . . . .
H65 H 0.314078 0.123343 0.29317 0.039 Uiso 1 1 calc R U . . .
H66 H 0.358319 0.181387 0.233598 0.039 Uiso 1 1 calc R U . . .
H67 H 0.268463 0.072986 0.212154 0.039 Uiso 1 1 calc R U . . .
C71 C 0.3901(3) 0.7462(2) 0.57454(15) 0.0307(6) Uani 1 1 d . . . . .
C72 C 0.4292(3) 0.8478(2) 0.61379(17) 0.0436(8) Uani 1 1 d . . . . .
H73 H 0.413555 0.84792 0.661121 0.065 Uiso 1 1 calc R U . . .
H74 H 0.38571 0.892688 0.589713 0.065 Uiso 1 1 calc R U . . .
H75 H 0.514713 0.871576 0.617122 0.065 Uiso 1 1 calc R U . . .
N1 N 0.39571(17) 0.79759(15) 0.92325(10) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.18218(18) 0.21034(15) 0.55622(10) 0.0176(4) Uani 1 1 d . . . . .
N3 N 0.35618(18) 0.34627(15) 0.51389(10) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.31722(17) 0.60750(15) 0.98704(10) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.3591(3) 0.6666(2) 0.54415(14) 0.0501(8) Uani 1 1 d . . . . .
O1 O 0.46955(14) 0.83432(13) 1.07001(9) 0.0193(3) Uani 1 1 d . . . . .
O2 O 0.22564(17) 0.07304(13) 0.45552(10) 0.0256(4) Uani 1 1 d . . . . .
O3 O 0.28519(16) 0.22094(13) 0.38937(8) 0.0215(4) Uani 1 1 d . . . . .
O4 O 0.18734(15) 0.74445(12) 1.03101(9) 0.0193(3) Uani 1 1 d . . . . .
Ni1 Ni 0.33499(3) 0.75563(2) 1.00400(2) 0.01694(8) Uani 1 1 d . . . . .
Ni2 Ni 0.26466(3) 0.21191(2) 0.48126(2) 0.01963(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.307(3) . ?
C1 C2 1.429(3) . ?
C1 C6 1.437(3) . ?
C2 C3 1.412(3) . ?
C2 C11 1.434(3) . ?
C3 C4 1.366(3) . ?
C3 H12 0.95 . ?
C4 C5 1.400(3) . ?
C4 H11 0.95 . ?
C5 C6 1.385(3) . ?
C5 H1 0.95 . ?
C6 C7 1.537(3) . ?
C7 C8 1.529(4) . ?
C7 C9 1.532(3) . ?
C7 C10 1.541(3) . ?
C8 H2 0.98 . ?
C8 H3 0.98 . ?
C8 H4 0.98 . ?
C9 H5 0.98 . ?
C9 H6 0.98 . ?
C9 H7 0.98 . ?
C10 H8 0.98 . ?
C10 H9 0.98 . ?
C10 H10 0.98 . ?
C11 N1 1.296(3) . ?
C11 H72 0.95 . ?
C12 C13 1.391(3) . ?
C12 C17 1.392(3) . ?
C12 N1 1.423(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.95 . ?
C14 C15 1.392(3) . ?
C14 H71 0.95 . ?
C15 C16 1.393(3) . ?
C15 C18 1.512(3) . ?
C16 C17 1.386(3) . ?
C16 H14 0.95 . ?
C17 H15 0.95 . ?
C18 C19 1.518(3) . ?
C18 H16 0.99 . ?
C18 H70 0.99 . ?
C19 C20 1.392(3) . ?
C19 C24 1.393(3) . ?
C20 C21 1.380(3) . ?
C20 H17 0.95 . ?
C21 C22 1.394(3) . ?
C21 H69 0.95 . ?
C22 C23 1.392(3) . ?
C22 N2 1.434(3) . ?
C23 C24 1.390(3) . ?
C23 H18 0.95 . ?
C24 H19 0.95 . ?
C25 N2 1.301(3) . ?
C25 C26 1.431(3) . ?
C25 H68 0.95 . ?
C26 C27 1.410(3) . ?
C26 C35 1.421(3) . ?
C27 C28 1.367(3) . ?
C27 H20 0.95 . ?
C28 C29 1.396(4) . ?
C28 H21 0.95 . ?
C29 C30 1.385(3) . ?
C29 H22 0.95 . ?
C30 C35 1.440(3) . ?
C30 C31 1.540(3) . ?
C31 C32 1.531(4) . ?
C31 C34 1.534(4) . ?
C31 C33 1.536(4) . ?
C32 H23 0.98 . ?
C32 H24 0.98 . ?
C32 H25 0.98 . ?
C33 H26 0.98 . ?
C33 H27 0.98 . ?
C33 H28 0.98 . ?
C34 H29 0.98 . ?
C34 H30 0.98 . ?
C34 H31 0.98 . ?
C35 O2 1.316(3) . ?
C36 O3 1.321(3) . ?
C36 C41 1.430(3) . ?
C36 C37 1.436(3) . ?
C37 C38 1.385(3) . ?
C37 C67 1.533(3) . ?
C38 C39 1.400(3) . ?
C38 H58 0.95 . ?
C39 C40 1.366(3) . ?
C39 H57 0.95 . ?
C40 C41 1.409(3) . ?
C40 H32 0.95 . ?
C41 C42 1.428(3) . ?
C42 N3 1.296(3) . ?
C42 H33 0.95 . ?
C43 C66 1.383(3) . ?
C43 C44 1.399(3) . ?
C43 N3 1.434(3) . ?
C44 C45 1.384(3) . ?
C44 H34 0.95 . ?
C45 C46 1.391(3) . ?
C45 H35 0.95 . ?
C46 C65 1.392(3) . ?
C46 C47 1.517(3) . ?
C47 C48 1.514(3) . ?
C47 H36 0.99 . ?
C47 H54 0.99 . ?
C48 C64 1.391(3) . ?
C48 C49 1.393(3) . ?
C49 C50 1.390(3) . ?
C49 H53 0.95 . ?
C50 C51 1.394(3) . ?
C50 H52 0.95 . ?
C51 C63 1.390(3) . ?
C51 N4 1.431(3) . ?
C52 N4 1.300(3) . ?
C52 C53 1.437(3) . ?
C52 H37 0.95 . ?
C53 C58 1.410(3) . ?
C53 C54 1.419(3) . ?
C54 O4 1.314(3) . ?
C54 C55 1.432(3) . ?
C55 C56 1.386(3) . ?
C55 C59 1.538(3) . ?
C56 C57 1.396(4) . ?
C56 H40 0.95 . ?
C57 C58 1.370(3) . ?
C57 H38 0.95 . ?
C58 H39 0.95 . ?
C59 C62 1.530(4) . ?
C59 C61 1.537(4) . ?
C59 C60 1.537(4) . ?
C60 H41 0.98 . ?
C60 H42 0.98 . ?
C60 H43 0.98 . ?
C61 H44 0.98 . ?
C61 H45 0.98 . ?
C61 H46 0.98 . ?
C62 H47 0.98 . ?
C62 H48 0.98 . ?
C62 H49 0.98 . ?
C63 C64 1.384(3) . ?
C63 H50 0.95 . ?
C64 H51 0.95 . ?
C65 C66 1.388(3) . ?
C65 H55 0.95 . ?
C66 H56 0.95 . ?
C67 C70 1.536(4) . ?
C67 C68 1.538(3) . ?
C67 C69 1.539(3) . ?
C68 H59 0.98 . ?
C68 H60 0.98 . ?
C68 H61 0.98 . ?
C69 H62 0.98 . ?
C69 H63 0.98 . ?
C69 H64 0.98 . ?
C70 H65 0.98 . ?
C70 H66 0.98 . ?
C70 H67 0.98 . ?
C71 N5 1.131(4) . ?
C71 C72 1.446(4) . ?
C72 H73 0.98 . ?
C72 H74 0.98 . ?
C72 H75 0.98 . ?
N1 Ni1 1.9586(19) . ?
N2 Ni2 1.906(2) . ?
N3 Ni2 1.905(2) . ?
N4 Ni1 1.974(2) . ?
O1 Ni1 1.8878(16) . ?
O2 Ni2 1.8464(18) . ?
O3 Ni2 1.8796(17) . ?
O4 Ni1 1.8873(16) . ?

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 C1 C2 121.9(2) . . ?
O1 C1 C6 119.3(2) . . ?
C2 C1 C6 118.8(2) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 C11 116.8(2) . . ?
C1 C2 C11 123.3(2) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H12 119.5 . . ?
C2 C3 H12 119.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H11 120.4 . . ?
C5 C4 H11 120.4 . . ?
C6 C5 C4 123.4(2) . . ?
C6 C5 H1 118.3 . . ?
C4 C5 H1 118.3 . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C7 121.8(2) . . ?
C1 C6 C7 120.4(2) . . ?
C8 C7 C9 107.8(2) . . ?
C8 C7 C6 111.5(2) . . ?
C9 C7 C6 109.2(2) . . ?
C8 C7 C10 107.3(2) . . ?
C9 C7 C10 109.4(2) . . ?
C6 C7 C10 111.61(19) . . ?
C7 C8 H2 109.5 . . ?
C7 C8 H3 109.5 . . ?
H2 C8 H3 109.5 . . ?
C7 C8 H4 109.5 . . ?
H2 C8 H4 109.5 . . ?
H3 C8 H4 109.5 . . ?
C7 C9 H5 109.5 . . ?
C7 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C7 C9 H7 109.5 . . ?
H5 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C7 C10 H8 109.5 . . ?
C7 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C7 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
N1 C11 C2 127.3(2) . . ?
N1 C11 H72 116.3 . . ?
C2 C11 H72 116.3 . . ?
C13 C12 C17 119.1(2) . . ?
C13 C12 N1 122.9(2) . . ?
C17 C12 N1 117.9(2) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H71 119.4 . . ?
C15 C14 H71 119.4 . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 C18 121.2(2) . . ?
C16 C15 C18 120.8(2) . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H14 119.4 . . ?
C15 C16 H14 119.4 . . ?
C16 C17 C12 120.2(2) . . ?
C16 C17 H15 119.9 . . ?
C12 C17 H15 119.9 . . ?
C15 C18 C19 114.5(2) . . ?
C15 C18 H16 108.6 . . ?
C19 C18 H16 108.6 . . ?
C15 C18 H70 108.6 . . ?
C19 C18 H70 108.6 . . ?
H16 C18 H70 107.6 . . ?
C20 C19 C24 117.8(2) . . ?
C20 C19 C18 118.8(2) . . ?
C24 C19 C18 123.3(2) . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H17 119.3 . . ?
C19 C20 H17 119.3 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H69 119.8 . . ?
C22 C21 H69 119.8 . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 N2 123.1(2) . . ?
C21 C22 N2 117.9(2) . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H18 119.9 . . ?
C22 C23 H18 119.9 . . ?
C23 C24 C19 121.2(2) . . ?
C23 C24 H19 119.4 . . ?
C19 C24 H19 119.4 . . ?
N2 C25 C26 126.4(2) . . ?
N2 C25 H68 116.8 . . ?
C26 C25 H68 116.8 . . ?
C27 C26 C35 121.1(2) . . ?
C27 C26 C25 116.9(2) . . ?
C35 C26 C25 121.8(2) . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H20 120 . . ?
C26 C27 H20 120 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H21 120.3 . . ?
C29 C28 H21 120.3 . . ?
C30 C29 C28 123.4(2) . . ?
C30 C29 H22 118.3 . . ?
C28 C29 H22 118.3 . . ?
C29 C30 C35 117.8(2) . . ?
C29 C30 C31 121.4(2) . . ?
C35 C30 C31 120.8(2) . . ?
C32 C31 C34 107.1(2) . . ?
C32 C31 C33 107.9(2) . . ?
C34 C31 C33 109.8(2) . . ?
C32 C31 C30 112.2(2) . . ?
C34 C31 C30 110.5(2) . . ?
C33 C31 C30 109.3(2) . . ?
C31 C32 H23 109.5 . . ?
C31 C32 H24 109.5 . . ?
H23 C32 H24 109.5 . . ?
C31 C32 H25 109.5 . . ?
H23 C32 H25 109.5 . . ?
H24 C32 H25 109.5 . . ?
C31 C33 H26 109.5 . . ?
C31 C33 H27 109.5 . . ?
H26 C33 H27 109.5 . . ?
C31 C33 H28 109.5 . . ?
H26 C33 H28 109.5 . . ?
H27 C33 H28 109.5 . . ?
C31 C34 H29 109.5 . . ?
C31 C34 H30 109.5 . . ?
H29 C34 H30 109.5 . . ?
C31 C34 H31 109.5 . . ?
H29 C34 H31 109.5 . . ?
H30 C34 H31 109.5 . . ?
O2 C35 C26 122.3(2) . . ?
O2 C35 C30 119.5(2) . . ?
C26 C35 C30 118.2(2) . . ?
O3 C36 C41 121.6(2) . . ?
O3 C36 C37 120.7(2) . . ?
C41 C36 C37 117.7(2) . . ?
C38 C37 C36 117.8(2) . . ?
C38 C37 C67 121.6(2) . . ?
C36 C37 C67 120.4(2) . . ?
C37 C38 C39 124.0(2) . . ?
C37 C38 H58 118 . . ?
C39 C38 H58 118 . . ?
C40 C39 C38 118.8(2) . . ?
C40 C39 H57 120.6 . . ?
C38 C39 H57 120.6 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H32 119.9 . . ?
C41 C40 H32 119.9 . . ?
C40 C41 C42 117.7(2) . . ?
C40 C41 C36 121.3(2) . . ?
C42 C41 C36 120.9(2) . . ?
N3 C42 C41 124.5(2) . . ?
N3 C42 H33 117.8 . . ?
C41 C42 H33 117.8 . . ?
C66 C43 C44 119.4(2) . . ?
C66 C43 N3 118.9(2) . . ?
C44 C43 N3 121.6(2) . . ?
C45 C44 C43 119.5(2) . . ?
C45 C44 H34 120.2 . . ?
C43 C44 H34 120.2 . . ?
C44 C45 C46 121.7(2) . . ?
C44 C45 H35 119.2 . . ?
C46 C45 H35 119.2 . . ?
C45 C46 C65 118.0(2) . . ?
C45 C46 C47 120.3(2) . . ?
C65 C46 C47 121.7(2) . . ?
C48 C47 C46 114.04(19) . . ?
C48 C47 H36 108.7 . . ?
C46 C47 H36 108.7 . . ?
C48 C47 H54 108.7 . . ?
C46 C47 H54 108.7 . . ?
H36 C47 H54 107.6 . . ?
C64 C48 C49 117.8(2) . . ?
C64 C48 C47 120.6(2) . . ?
C49 C48 C47 121.6(2) . . ?
C50 C49 C48 121.8(2) . . ?
C50 C49 H53 119.1 . . ?
C48 C49 H53 119.1 . . ?
C49 C50 C51 119.4(2) . . ?
C49 C50 H52 120.3 . . ?
C51 C50 H52 120.3 . . ?
C63 C51 C50 119.4(2) . . ?
C63 C51 N4 121.1(2) . . ?
C50 C51 N4 119.4(2) . . ?
N4 C52 C53 126.7(2) . . ?
N4 C52 H37 116.6 . . ?
C53 C52 H37 116.6 . . ?
C58 C53 C54 120.3(2) . . ?
C58 C53 C52 117.0(2) . . ?
C54 C53 C52 122.6(2) . . ?
O4 C54 C53 121.8(2) . . ?
O4 C54 C55 119.2(2) . . ?
C53 C54 C55 119.0(2) . . ?
C56 C55 C54 117.4(2) . . ?
C56 C55 C59 122.2(2) . . ?
C54 C55 C59 120.3(2) . . ?
C55 C56 C57 123.4(2) . . ?
C55 C56 H40 118.3 . . ?
C57 C56 H40 118.3 . . ?
C58 C57 C56 119.2(2) . . ?
C58 C57 H38 120.4 . . ?
C56 C57 H38 120.4 . . ?
C57 C58 C53 120.3(2) . . ?
C57 C58 H39 119.9 . . ?
C53 C58 H39 119.9 . . ?
C62 C59 C61 107.3(2) . . ?
C62 C59 C60 110.1(2) . . ?
C61 C59 C60 107.3(2) . . ?
C62 C59 C55 111.6(2) . . ?
C61 C59 C55 111.8(2) . . ?
C60 C59 C55 108.6(2) . . ?
C59 C60 H41 109.5 . . ?
C59 C60 H42 109.5 . . ?
H41 C60 H42 109.5 . . ?
C59 C60 H43 109.5 . . ?
H41 C60 H43 109.5 . . ?
H42 C60 H43 109.5 . . ?
C59 C61 H44 109.5 . . ?
C59 C61 H45 109.5 . . ?
H44 C61 H45 109.5 . . ?
C59 C61 H46 109.5 . . ?
H44 C61 H46 109.5 . . ?
H45 C61 H46 109.5 . . ?
C59 C62 H47 109.5 . . ?
C59 C62 H48 109.5 . . ?
H47 C62 H48 109.5 . . ?
C59 C62 H49 109.5 . . ?
H47 C62 H49 109.5 . . ?
H48 C62 H49 109.5 . . ?
C64 C63 C51 120.4(2) . . ?
C64 C63 H50 119.8 . . ?
C51 C63 H50 119.8 . . ?
C63 C64 C48 121.2(2) . . ?
C63 C64 H51 119.4 . . ?
C48 C64 H51 119.4 . . ?
C66 C65 C46 120.9(2) . . ?
C66 C65 H55 119.5 . . ?
C46 C65 H55 119.5 . . ?
C43 C66 C65 120.4(2) . . ?
C43 C66 H56 119.8 . . ?
C65 C66 H56 119.8 . . ?
C37 C67 C70 111.1(2) . . ?
C37 C67 C68 111.9(2) . . ?
C70 C67 C68 107.5(2) . . ?
C37 C67 C69 108.10(19) . . ?
C70 C67 C69 110.5(2) . . ?
C68 C67 C69 107.7(2) . . ?
C67 C68 H59 109.5 . . ?
C67 C68 H60 109.5 . . ?
H59 C68 H60 109.5 . . ?
C67 C68 H61 109.5 . . ?
H59 C68 H61 109.5 . . ?
H60 C68 H61 109.5 . . ?
C67 C69 H62 109.5 . . ?
C67 C69 H63 109.5 . . ?
H62 C69 H63 109.5 . . ?
C67 C69 H64 109.5 . . ?
H62 C69 H64 109.5 . . ?
H63 C69 H64 109.5 . . ?
C67 C70 H65 109.5 . . ?
C67 C70 H66 109.5 . . ?
H65 C70 H66 109.5 . . ?
C67 C70 H67 109.5 . . ?
H65 C70 H67 109.5 . . ?
H66 C70 H67 109.5 . . ?
N5 C71 C72 179.5(4) . . ?
C71 C72 H73 109.5 . . ?
C71 C72 H74 109.5 . . ?
H73 C72 H74 109.5 . . ?
C71 C72 H75 109.5 . . ?
H73 C72 H75 109.5 . . ?
H74 C72 H75 109.5 . . ?
C11 N1 C12 119.5(2) . . ?
C11 N1 Ni1 123.76(16) . . ?
C12 N1 Ni1 116.65(15) . . ?
C25 N2 C22 117.3(2) . . ?
C25 N2 Ni2 124.49(17) . . ?
C22 N2 Ni2 117.58(15) . . ?
C42 N3 C43 119.5(2) . . ?
C42 N3 Ni2 121.97(17) . . ?
C43 N3 Ni2 118.12(16) . . ?
C52 N4 C51 117.7(2) . . ?
C52 N4 Ni1 122.62(16) . . ?
C51 N4 Ni1 119.55(15) . . ?
C1 O1 Ni1 130.28(15) . . ?
C35 O2 Ni2 128.87(16) . . ?
C36 O3 Ni2 119.77(15) . . ?
C54 O4 Ni1 127.32(15) . . ?
O4 Ni1 O1 116.41(7) . . ?
O4 Ni1 N1 134.68(8) . . ?
O1 Ni1 N1 93.46(8) . . ?
O4 Ni1 N4 92.30(8) . . ?
O1 Ni1 N4 118.27(8) . . ?
N1 Ni1 N4 102.96(8) . . ?
O2 Ni2 O3 87.96(8) . . ?
O2 Ni2 N3 161.01(9) . . ?
O3 Ni2 N3 90.84(8) . . ?
O2 Ni2 N2 93.93(8) . . ?
O3 Ni2 N2 156.50(8) . . ?
N3 Ni2 N2 94.68(9) . . ?

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
O1 C1 C2 C3 -178.9(2) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
O1 C1 C2 C11 2.6(4) . . . . ?
C6 C1 C2 C11 -177.3(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C11 C2 C3 C4 178.9(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C7 179.8(2) . . . . ?
O1 C1 C6 C5 178.2(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
O1 C1 C6 C7 -0.4(3) . . . . ?
C2 C1 C6 C7 179.4(2) . . . . ?
C5 C6 C7 C8 4.0(3) . . . . ?
C1 C6 C7 C8 -177.4(2) . . . . ?
C5 C6 C7 C9 -115.0(2) . . . . ?
C1 C6 C7 C9 63.6(3) . . . . ?
C5 C6 C7 C10 124.0(2) . . . . ?
C1 C6 C7 C10 -57.5(3) . . . . ?
C3 C2 C11 N1 -178.8(2) . . . . ?
C1 C2 C11 N1 -0.2(4) . . . . ?
C17 C12 C13 C14 1.3(3) . . . . ?
N1 C12 C13 C14 177.6(2) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C13 C14 C15 C18 -178.3(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C18 C15 C16 C17 178.5(2) . . . . ?
C15 C16 C17 C12 0.9(4) . . . . ?
C13 C12 C17 C16 -1.2(3) . . . . ?
N1 C12 C17 C16 -177.6(2) . . . . ?
C14 C15 C18 C19 58.8(3) . . . . ?
C16 C15 C18 C19 -120.2(3) . . . . ?
C15 C18 C19 C20 -143.3(2) . . . . ?
C15 C18 C19 C24 36.9(3) . . . . ?
C24 C19 C20 C21 0.5(3) . . . . ?
C18 C19 C20 C21 -179.4(2) . . . . ?
C19 C20 C21 C22 -2.9(4) . . . . ?
C20 C21 C22 C23 3.0(3) . . . . ?
C20 C21 C22 N2 -174.1(2) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
N2 C22 C23 C24 176.2(2) . . . . ?
C22 C23 C24 C19 -1.6(4) . . . . ?
C20 C19 C24 C23 1.7(4) . . . . ?
C18 C19 C24 C23 -178.4(2) . . . . ?
N2 C25 C26 C27 176.0(2) . . . . ?
N2 C25 C26 C35 -9.6(4) . . . . ?
C35 C26 C27 C28 3.5(4) . . . . ?
C25 C26 C27 C28 178.0(2) . . . . ?
C26 C27 C28 C29 -1.9(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C35 1.7(4) . . . . ?
C28 C29 C30 C31 -179.0(2) . . . . ?
C29 C30 C31 C32 2.4(3) . . . . ?
C35 C30 C31 C32 -178.3(2) . . . . ?
C29 C30 C31 C34 121.9(3) . . . . ?
C35 C30 C31 C34 -58.8(3) . . . . ?
C29 C30 C31 C33 -117.2(3) . . . . ?
C35 C30 C31 C33 62.1(3) . . . . ?
C27 C26 C35 O2 174.8(2) . . . . ?
C25 C26 C35 O2 0.5(4) . . . . ?
C27 C26 C35 C30 -2.4(3) . . . . ?
C25 C26 C35 C30 -176.6(2) . . . . ?
C29 C30 C35 O2 -177.4(2) . . . . ?
C31 C30 C35 O2 3.3(3) . . . . ?
C29 C30 C35 C26 -0.1(3) . . . . ?
C31 C30 C35 C26 -179.4(2) . . . . ?
O3 C36 C37 C38 177.7(2) . . . . ?
C41 C36 C37 C38 -3.6(3) . . . . ?
O3 C36 C37 C67 2.1(3) . . . . ?
C41 C36 C37 C67 -179.2(2) . . . . ?
C36 C37 C38 C39 0.6(4) . . . . ?
C67 C37 C38 C39 176.2(2) . . . . ?
C37 C38 C39 C40 2.7(4) . . . . ?
C38 C39 C40 C41 -2.9(4) . . . . ?
C39 C40 C41 C42 176.8(2) . . . . ?
C39 C40 C41 C36 -0.2(4) . . . . ?
O3 C36 C41 C40 -177.9(2) . . . . ?
C37 C36 C41 C40 3.4(3) . . . . ?
O3 C36 C41 C42 5.2(4) . . . . ?
C37 C36 C41 C42 -173.5(2) . . . . ?
C40 C41 C42 N3 162.5(2) . . . . ?
C36 C41 C42 N3 -20.5(4) . . . . ?
C66 C43 C44 C45 -0.9(4) . . . . ?
N3 C43 C44 C45 176.1(2) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C44 C45 C46 C65 1.0(4) . . . . ?
C44 C45 C46 C47 179.6(2) . . . . ?
C45 C46 C47 C48 47.5(3) . . . . ?
C65 C46 C47 C48 -133.9(2) . . . . ?
C46 C47 C48 C64 48.5(3) . . . . ?
C46 C47 C48 C49 -132.6(2) . . . . ?
C64 C48 C49 C50 1.9(3) . . . . ?
C47 C48 C49 C50 -177.0(2) . . . . ?
C48 C49 C50 C51 -1.1(3) . . . . ?
C49 C50 C51 C63 -0.9(3) . . . . ?
C49 C50 C51 N4 -177.4(2) . . . . ?
N4 C52 C53 C58 -166.9(2) . . . . ?
N4 C52 C53 C54 14.7(4) . . . . ?
C58 C53 C54 O4 179.0(2) . . . . ?
C52 C53 C54 O4 -2.6(4) . . . . ?
C58 C53 C54 C55 -2.0(3) . . . . ?
C52 C53 C54 C55 176.4(2) . . . . ?
O4 C54 C55 C56 -174.6(2) . . . . ?
C53 C54 C55 C56 6.4(3) . . . . ?
O4 C54 C55 C59 7.7(3) . . . . ?
C53 C54 C55 C59 -171.3(2) . . . . ?
C54 C55 C56 C57 -6.1(4) . . . . ?
C59 C55 C56 C57 171.6(2) . . . . ?
C55 C56 C57 C58 1.0(4) . . . . ?
C56 C57 C58 C53 3.8(4) . . . . ?
C54 C53 C58 C57 -3.2(4) . . . . ?
C52 C53 C58 C57 178.3(2) . . . . ?
C56 C55 C59 C62 123.4(3) . . . . ?
C54 C55 C59 C62 -59.0(3) . . . . ?
C56 C55 C59 C61 3.2(3) . . . . ?
C54 C55 C59 C61 -179.2(2) . . . . ?
C56 C55 C59 C60 -115.0(3) . . . . ?
C54 C55 C59 C60 62.6(3) . . . . ?
C50 C51 C63 C64 2.0(3) . . . . ?
N4 C51 C63 C64 178.5(2) . . . . ?
C51 C63 C64 C48 -1.2(4) . . . . ?
C49 C48 C64 C63 -0.8(3) . . . . ?
C47 C48 C64 C63 178.2(2) . . . . ?
C45 C46 C65 C66 -1.1(3) . . . . ?
C47 C46 C65 C66 -179.7(2) . . . . ?
C44 C43 C66 C65 0.8(4) . . . . ?
N3 C43 C66 C65 -176.3(2) . . . . ?
C46 C65 C66 C43 0.2(4) . . . . ?
C38 C37 C67 C70 128.1(2) . . . . ?
C36 C37 C67 C70 -56.5(3) . . . . ?
C38 C37 C67 C68 7.9(3) . . . . ?
C36 C37 C67 C68 -176.7(2) . . . . ?
C38 C37 C67 C69 -110.6(2) . . . . ?
C36 C37 C67 C69 64.8(3) . . . . ?
C2 C11 N1 C12 -176.8(2) . . . . ?
C2 C11 N1 Ni1 -1.1(3) . . . . ?
C13 C12 N1 C11 36.1(3) . . . . ?
C17 C12 N1 C11 -147.6(2) . . . . ?
C13 C12 N1 Ni1 -139.92(19) . . . . ?
C17 C12 N1 Ni1 36.3(3) . . . . ?
C26 C25 N2 C22 173.8(2) . . . . ?
C26 C25 N2 Ni2 3.4(3) . . . . ?
C23 C22 N2 C25 48.8(3) . . . . ?
C21 C22 N2 C25 -134.1(2) . . . . ?
C23 C22 N2 Ni2 -140.0(2) . . . . ?
C21 C22 N2 Ni2 37.0(3) . . . . ?
C41 C42 N3 C43 -179.9(2) . . . . ?
C41 C42 N3 Ni2 -7.0(3) . . . . ?
C66 C43 N3 C42 -150.1(2) . . . . ?
C44 C43 N3 C42 32.8(3) . . . . ?
C66 C43 N3 Ni2 36.8(3) . . . . ?
C44 C43 N3 Ni2 -140.3(2) . . . . ?
C53 C52 N4 C51 -176.0(2) . . . . ?
C53 C52 N4 Ni1 -0.8(3) . . . . ?
C63 C51 N4 C52 41.7(3) . . . . ?
C50 C51 N4 C52 -141.8(2) . . . . ?
C63 C51 N4 Ni1 -133.60(19) . . . . ?
C50 C51 N4 Ni1 42.9(3) . . . . ?
C2 C1 O1 Ni1 -3.5(3) . . . . ?
C6 C1 O1 Ni1 176.36(16) . . . . ?
C26 C35 O2 Ni2 14.3(3) . . . . ?
C30 C35 O2 Ni2 -168.55(17) . . . . ?
C41 C36 O3 Ni2 35.0(3) . . . . ?
C37 C36 O3 Ni2 -146.37(18) . . . . ?
C53 C54 O4 Ni1 -22.8(3) . . . . ?
C55 C54 O4 Ni1 158.22(16) . . . . ?
C54 O4 Ni1 O1 -95.13(19) . . . . ?
C54 O4 Ni1 N1 138.99(18) . . . . ?
C54 O4 Ni1 N4 28.17(19) . . . . ?
C1 O1 Ni1 O4 -142.77(19) . . . . ?
C1 O1 Ni1 N1 2.0(2) . . . . ?
C1 O1 Ni1 N4 108.7(2) . . . . ?
C35 O2 Ni2 O3 -172.7(2) . . . . ?
C35 O2 Ni2 N3 100.7(3) . . . . ?
C35 O2 Ni2 N2 -16.1(2) . . . . ?
C36 O3 Ni2 O2 151.18(18) . . . . ?
C36 O3 Ni2 N3 -47.78(18) . . . . ?
C36 O3 Ni2 N2 56.0(3) . . . . ?

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
C44 H34 N5 0.95 2.56 3.484(4) 164.7 . yes


# END of CIF
_chemical_name_systematic        Ni2(L2)2
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2321093'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza Verez'
;Unidade de Difraccion de Raios X Edificio CACTUS Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;

_audit_creation_date             2021-01-14T10:23:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C86 H104 Cu2 N4 O4), 3(C2 H3 N)'
_chemical_formula_sum            'C178 H217 Cu4 N11 O8 '
_chemical_formula_weight         2892.84

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6211(3)
_cell_length_b                   16.0269(4)
_cell_length_c                   18.3522(5)
_cell_angle_alpha                92.5190(10)
_cell_angle_beta                 97.5280(10)
_cell_angle_gamma                95.6040(10)
_cell_volume                     3946.30(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9686
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      29.57
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1542

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.6973
_exptl_absorpt_correction_T_max  0.7459
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.971

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_number            116110
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             22115
_reflns_number_gt                17387
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+2.3541P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         22115
_refine_ls_number_parameters     1017
_refine_ls_number_restraints     102
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.06

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.03743(19) 0.96468(13) 0.38727(14) 0.0469(6) Uani 1 1 d . . . . .
C2B C 1.0494(9) 1.0524(9) 0.3802(8) 0.038(2) Uani 0.438(19) 1 d . . P A 2
C3B C 0.9860(10) 1.1072(7) 0.3979(8) 0.042(2) Uani 0.438(19) 1 d . . P A 2
H3B H 1.001243 1.164691 0.389016 0.051 Uiso 0.438(19) 1 calc R U P A 2
C4B C 0.8985(9) 1.0846(7) 0.4288(7) 0.046(2) Uani 0.438(19) 1 d . . P A 2
H4B H 0.85991 1.126192 0.445048 0.055 Uiso 0.438(19) 1 calc R U P A 2
C5B C 0.8706(9) 1.0016(7) 0.4348(8) 0.037(2) Uani 0.438(19) 1 d . . P A 2
H5B H 0.810654 0.981676 0.452495 0.044 Uiso 0.438(19) 1 calc R U P A 2
C2 C 1.0793(8) 1.0497(7) 0.3702(7) 0.044(2) Uani 0.562(19) 1 d . . P A 1
C3 C 1.0165(9) 1.1098(7) 0.3813(8) 0.056(2) Uani 0.562(19) 1 d . . P A 1
H3 H 1.037266 1.166527 0.372991 0.067 Uiso 0.562(19) 1 calc R U P A 1
C4 C 0.9234(9) 1.0911(5) 0.4045(7) 0.056(2) Uani 0.562(19) 1 d . . P A 1
H4 H 0.881677 1.134283 0.411062 0.067 Uiso 0.562(19) 1 calc R U P A 1
C5 C 0.8935(8) 1.0108(7) 0.4173(7) 0.047(2) Uani 0.562(19) 1 d . . P A 1
H5 H 0.829655 1.000821 0.432729 0.057 Uiso 0.562(19) 1 calc R U P A 1
C6 C 0.94372(17) 0.94347(13) 0.41066(14) 0.0452(6) Uani 1 1 d . . . . .
C7 C 0.90462(15) 0.85922(12) 0.41983(12) 0.0358(4) Uani 1 1 d . . . . .
H7 H 0.842959 0.853116 0.438958 0.043 Uiso 1 1 calc R U . . .
C8 C 0.87995(12) 0.71358(11) 0.41475(10) 0.0244(3) Uani 1 1 d . . . . .
C9 C 0.79010(13) 0.69293(12) 0.36728(10) 0.0282(4) Uani 1 1 d . . . . .
C10 C 0.73101(13) 0.62047(12) 0.37886(10) 0.0294(4) Uani 1 1 d . . . . .
H10 H 0.670718 0.605797 0.346629 0.035 Uiso 1 1 calc R U . . .
C11 C 0.75600(13) 0.56853(12) 0.43534(10) 0.0260(3) Uani 1 1 d . . . . .
C12 C 0.84564(12) 0.59077(11) 0.48122(9) 0.0243(3) Uani 1 1 d . . . . .
H12 H 0.864321 0.556051 0.520256 0.029 Uiso 1 1 calc R U . . .
C13 C 0.90871(12) 0.66215(11) 0.47176(10) 0.0240(3) Uani 1 1 d . . . . .
C14 C 0.68467(13) 0.49452(13) 0.45033(10) 0.0307(4) Uani 1 1 d . . . . .
H14A H 0.722903 0.456232 0.480981 0.037 Uiso 1 1 calc R U . . .
H14B H 0.635475 0.51572 0.479791 0.037 Uiso 1 1 calc R U . . .
C15 C 0.62830(13) 0.44379(12) 0.38349(9) 0.0268(4) Uani 1 1 d . . . . .
C16 C 0.52555(13) 0.42373(12) 0.37778(10) 0.0283(4) Uani 1 1 d . . . . .
H16 H 0.490852 0.445579 0.414774 0.034 Uiso 1 1 calc R U . . .
C17 C 0.47192(13) 0.37262(12) 0.31952(10) 0.0271(4) Uani 1 1 d . . . . .
C18 C 0.52497(13) 0.33735(11) 0.26728(9) 0.0253(3) Uani 1 1 d . . . . .
C19 C 0.62783(13) 0.35781(12) 0.27019(9) 0.0257(3) Uani 1 1 d . . . . .
C20 C 0.67694(13) 0.41245(12) 0.32781(9) 0.0261(3) Uani 1 1 d . . . . .
H20 H 0.746096 0.428787 0.328983 0.031 Uiso 1 1 calc R U . . .
C21 C 0.49950(14) 0.19987(13) 0.22103(10) 0.0311(4) Uani 1 1 d . . . . .
H21 H 0.550954 0.19526 0.260464 0.037 Uiso 1 1 calc R U . . .
C22 C 0.46357(16) 0.12374(13) 0.17844(11) 0.0345(4) Uani 1 1 d . . . . .
C23 C 0.38019(15) 0.11748(13) 0.12197(11) 0.0341(4) Uani 1 1 d . . . . .
C24 C 0.35230(17) 0.03717(14) 0.08158(13) 0.0409(5) Uani 1 1 d . . . . .
C25 C 0.40775(19) -0.02801(15) 0.10004(14) 0.0480(6) Uani 1 1 d . . . . .
H25 H 0.389967 -0.080475 0.073095 0.058 Uiso 1 1 calc R U . . .
C26 C 0.4886(2) -0.02162(15) 0.15599(15) 0.0511(6) Uani 1 1 d . . . . .
H26 H 0.52413 -0.068719 0.166636 0.061 Uiso 1 1 calc R U . . .
C27 C 0.51584(19) 0.05366(14) 0.19539(14) 0.0458(5) Uani 1 1 d . . . . .
H27 H 0.569997 0.058661 0.234142 0.055 Uiso 1 1 calc R U . . .
C28B C 1.1541(12) 1.0812(7) 0.3542(7) 0.082(2) Uani 0.438(19) 1 d . U P A 2
C29B C 1.2456(10) 1.0628(6) 0.4099(7) 0.084(2) Uani 0.438(19) 1 d . U P A 2
H29D H 1.307253 1.080274 0.390025 0.126 Uiso 0.438(19) 1 calc R U P A 2
H29E H 1.241817 1.002484 0.417583 0.126 Uiso 0.438(19) 1 calc R U P A 2
H29F H 1.244967 1.094006 0.45692 0.126 Uiso 0.438(19) 1 calc R U P A 2
C30B C 1.1598(12) 1.0443(6) 0.2779(7) 0.085(2) Uani 0.438(19) 1 d . U P A 2
H30D H 1.22436 1.063551 0.262996 0.127 Uiso 0.438(19) 1 calc R U P A 2
H30E H 1.106259 1.062449 0.243165 0.127 Uiso 0.438(19) 1 calc R U P A 2
H30F H 1.152611 0.982843 0.278121 0.127 Uiso 0.438(19) 1 calc R U P A 2
C31B C 1.1630(11) 1.1788(5) 0.3499(6) 0.082(2) Uani 0.438(19) 1 d . U P A 2
H31D H 1.229477 1.198693 0.338833 0.122 Uiso 0.438(19) 1 calc R U P A 2
H31E H 1.152556 1.204833 0.397228 0.122 Uiso 0.438(19) 1 calc R U P A 2
H31F H 1.112596 1.19399 0.311024 0.122 Uiso 0.438(19) 1 calc R U P A 2
C28 C 1.1707(7) 1.0727(5) 0.3383(5) 0.067(2) Uani 0.562(19) 1 d . U P A 1
C29 C 1.2585(7) 1.0440(5) 0.3865(6) 0.066(2) Uani 0.562(19) 1 d . U P A 1
H29A H 1.320405 1.065044 0.368518 0.099 Uiso 0.562(19) 1 calc R U P A 1
H29B H 1.252621 0.982528 0.384905 0.099 Uiso 0.562(19) 1 calc R U P A 1
H29C H 1.259303 1.065978 0.437274 0.099 Uiso 0.562(19) 1 calc R U P A 1
C30 C 1.1631(8) 1.0289(5) 0.2591(6) 0.071(2) Uani 0.562(19) 1 d . U P A 1
H30A H 1.224188 1.045017 0.237912 0.107 Uiso 0.562(19) 1 calc R U P A 1
H30B H 1.105892 1.046553 0.227638 0.107 Uiso 0.562(19) 1 calc R U P A 1
H30C H 1.154588 0.967786 0.262267 0.107 Uiso 0.562(19) 1 calc R U P A 1
C31 C 1.1959(8) 1.1674(5) 0.3298(6) 0.071(2) Uani 0.562(19) 1 d . U P A 1
H31A H 1.255577 1.176101 0.305319 0.107 Uiso 0.562(19) 1 calc R U P A 1
H31B H 1.208232 1.196922 0.37851 0.107 Uiso 0.562(19) 1 calc R U P A 1
H31C H 1.139944 1.189211 0.300127 0.107 Uiso 0.562(19) 1 calc R U P A 1
C32 C 0.75338(16) 0.74664(14) 0.30566(12) 0.0386(5) Uani 1 1 d . . . . .
H32A H 0.733975 0.710661 0.259793 0.046 Uiso 1 1 calc R U . . .
H32B H 0.808312 0.788789 0.29731 0.046 Uiso 1 1 calc R U . . .
C33 C 0.66446(19) 0.79188(18) 0.32250(17) 0.0603(7) Uani 1 1 d . . . . .
H33A H 0.640654 0.822806 0.27993 0.09 Uiso 1 1 calc R U . . .
H33B H 0.684845 0.831223 0.365437 0.09 Uiso 1 1 calc R U . . .
H33C H 0.610889 0.75059 0.33294 0.09 Uiso 1 1 calc R U . . .
C34 C 1.00314(13) 0.68461(11) 0.52561(10) 0.0275(4) Uani 1 1 d . . . . .
H34A H 0.985471 0.686261 0.57625 0.033 Uiso 1 1 calc R U . . .
H34B H 1.032101 0.74166 0.516462 0.033 Uiso 1 1 calc R U . . .
C35 C 1.08187(13) 0.62403(12) 0.52086(11) 0.0309(4) Uani 1 1 d . . . . .
H35A H 1.13922 0.64125 0.558358 0.046 Uiso 1 1 calc R U . . .
H35B H 1.103247 0.624716 0.471915 0.046 Uiso 1 1 calc R U . . .
H35C H 1.053789 0.567161 0.529238 0.046 Uiso 1 1 calc R U . . .
C36 C 0.36007(14) 0.35249(14) 0.31273(11) 0.0357(4) Uani 1 1 d . . . . .
H36A H 0.344163 0.291246 0.301853 0.043 Uiso 1 1 calc R U . . .
H36B H 0.329534 0.380818 0.269881 0.043 Uiso 1 1 calc R U . . .
C37 C 0.31097(14) 0.37718(13) 0.37927(11) 0.0336(4) Uani 1 1 d . . . . .
H37A H 0.23924 0.359961 0.369236 0.05 Uiso 1 1 calc R U . . .
H37B H 0.322349 0.438194 0.389117 0.05 Uiso 1 1 calc R U . . .
H37C H 0.339716 0.349283 0.422272 0.05 Uiso 1 1 calc R U . . .
C38 C 0.68920(14) 0.32316(13) 0.21520(10) 0.0311(4) Uani 1 1 d . . . . .
H38A H 0.726382 0.370516 0.194345 0.037 Uiso 1 1 calc R U . . .
H38B H 0.643893 0.291935 0.1743 0.037 Uiso 1 1 calc R U . . .
C39 C 0.76318(17) 0.26470(16) 0.24897(13) 0.0443(5) Uani 1 1 d . . . . .
H39A H 0.80106 0.244554 0.211094 0.066 Uiso 1 1 calc R U . . .
H39B H 0.726758 0.216721 0.268394 0.066 Uiso 1 1 calc R U . . .
H39C H 0.809018 0.295438 0.289008 0.066 Uiso 1 1 calc R U . . .
C40 C 0.2637(2) 0.02722(17) 0.02056(16) 0.0577(7) Uani 1 1 d . . . . .
C41 C 0.2809(3) 0.0897(2) -0.03835(16) 0.0736(10) Uani 1 1 d . . . . .
H41A H 0.226795 0.079568 -0.079494 0.11 Uiso 1 1 calc R U . . .
H41B H 0.344525 0.082468 -0.056135 0.11 Uiso 1 1 calc R U . . .
H41C H 0.282577 0.147107 -0.017143 0.11 Uiso 1 1 calc R U . . .
C42 C 0.1680(2) 0.0403(2) 0.0526(2) 0.0815(11) Uani 1 1 d . . . . .
H42A H 0.111618 0.034084 0.01303 0.122 Uiso 1 1 calc R U . . .
H42B H 0.173874 0.096763 0.076611 0.122 Uiso 1 1 calc R U . . .
H42C H 0.157056 -0.001567 0.088892 0.122 Uiso 1 1 calc R U . . .
C43 C 0.2496(3) -0.06188(19) -0.0177(2) 0.0815(11) Uani 1 1 d . . . . .
H43A H 0.190018 -0.06737 -0.054603 0.122 Uiso 1 1 calc R U . . .
H43B H 0.241742 -0.103716 0.019017 0.122 Uiso 1 1 calc R U . . .
H43C H 0.307986 -0.071 -0.041871 0.122 Uiso 1 1 calc R U . . .
C44 C 1.27452(13) 0.73338(12) 0.41643(10) 0.0279(4) Uani 1 1 d . . . . .
C45 C 1.37221(13) 0.74263(13) 0.45968(11) 0.0328(4) Uani 1 1 d . . . . .
C46 C 1.43818(14) 0.68641(15) 0.44443(11) 0.0388(5) Uani 1 1 d . . . . .
H46 H 1.502365 0.692157 0.472652 0.047 Uiso 1 1 calc R U . . .
C47 C 1.41587(15) 0.62171(16) 0.38994(12) 0.0406(5) Uani 1 1 d . . . . .
H47 H 1.464055 0.584645 0.381463 0.049 Uiso 1 1 calc R U . . .
C48 C 1.32366(14) 0.61198(14) 0.34863(11) 0.0335(4) Uani 1 1 d . . . . .
H48 H 1.308077 0.568039 0.311213 0.04 Uiso 1 1 calc R U . . .
C49 C 1.25180(13) 0.66654(12) 0.36115(10) 0.0271(4) Uani 1 1 d . . . . .
C50 C 1.15874(12) 0.65229(11) 0.31374(10) 0.0256(3) Uani 1 1 d . . . . .
H50 H 1.15459 0.60939 0.275723 0.031 Uiso 1 1 calc R U . . .
C51 C 0.99670(12) 0.66028(11) 0.26015(9) 0.0245(3) Uani 1 1 d . . . . .
C52 C 0.95068(12) 0.57834(11) 0.26135(9) 0.0230(3) Uani 1 1 d . . . . .
C53 C 0.87817(12) 0.54873(12) 0.20283(9) 0.0250(3) Uani 1 1 d . . . . .
H53 H 0.845856 0.493499 0.203152 0.03 Uiso 1 1 calc R U . . .
C54 C 0.85155(12) 0.59730(12) 0.14400(9) 0.0268(4) Uani 1 1 d . . . . .
C55 C 0.89439(13) 0.67943(13) 0.14668(10) 0.0309(4) Uani 1 1 d . . . . .
H55 H 0.873398 0.714378 0.108392 0.037 Uiso 1 1 calc R U . . .
C56 C 0.96748(13) 0.71266(13) 0.20384(11) 0.0307(4) Uani 1 1 d . . . . .
C57 C 0.78216(12) 0.55990(13) 0.07665(10) 0.0296(4) Uani 1 1 d . . . . .
H57A H 0.766921 0.605508 0.043639 0.036 Uiso 1 1 calc R U . . .
H57B H 0.817426 0.519804 0.049839 0.036 Uiso 1 1 calc R U . . .
C58 C 0.68521(12) 0.51495(12) 0.09260(9) 0.0268(4) Uani 1 1 d . . . . .
C59 C 0.63935(13) 0.44392(12) 0.05116(10) 0.0272(4) Uani 1 1 d . . . . .
H59 H 0.673578 0.419072 0.015309 0.033 Uiso 1 1 calc R U . . .
C60 C 0.54453(13) 0.40765(12) 0.06036(10) 0.0268(4) Uani 1 1 d . . . . .
C61 C 0.49597(12) 0.44477(12) 0.11472(9) 0.0249(3) Uani 1 1 d . . . . .
C62 C 0.54227(12) 0.51439(12) 0.15950(9) 0.0251(3) Uani 1 1 d . . . . .
C63 C 0.63636(12) 0.54798(12) 0.14759(10) 0.0264(3) Uani 1 1 d . . . . .
H63 H 0.668396 0.594965 0.177912 0.032 Uiso 1 1 calc R U . . .
C64 C 0.33182(12) 0.46779(12) 0.11469(9) 0.0257(3) Uani 1 1 d . . . . .
H64 H 0.358876 0.523556 0.108595 0.031 Uiso 1 1 calc R U . . .
C65 C 0.22645(12) 0.45581(12) 0.11482(9) 0.0260(3) Uani 1 1 d . . . . .
C66 C 0.17288(12) 0.37458(12) 0.11043(9) 0.0266(4) Uani 1 1 d . . . . .
C67 C 0.06518(13) 0.36944(13) 0.09772(9) 0.0283(4) Uani 1 1 d . . . . .
C68 C 0.02197(13) 0.44331(14) 0.09320(10) 0.0319(4) Uani 1 1 d . . . . .
H68 H -0.048666 0.439977 0.08494 0.038 Uiso 1 1 calc R U . . .
C69 C 0.07523(14) 0.52333(13) 0.09997(10) 0.0319(4) Uani 1 1 d . . . . .
H69 H 0.041277 0.572386 0.097716 0.038 Uiso 1 1 calc R U . . .
C70 C 0.17691(13) 0.52935(13) 0.10989(10) 0.0283(4) Uani 1 1 d . . . . .
H70 H 0.214347 0.58293 0.113466 0.034 Uiso 1 1 calc R U . . .
C71 C 1.39951(16) 0.81330(15) 0.52021(12) 0.0420(5) Uani 1 1 d . . . . .
C72 C 1.50674(17) 0.81204(19) 0.55949(15) 0.0549(7) Uani 1 1 d . . . . .
H72A H 1.521451 0.857767 0.597784 0.082 Uiso 1 1 calc R U . . .
H72B H 1.553772 0.819405 0.523612 0.082 Uiso 1 1 calc R U . . .
H72C H 1.513042 0.75815 0.581986 0.082 Uiso 1 1 calc R U . . .
C73 C 1.3917(3) 0.89881(17) 0.48770(18) 0.0730(10) Uani 1 1 d . . . . .
H73A H 1.411563 0.943274 0.526725 0.11 Uiso 1 1 calc R U . . .
H73B H 1.32289 0.902732 0.465775 0.11 Uiso 1 1 calc R U . . .
H73C H 1.435802 0.905348 0.44973 0.11 Uiso 1 1 calc R U . . .
C74 C 1.33013(18) 0.80096(19) 0.57921(13) 0.0534(6) Uani 1 1 d . . . . .
H74A H 1.343027 0.848922 0.615367 0.08 Uiso 1 1 calc R U . . .
H74B H 1.342361 0.749286 0.603975 0.08 Uiso 1 1 calc R U . . .
H74C H 1.260702 0.79679 0.555952 0.08 Uiso 1 1 calc R U . . .
C75 C 0.97689(13) 0.52015(11) 0.32170(9) 0.0256(3) Uani 1 1 d . . . . .
H75A H 0.915329 0.498741 0.341089 0.031 Uiso 1 1 calc R U . . .
H75B H 1.02148 0.552226 0.362509 0.031 Uiso 1 1 calc R U . . .
C76 C 1.02813(17) 0.44557(13) 0.29555(11) 0.0375(4) Uani 1 1 d . . . . .
H76A H 1.043223 0.409831 0.336679 0.056 Uiso 1 1 calc R U . . .
H76B H 1.090083 0.46627 0.277485 0.056 Uiso 1 1 calc R U . . .
H76C H 0.983869 0.412894 0.255758 0.056 Uiso 1 1 calc R U . . .
C77 C 1.01760(17) 0.80043(15) 0.19937(14) 0.0476(6) Uani 1 1 d . . . . .
H77A H 1.057069 0.818072 0.247737 0.057 Uiso 1 1 calc R U . . .
H77B H 1.064775 0.79847 0.16277 0.057 Uiso 1 1 calc R U . . .
C78 C 0.9511(3) 0.86435(19) 0.1794(3) 0.0956(14) Uani 1 1 d . . . . .
H78A H 0.990188 0.915621 0.168179 0.143 Uiso 1 1 calc R U . . .
H78B H 0.914698 0.876682 0.220652 0.143 Uiso 1 1 calc R U . . .
H78C H 0.9036 0.843636 0.136113 0.143 Uiso 1 1 calc R U . . .
C79 C 0.49543(14) 0.33529(13) 0.00825(11) 0.0335(4) Uani 1 1 d . . . . .
H79A H 0.490632 0.353953 -0.042693 0.04 Uiso 1 1 calc R U . . .
H79B H 0.426763 0.321 0.019283 0.04 Uiso 1 1 calc R U . . .
C80 C 0.5490(2) 0.25671(16) 0.01188(15) 0.0517(6) Uani 1 1 d . . . . .
H80A H 0.515005 0.214407 -0.025554 0.077 Uiso 1 1 calc R U . . .
H80B H 0.548777 0.234526 0.060779 0.077 Uiso 1 1 calc R U . . .
H80C H 0.61788 0.270384 0.002753 0.077 Uiso 1 1 calc R U . . .
C81 C 0.49675(13) 0.55700(12) 0.22051(10) 0.0283(4) Uani 1 1 d . . . . .
H81A H 0.542761 0.557893 0.267068 0.034 Uiso 1 1 calc R U . . .
H81B H 0.433835 0.523618 0.227265 0.034 Uiso 1 1 calc R U . . .
C82 C 0.47530(15) 0.64676(13) 0.20499(11) 0.0353(4) Uani 1 1 d . . . . .
H82A H 0.451977 0.672813 0.247979 0.053 Uiso 1 1 calc R U . . .
H82B H 0.42386 0.645866 0.162206 0.053 Uiso 1 1 calc R U . . .
H82C H 0.536295 0.679213 0.194812 0.053 Uiso 1 1 calc R U . . .
C83 C 0.00235(13) 0.28383(14) 0.08897(11) 0.0326(4) Uani 1 1 d . . . . .
C84 C 0.02386(15) 0.23446(14) 0.15806(11) 0.0367(4) Uani 1 1 d . . . . .
H84A H -0.016719 0.18002 0.151611 0.055 Uiso 1 1 calc R U . . .
H84B H 0.007483 0.266293 0.200881 0.055 Uiso 1 1 calc R U . . .
H84C H 0.094545 0.225552 0.165815 0.055 Uiso 1 1 calc R U . . .
C85 C -0.10976(14) 0.29336(15) 0.07650(12) 0.0398(5) Uani 1 1 d . . . . .
H85A H -0.147541 0.23773 0.072843 0.06 Uiso 1 1 calc R U . . .
H85B H -0.12586 0.32156 0.030796 0.06 Uiso 1 1 calc R U . . .
H85C H -0.127322 0.326875 0.117923 0.06 Uiso 1 1 calc R U . . .
C86 C 0.02553(15) 0.23351(16) 0.02122(12) 0.0416(5) Uani 1 1 d . . . . .
H86A H -0.013138 0.178223 0.016765 0.062 Uiso 1 1 calc R U . . .
H86B H 0.096741 0.226465 0.026758 0.062 Uiso 1 1 calc R U . . .
H86C H 0.007781 0.263738 -0.023092 0.062 Uiso 1 1 calc R U . . .
N1 N 0.94215(11) 0.78958(9) 0.40549(9) 0.0268(3) Uani 1 1 d . . . . .
N2 N 0.47152(11) 0.27477(10) 0.21331(8) 0.0265(3) Uani 1 1 d . . . . .
N3 N 1.07924(10) 0.69058(9) 0.31611(8) 0.0240(3) Uani 1 1 d . . . . .
N4 N 0.39548(10) 0.41223(10) 0.12185(8) 0.0251(3) Uani 1 1 d . . . . .
O1 O 1.09736(12) 0.90822(9) 0.37640(10) 0.0451(4) Uani 1 1 d . . . . .
O2 O 0.32960(10) 0.18053(9) 0.10732(8) 0.0376(3) Uani 1 1 d . . . . .
O3 O 1.21100(10) 0.78638(8) 0.42745(8) 0.0328(3) Uani 1 1 d . . . . .
O4 O 0.21764(9) 0.30660(9) 0.11521(8) 0.0321(3) Uani 1 1 d . . . . .
Cu1 Cu 1.07805(2) 0.79026(2) 0.38179(2) 0.02617(6) Uani 1 1 d . . . . .
Cu2 Cu 0.35680(2) 0.29521(2) 0.14064(2) 0.02688(6) Uani 1 1 d . . . . .
N5 N 0.2622(2) 0.75588(19) 0.1498(2) 0.0810(8) Uani 1 1 d . . . . .
C87 C 0.2906(2) 0.7982(2) 0.2006(2) 0.0634(8) Uani 1 1 d . . . . .
C88 C 0.3287(3) 0.8523(2) 0.2670(2) 0.0795(10) Uani 1 1 d . . . . .
H88A H 0.275455 0.856631 0.297635 0.119 Uiso 1 1 calc R U . . .
H88B H 0.351684 0.908311 0.252688 0.119 Uiso 1 1 calc R U . . .
H88C H 0.384285 0.828013 0.294845 0.119 Uiso 1 1 calc R U . . .
N6 N 0.7039(8) -0.0184(7) 0.2821(7) 0.167(4) Uani 0.5 1 d . U P . .
C89 C 0.7764(9) 0.0059(6) 0.2476(6) 0.116(3) Uani 0.5 1 d . U P . .
C90 C 0.8565(9) 0.0501(7) 0.2263(6) 0.131(3) Uani 0.5 1 d . U P . .
H90A H 0.917511 0.031335 0.25184 0.196 Uiso 0.5 1 calc R U P . .
H90B H 0.854754 0.109974 0.238612 0.196 Uiso 0.5 1 calc R U P . .
H90C H 0.855125 0.040882 0.173013 0.196 Uiso 0.5 1 calc R U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.302(3) . ?
C1 C2B 1.414(15) . ?
C1 C6 1.415(4) . ?
C1 C2 1.488(10) . ?
C2B C3B 1.350(13) . ?
C2B C28B 1.594(16) . ?
C3B C4B 1.408(11) . ?
C3B H3B 0.95 . ?
C4B C5B 1.360(16) . ?
C4B H4B 0.95 . ?
C5B C6 1.522(11) . ?
C5B H5B 0.95 . ?
C2 C3 1.375(12) . ?
C2 C28 1.467(11) . ?
C3 C4 1.399(10) . ?
C3 H3 0.95 . ?
C4 C5 1.353(13) . ?
C4 H4 0.95 . ?
C5 C6 1.342(12) . ?
C5 H5 0.95 . ?
C6 C7 1.428(3) . ?
C7 N1 1.303(2) . ?
C7 H7 0.95 . ?
C8 C13 1.400(3) . ?
C8 C9 1.408(2) . ?
C8 N1 1.444(2) . ?
C9 C10 1.388(3) . ?
C9 C32 1.514(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.95 . ?
C11 C12 1.395(2) . ?
C11 C14 1.517(2) . ?
C12 C13 1.393(2) . ?
C12 H12 0.95 . ?
C13 C34 1.518(2) . ?
C14 C15 1.516(2) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C20 1.390(2) . ?
C15 C16 1.394(2) . ?
C16 C17 1.396(2) . ?
C16 H16 0.95 . ?
C17 C18 1.405(2) . ?
C17 C36 1.514(2) . ?
C18 C19 1.401(2) . ?
C18 N2 1.449(2) . ?
C19 C20 1.397(2) . ?
C19 C38 1.513(2) . ?
C20 H20 0.95 . ?
C21 N2 1.302(3) . ?
C21 C22 1.428(3) . ?
C21 H21 0.95 . ?
C22 C27 1.412(3) . ?
C22 C23 1.426(3) . ?
C23 O2 1.296(3) . ?
C23 C24 1.448(3) . ?
C24 C25 1.376(3) . ?
C24 C40 1.526(3) . ?
C25 C26 1.396(4) . ?
C25 H25 0.95 . ?
C26 C27 1.372(3) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28B C30B 1.511(13) . ?
C28B C31B 1.563(12) . ?
C28B C29B 1.565(17) . ?
C29B H29D 0.98 . ?
C29B H29E 0.98 . ?
C29B H29F 0.98 . ?
C30B H30D 0.98 . ?
C30B H30E 0.98 . ?
C30B H30F 0.98 . ?
C31B H31D 0.98 . ?
C31B H31E 0.98 . ?
C31B H31F 0.98 . ?
C28 C29 1.513(9) . ?
C28 C31 1.542(8) . ?
C28 C30 1.572(9) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.529(3) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.523(3) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C37 1.522(3) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39 1.533(3) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C42 1.527(4) . ?
C40 C41 1.531(5) . ?
C40 C43 1.547(3) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 O3 1.298(2) . ?
C44 C49 1.425(3) . ?
C44 C45 1.448(2) . ?
C45 C46 1.378(3) . ?
C45 C71 1.534(3) . ?
C46 C47 1.391(3) . ?
C46 H46 0.95 . ?
C47 C48 1.371(3) . ?
C47 H47 0.95 . ?
C48 C49 1.409(3) . ?
C48 H48 0.95 . ?
C49 C50 1.433(2) . ?
C50 N3 1.300(2) . ?
C50 H50 0.95 . ?
C51 C52 1.401(2) . ?
C51 C56 1.402(3) . ?
C51 N3 1.450(2) . ?
C52 C53 1.393(2) . ?
C52 C75 1.509(2) . ?
C53 C54 1.389(2) . ?
C53 H53 0.95 . ?
C54 C55 1.383(3) . ?
C54 C57 1.516(2) . ?
C55 C56 1.396(3) . ?
C55 H55 0.95 . ?
C56 C77 1.513(3) . ?
C57 C58 1.511(2) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 C59 1.388(3) . ?
C58 C63 1.393(2) . ?
C59 C60 1.398(2) . ?
C59 H59 0.95 . ?
C60 C61 1.409(2) . ?
C60 C79 1.513(3) . ?
C61 C62 1.402(2) . ?
C61 N4 1.441(2) . ?
C62 C63 1.389(2) . ?
C62 C81 1.517(2) . ?
C63 H63 0.95 . ?
C64 N4 1.301(2) . ?
C64 C65 1.430(2) . ?
C64 H64 0.95 . ?
C65 C70 1.415(3) . ?
C65 C66 1.423(3) . ?
C66 O4 1.300(2) . ?
C66 C67 1.449(2) . ?
C67 C68 1.374(3) . ?
C67 C83 1.535(3) . ?
C68 C69 1.403(3) . ?
C68 H68 0.95 . ?
C69 C70 1.366(2) . ?
C69 H69 0.95 . ?
C70 H70 0.95 . ?
C71 C73 1.526(4) . ?
C71 C74 1.535(4) . ?
C71 C72 1.544(3) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 C76 1.532(3) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 C78 1.460(4) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C80 1.516(3) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 C82 1.527(3) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
C83 C84 1.535(3) . ?
C83 C86 1.536(3) . ?
C83 C85 1.538(3) . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
N1 Cu1 1.9552(16) . ?
N2 Cu2 1.9798(15) . ?
N3 Cu1 1.9613(15) . ?
N4 Cu2 1.9558(16) . ?
O1 Cu1 1.8919(14) . ?
O2 Cu2 1.8969(14) . ?
O3 Cu1 1.9012(13) . ?
O4 Cu2 1.9204(13) . ?
N5 C87 1.131(4) . ?
C87 C88 1.469(5) . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
N6 C89 1.280(14) . ?
C89 C90 1.351(14) . ?
C90 H90A 0.98 . ?
C90 H90B 0.98 . ?
C90 H90C 0.98 . ?

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 C1 C2B 130.1(5) . . ?
O1 C1 C6 121.81(19) . . ?
C2B C1 C6 108.1(5) . . ?
O1 C1 C2 111.7(5) . . ?
C6 C1 C2 126.5(5) . . ?
C3B C2B C1 125.9(9) . . ?
C3B C2B C28B 122.9(11) . . ?
C1 C2B C28B 111.0(9) . . ?
C2B C3B C4B 124.1(10) . . ?
C2B C3B H3B 118 . . ?
C4B C3B H3B 118 . . ?
C5B C4B C3B 118.4(9) . . ?
C5B C4B H4B 120.8 . . ?
C3B C4B H4B 120.8 . . ?
C4B C5B C6 114.2(7) . . ?
C4B C5B H5B 122.9 . . ?
C6 C5B H5B 122.9 . . ?
C3 C2 C28 119.6(8) . . ?
C3 C2 C1 112.2(7) . . ?
C28 C2 C1 128.0(8) . . ?
C2 C3 C4 122.9(9) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 119.1(9) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 127.4(7) . . ?
C6 C5 H5 116.3 . . ?
C4 C5 H5 116.3 . . ?
C5 C6 C1 112.0(5) . . ?
C5 C6 C7 124.4(5) . . ?
C1 C6 C7 123.4(2) . . ?
C1 C6 C5B 128.7(5) . . ?
C7 C6 C5B 107.8(5) . . ?
N1 C7 C6 128.7(2) . . ?
N1 C7 H7 115.6 . . ?
C6 C7 H7 115.6 . . ?
C13 C8 C9 120.76(16) . . ?
C13 C8 N1 119.59(15) . . ?
C9 C8 N1 119.63(16) . . ?
C10 C9 C8 118.10(17) . . ?
C10 C9 C32 118.35(16) . . ?
C8 C9 C32 123.53(17) . . ?
C11 C10 C9 122.96(16) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 117.41(16) . . ?
C10 C11 C14 121.10(16) . . ?
C12 C11 C14 121.30(17) . . ?
C13 C12 C11 122.26(17) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C8 118.49(15) . . ?
C12 C13 C34 119.52(16) . . ?
C8 C13 C34 121.89(15) . . ?
C15 C14 C11 116.45(15) . . ?
C15 C14 H14A 108.2 . . ?
C11 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C11 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C20 C15 C16 117.71(16) . . ?
C20 C15 C14 121.72(15) . . ?
C16 C15 C14 120.50(16) . . ?
C15 C16 C17 122.22(16) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 118.17(16) . . ?
C16 C17 C36 122.01(16) . . ?
C18 C17 C36 119.79(15) . . ?
C19 C18 C17 121.08(16) . . ?
C19 C18 N2 120.76(15) . . ?
C17 C18 N2 118.03(15) . . ?
C20 C19 C18 118.16(16) . . ?
C20 C19 C38 118.00(15) . . ?
C18 C19 C38 123.83(16) . . ?
C15 C20 C19 122.40(16) . . ?
C15 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N2 C21 C22 128.99(18) . . ?
N2 C21 H21 115.5 . . ?
C22 C21 H21 115.5 . . ?
C27 C22 C23 121.18(19) . . ?
C27 C22 C21 115.91(19) . . ?
C23 C22 C21 122.90(19) . . ?
O2 C23 C22 121.89(17) . . ?
O2 C23 C24 120.46(19) . . ?
C22 C23 C24 117.64(19) . . ?
C25 C24 C23 118.1(2) . . ?
C25 C24 C40 122.2(2) . . ?
C23 C24 C40 119.7(2) . . ?
C24 C25 C26 123.9(2) . . ?
C24 C25 H25 118 . . ?
C26 C25 H25 118 . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C22 120.1(2) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C30B C28B C31B 107.1(8) . . ?
C30B C28B C29B 111.3(9) . . ?
C31B C28B C29B 105.5(9) . . ?
C30B C28B C2B 111.1(11) . . ?
C31B C28B C2B 107.9(11) . . ?
C29B C28B C2B 113.6(9) . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28B C31B H31D 109.5 . . ?
C28B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C28B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C2 C28 C29 109.4(7) . . ?
C2 C28 C31 115.5(7) . . ?
C29 C28 C31 106.5(5) . . ?
C2 C28 C30 110.0(7) . . ?
C29 C28 C30 109.0(6) . . ?
C31 C28 C30 106.3(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C32 C33 112.4(2) . . ?
C9 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
C9 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C34 C35 114.17(15) . . ?
C13 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C13 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C36 C37 116.53(15) . . ?
C17 C36 H36A 108.2 . . ?
C37 C36 H36A 108.2 . . ?
C17 C36 H36B 108.2 . . ?
C37 C36 H36B 108.2 . . ?
H36A C36 H36B 107.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C38 C39 113.04(16) . . ?
C19 C38 H38A 109 . . ?
C39 C38 H38A 109 . . ?
C19 C38 H38B 109 . . ?
C39 C38 H38B 109 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C40 C42 110.1(2) . . ?
C24 C40 C41 109.9(2) . . ?
C42 C40 C41 110.8(3) . . ?
C24 C40 C43 111.4(2) . . ?
C42 C40 C43 107.3(3) . . ?
C41 C40 C43 107.4(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O3 C44 C49 121.69(16) . . ?
O3 C44 C45 119.96(17) . . ?
C49 C44 C45 118.33(17) . . ?
C46 C45 C44 117.86(19) . . ?
C46 C45 C71 122.08(18) . . ?
C44 C45 C71 120.06(19) . . ?
C45 C46 C47 123.55(18) . . ?
C45 C46 H46 118.2 . . ?
C47 C46 H46 118.2 . . ?
C48 C47 C46 119.3(2) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 120.6(2) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C44 120.35(16) . . ?
C48 C49 C50 116.16(17) . . ?
C44 C49 C50 123.45(17) . . ?
N3 C50 C49 128.27(17) . . ?
N3 C50 H50 115.9 . . ?
C49 C50 H50 115.9 . . ?
C52 C51 C56 121.28(16) . . ?
C52 C51 N3 119.68(15) . . ?
C56 C51 N3 118.98(16) . . ?
C53 C52 C51 117.99(16) . . ?
C53 C52 C75 118.43(16) . . ?
C51 C52 C75 123.57(15) . . ?
C54 C53 C52 122.17(17) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C55 C54 C53 118.20(16) . . ?
C55 C54 C57 120.77(17) . . ?
C53 C54 C57 120.93(17) . . ?
C54 C55 C56 122.14(17) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C51 118.01(17) . . ?
C55 C56 C77 119.02(17) . . ?
C51 C56 C77 122.76(17) . . ?
C58 C57 C54 114.93(14) . . ?
C58 C57 H57A 108.5 . . ?
C54 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C54 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C59 C58 C63 118.15(16) . . ?
C59 C58 C57 122.12(16) . . ?
C63 C58 C57 119.61(17) . . ?
C58 C59 C60 122.27(16) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
C59 C60 C61 117.82(17) . . ?
C59 C60 C79 119.12(16) . . ?
C61 C60 C79 122.88(16) . . ?
C62 C61 C60 121.12(16) . . ?
C62 C61 N4 119.92(15) . . ?
C60 C61 N4 118.91(15) . . ?
C63 C62 C61 118.46(16) . . ?
C63 C62 C81 116.81(16) . . ?
C61 C62 C81 124.73(15) . . ?
C62 C63 C58 122.07(17) . . ?
C62 C63 H63 119 . . ?
C58 C63 H63 119 . . ?
N4 C64 C65 128.42(18) . . ?
N4 C64 H64 115.8 . . ?
C65 C64 H64 115.8 . . ?
C70 C65 C66 121.56(16) . . ?
C70 C65 C64 115.69(17) . . ?
C66 C65 C64 122.26(17) . . ?
O4 C66 C65 122.08(15) . . ?
O4 C66 C67 120.35(17) . . ?
C65 C66 C67 117.54(17) . . ?
C68 C67 C66 117.80(17) . . ?
C68 C67 C83 121.63(16) . . ?
C66 C67 C83 120.57(17) . . ?
C67 C68 C69 124.33(17) . . ?
C67 C68 H68 117.8 . . ?
C69 C68 H68 117.8 . . ?
C70 C69 C68 118.70(18) . . ?
C70 C69 H69 120.7 . . ?
C68 C69 H69 120.7 . . ?
C69 C70 C65 120.01(18) . . ?
C69 C70 H70 120 . . ?
C65 C70 H70 120 . . ?
C73 C71 C45 110.48(19) . . ?
C73 C71 C74 110.5(2) . . ?
C45 C71 C74 109.34(18) . . ?
C73 C71 C72 108.0(2) . . ?
C45 C71 C72 111.7(2) . . ?
C74 C71 C72 106.69(19) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C52 C75 C76 112.85(15) . . ?
C52 C75 H75A 109 . . ?
C76 C75 H75A 109 . . ?
C52 C75 H75B 109 . . ?
C76 C75 H75B 109 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C56 115.7(2) . . ?
C78 C77 H77A 108.4 . . ?
C56 C77 H77A 108.4 . . ?
C78 C77 H77B 108.4 . . ?
C56 C77 H77B 108.4 . . ?
H77A C77 H77B 107.4 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C60 C79 C80 114.65(17) . . ?
C60 C79 H79A 108.6 . . ?
C80 C79 H79A 108.6 . . ?
C60 C79 H79B 108.6 . . ?
C80 C79 H79B 108.6 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C62 C81 C82 113.09(16) . . ?
C62 C81 H81A 109 . . ?
C82 C81 H81A 109 . . ?
C62 C81 H81B 109 . . ?
C82 C81 H81B 109 . . ?
H81A C81 H81B 107.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 C67 110.46(15) . . ?
C84 C83 C86 109.87(18) . . ?
C67 C83 C86 109.77(16) . . ?
C84 C83 C85 108.14(16) . . ?
C67 C83 C85 111.67(17) . . ?
C86 C83 C85 106.85(16) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C7 N1 C8 115.29(16) . . ?
C7 N1 Cu1 121.25(14) . . ?
C8 N1 Cu1 123.24(11) . . ?
C21 N2 C18 113.59(15) . . ?
C21 N2 Cu2 121.56(13) . . ?
C18 N2 Cu2 124.54(12) . . ?
C50 N3 C51 114.45(15) . . ?
C50 N3 Cu1 122.12(12) . . ?
C51 N3 Cu1 122.98(11) . . ?
C64 N4 C61 114.03(16) . . ?
C64 N4 Cu2 122.45(12) . . ?
C61 N4 Cu2 123.52(12) . . ?
C1 O1 Cu1 129.69(15) . . ?
C23 O2 Cu2 130.22(13) . . ?
C44 O3 Cu1 130.09(12) . . ?
C66 O4 Cu2 129.03(12) . . ?
O1 Cu1 O3 92.11(6) . . ?
O1 Cu1 N1 94.40(7) . . ?
O3 Cu1 N1 141.15(6) . . ?
O1 Cu1 N3 137.23(7) . . ?
O3 Cu1 N3 93.98(6) . . ?
N1 Cu1 N3 106.50(6) . . ?
O2 Cu2 O4 88.25(6) . . ?
O2 Cu2 N4 150.24(7) . . ?
O4 Cu2 N4 92.59(6) . . ?
O2 Cu2 N2 93.59(6) . . ?
O4 Cu2 N2 150.94(6) . . ?
N4 Cu2 N2 99.76(6) . . ?
N5 C87 C88 179.1(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N6 C89 C90 163.3(13) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 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
O1 C1 C2B C3B -174.8(10) . . . . ?
C6 C1 C2B C3B 4.5(15) . . . . ?
O1 C1 C2B C28B 0.4(14) . . . . ?
C6 C1 C2B C28B 179.7(8) . . . . ?
C1 C2B C3B C4B 2(2) . . . . ?
C28B C2B C3B C4B -172.5(13) . . . . ?
C2B C3B C4B C5B -7(2) . . . . ?
C3B C4B C5B C6 3.6(17) . . . . ?
O1 C1 C2 C3 179.9(8) . . . . ?
C6 C1 C2 C3 1.5(13) . . . . ?
O1 C1 C2 C28 5.7(12) . . . . ?
C6 C1 C2 C28 -172.7(7) . . . . ?
C28 C2 C3 C4 173.3(11) . . . . ?
C1 C2 C3 C4 -1.4(17) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 0.2(19) . . . . ?
C4 C5 C6 C1 -0.2(14) . . . . ?
C4 C5 C6 C7 -175.1(9) . . . . ?
O1 C1 C6 C5 -179.0(6) . . . . ?
C2 C1 C6 C5 -0.8(9) . . . . ?
O1 C1 C6 C7 -4.0(4) . . . . ?
C2B C1 C6 C7 176.6(6) . . . . ?
C2 C1 C6 C7 174.3(6) . . . . ?
O1 C1 C6 C5B 171.8(7) . . . . ?
C2B C1 C6 C5B -7.6(10) . . . . ?
C4B C5B C6 C1 3.8(15) . . . . ?
C4B C5B C6 C7 -179.9(9) . . . . ?
C5 C6 C7 N1 170.3(7) . . . . ?
C1 C6 C7 N1 -4.1(4) . . . . ?
C5B C6 C7 N1 179.4(6) . . . . ?
C13 C8 C9 C10 0.2(3) . . . . ?
N1 C8 C9 C10 -178.49(16) . . . . ?
C13 C8 C9 C32 178.59(18) . . . . ?
N1 C8 C9 C32 -0.1(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C32 C9 C10 C11 -177.66(18) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C9 C10 C11 C14 174.19(17) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C14 C11 C12 C13 -175.05(16) . . . . ?
C11 C12 C13 C8 0.9(3) . . . . ?
C11 C12 C13 C34 177.50(16) . . . . ?
C9 C8 C13 C12 -1.0(2) . . . . ?
N1 C8 C13 C12 177.68(15) . . . . ?
C9 C8 C13 C34 -177.56(16) . . . . ?
N1 C8 C13 C34 1.1(2) . . . . ?
C10 C11 C14 C15 40.6(3) . . . . ?
C12 C11 C14 C15 -144.47(18) . . . . ?
C11 C14 C15 C20 51.7(3) . . . . ?
C11 C14 C15 C16 -131.32(19) . . . . ?
C20 C15 C16 C17 1.3(3) . . . . ?
C14 C15 C16 C17 -175.75(19) . . . . ?
C15 C16 C17 C18 3.2(3) . . . . ?
C15 C16 C17 C36 -178.71(19) . . . . ?
C16 C17 C18 C19 -4.8(3) . . . . ?
C36 C17 C18 C19 177.06(18) . . . . ?
C16 C17 C18 N2 171.03(17) . . . . ?
C36 C17 C18 N2 -7.1(3) . . . . ?
C17 C18 C19 C20 1.9(3) . . . . ?
N2 C18 C19 C20 -173.85(17) . . . . ?
C17 C18 C19 C38 -179.10(18) . . . . ?
N2 C18 C19 C38 5.2(3) . . . . ?
C16 C15 C20 C19 -4.5(3) . . . . ?
C14 C15 C20 C19 172.57(18) . . . . ?
C18 C19 C20 C15 2.9(3) . . . . ?
C38 C19 C20 C15 -176.18(18) . . . . ?
N2 C21 C22 C27 173.6(2) . . . . ?
N2 C21 C22 C23 -6.3(3) . . . . ?
C27 C22 C23 O2 177.8(2) . . . . ?
C21 C22 C23 O2 -2.2(3) . . . . ?
C27 C22 C23 C24 -1.3(3) . . . . ?
C21 C22 C23 C24 178.7(2) . . . . ?
O2 C23 C24 C25 -179.1(2) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
O2 C23 C24 C40 0.9(3) . . . . ?
C22 C23 C24 C40 -180.0(2) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C40 C24 C25 C26 -179.3(3) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C22 -1.0(4) . . . . ?
C23 C22 C27 C26 1.8(4) . . . . ?
C21 C22 C27 C26 -178.2(2) . . . . ?
C3B C2B C28B C30B -120.1(14) . . . . ?
C1 C2B C28B C30B 64.6(13) . . . . ?
C3B C2B C28B C31B -3.0(18) . . . . ?
C1 C2B C28B C31B -178.4(9) . . . . ?
C3B C2B C28B C29B 113.5(14) . . . . ?
C1 C2B C28B C29B -61.8(12) . . . . ?
C3 C2 C28 C29 128.4(11) . . . . ?
C1 C2 C28 C29 -57.8(12) . . . . ?
C3 C2 C28 C31 8.3(14) . . . . ?
C1 C2 C28 C31 -177.9(8) . . . . ?
C3 C2 C28 C30 -112.0(11) . . . . ?
C1 C2 C28 C30 61.8(12) . . . . ?
C10 C9 C32 C33 70.4(2) . . . . ?
C8 C9 C32 C33 -107.9(2) . . . . ?
C12 C13 C34 C35 68.8(2) . . . . ?
C8 C13 C34 C35 -114.71(19) . . . . ?
C16 C17 C36 C37 -10.8(3) . . . . ?
C18 C17 C36 C37 167.26(19) . . . . ?
C20 C19 C38 C39 66.2(2) . . . . ?
C18 C19 C38 C39 -112.9(2) . . . . ?
C25 C24 C40 C42 116.4(3) . . . . ?
C23 C24 C40 C42 -63.6(3) . . . . ?
C25 C24 C40 C41 -121.3(3) . . . . ?
C23 C24 C40 C41 58.6(3) . . . . ?
C25 C24 C40 C43 -2.5(4) . . . . ?
C23 C24 C40 C43 177.4(3) . . . . ?
O3 C44 C45 C46 -178.01(18) . . . . ?
C49 C44 C45 C46 0.5(3) . . . . ?
O3 C44 C45 C71 2.0(3) . . . . ?
C49 C44 C45 C71 -179.49(17) . . . . ?
C44 C45 C46 C47 0.0(3) . . . . ?
C71 C45 C46 C47 -180.0(2) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C46 C47 C48 C49 -0.2(3) . . . . ?
C47 C48 C49 C44 0.8(3) . . . . ?
C47 C48 C49 C50 178.47(18) . . . . ?
O3 C44 C49 C48 177.57(17) . . . . ?
C45 C44 C49 C48 -0.9(3) . . . . ?
O3 C44 C49 C50 0.1(3) . . . . ?
C45 C44 C49 C50 -178.42(17) . . . . ?
C48 C49 C50 N3 176.22(18) . . . . ?
C44 C49 C50 N3 -6.2(3) . . . . ?
C56 C51 C52 C53 3.2(3) . . . . ?
N3 C51 C52 C53 -173.91(15) . . . . ?
C56 C51 C52 C75 -178.09(17) . . . . ?
N3 C51 C52 C75 4.8(3) . . . . ?
C51 C52 C53 C54 0.6(3) . . . . ?
C75 C52 C53 C54 -178.17(16) . . . . ?
C52 C53 C54 C55 -4.3(3) . . . . ?
C52 C53 C54 C57 172.18(16) . . . . ?
C53 C54 C55 C56 4.2(3) . . . . ?
C57 C54 C55 C56 -172.21(17) . . . . ?
C54 C55 C56 C51 -0.6(3) . . . . ?
C54 C55 C56 C77 174.38(19) . . . . ?
C52 C51 C56 C55 -3.2(3) . . . . ?
N3 C51 C56 C55 173.91(16) . . . . ?
C52 C51 C56 C77 -178.0(2) . . . . ?
N3 C51 C56 C77 -0.9(3) . . . . ?
C55 C54 C57 C58 -131.20(18) . . . . ?
C53 C54 C57 C58 52.5(2) . . . . ?
C54 C57 C58 C59 -144.95(18) . . . . ?
C54 C57 C58 C63 39.0(2) . . . . ?
C63 C58 C59 C60 3.4(3) . . . . ?
C57 C58 C59 C60 -172.72(17) . . . . ?
C58 C59 C60 C61 -1.1(3) . . . . ?
C58 C59 C60 C79 174.21(17) . . . . ?
C59 C60 C61 C62 -1.7(3) . . . . ?
C79 C60 C61 C62 -176.79(17) . . . . ?
C59 C60 C61 N4 175.71(16) . . . . ?
C79 C60 C61 N4 0.6(3) . . . . ?
C60 C61 C62 C63 2.0(3) . . . . ?
N4 C61 C62 C63 -175.35(16) . . . . ?
C60 C61 C62 C81 -178.44(17) . . . . ?
N4 C61 C62 C81 4.2(3) . . . . ?
C61 C62 C63 C58 0.4(3) . . . . ?
C81 C62 C63 C58 -179.18(17) . . . . ?
C59 C58 C63 C62 -3.0(3) . . . . ?
C57 C58 C63 C62 173.17(17) . . . . ?
N4 C64 C65 C70 176.67(17) . . . . ?
N4 C64 C65 C66 -11.3(3) . . . . ?
C70 C65 C66 O4 -179.70(16) . . . . ?
C64 C65 C66 O4 8.7(3) . . . . ?
C70 C65 C66 C67 2.4(2) . . . . ?
C64 C65 C66 C67 -169.19(16) . . . . ?
O4 C66 C67 C68 179.97(16) . . . . ?
C65 C66 C67 C68 -2.1(2) . . . . ?
O4 C66 C67 C83 -0.6(2) . . . . ?
C65 C66 C67 C83 177.32(16) . . . . ?
C66 C67 C68 C69 0.1(3) . . . . ?
C83 C67 C68 C69 -179.34(17) . . . . ?
C67 C68 C69 C70 1.7(3) . . . . ?
C68 C69 C70 C65 -1.4(3) . . . . ?
C66 C65 C70 C69 -0.6(3) . . . . ?
C64 C65 C70 C69 171.50(16) . . . . ?
C46 C45 C71 C73 120.3(2) . . . . ?
C44 C45 C71 C73 -59.7(3) . . . . ?
C46 C45 C71 C74 -117.8(2) . . . . ?
C44 C45 C71 C74 62.2(3) . . . . ?
C46 C45 C71 C72 0.0(3) . . . . ?
C44 C45 C71 C72 -179.96(19) . . . . ?
C53 C52 C75 C76 67.0(2) . . . . ?
C51 C52 C75 C76 -111.69(19) . . . . ?
C55 C56 C77 C78 47.4(4) . . . . ?
C51 C56 C77 C78 -137.9(3) . . . . ?
C59 C60 C79 C80 63.9(3) . . . . ?
C61 C60 C79 C80 -121.1(2) . . . . ?
C63 C62 C81 C82 65.1(2) . . . . ?
C61 C62 C81 C82 -114.4(2) . . . . ?
C68 C67 C83 C84 -121.35(19) . . . . ?
C66 C67 C83 C84 59.2(2) . . . . ?
C68 C67 C83 C86 117.3(2) . . . . ?
C66 C67 C83 C86 -62.1(2) . . . . ?
C68 C67 C83 C85 -1.0(2) . . . . ?
C66 C67 C83 C85 179.62(16) . . . . ?
C6 C7 N1 C8 -174.8(2) . . . . ?
C6 C7 N1 Cu1 10.4(3) . . . . ?
C13 C8 N1 C7 -111.66(19) . . . . ?
C9 C8 N1 C7 67.1(2) . . . . ?
C13 C8 N1 Cu1 63.0(2) . . . . ?
C9 C8 N1 Cu1 -118.25(16) . . . . ?
C22 C21 N2 C18 179.87(19) . . . . ?
C22 C21 N2 Cu2 6.0(3) . . . . ?
C19 C18 N2 C21 63.3(2) . . . . ?
C17 C18 N2 C21 -112.53(19) . . . . ?
C19 C18 N2 Cu2 -123.00(16) . . . . ?
C17 C18 N2 Cu2 61.2(2) . . . . ?
C49 C50 N3 C51 -179.40(17) . . . . ?
C49 C50 N3 Cu1 8.1(3) . . . . ?
C52 C51 N3 C50 65.7(2) . . . . ?
C56 C51 N3 C50 -111.42(19) . . . . ?
C52 C51 N3 Cu1 -121.88(15) . . . . ?
C56 C51 N3 Cu1 61.0(2) . . . . ?
C65 C64 N4 C61 176.43(16) . . . . ?
C65 C64 N4 Cu2 -3.6(2) . . . . ?
C62 C61 N4 C64 55.0(2) . . . . ?
C60 C61 N4 C64 -122.41(18) . . . . ?
C62 C61 N4 Cu2 -124.94(15) . . . . ?
C60 C61 N4 Cu2 57.6(2) . . . . ?
C2B C1 O1 Cu1 -176.8(8) . . . . ?
C6 C1 O1 Cu1 3.9(3) . . . . ?
C2 C1 O1 Cu1 -174.5(5) . . . . ?
C22 C23 O2 Cu2 10.1(3) . . . . ?
C24 C23 O2 Cu2 -170.82(15) . . . . ?
C49 C44 O3 Cu1 2.8(3) . . . . ?
C45 C44 O3 Cu1 -178.75(13) . . . . ?
C65 C66 O4 Cu2 8.6(2) . . . . ?
C67 C66 O4 Cu2 -173.55(12) . . . . ?
C1 O1 Cu1 O3 -140.3(2) . . . . ?
C1 O1 Cu1 N1 1.4(2) . . . . ?
C1 O1 Cu1 N3 121.5(2) . . . . ?
C23 O2 Cu2 O4 -159.45(18) . . . . ?
C23 O2 Cu2 N4 108.4(2) . . . . ?
C23 O2 Cu2 N2 -8.49(19) . . . . ?


# END of CIF
_chemical_name_systematic        Cu2(L5)2
####################################################################### 
# 
# 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_CuLP
_database_code_depnum_ccdc_archive 'CCDC 2321092'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza Verez'
;Unidade de Difraccion de Raios X Edificio CACTUS Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;

_audit_creation_date             2021-06-29T15:40:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C86 H104 Cu2 N4 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C90 H110 Cu2 N6 O4'
_chemical_formula_weight         1466.91

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.7738(18)
_cell_length_b                   17.4199(10)
_cell_length_c                   23.6472(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.8010(10)
_cell_angle_gamma                90
_cell_volume                     8001.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.90
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3128

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.9227
_exptl_absorpt_correction_T_max  0.9705
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.983

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.037
_diffrn_reflns_number            160186
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             9930
_reflns_number_gt                8307
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+26.4634P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9930
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Cu1 Cu 0.83932(2) 0.61746(2) 0.75293(2) 0.01307(7) Uani 1 1 d . . . . .
O1 O 0.84848(8) 0.56914(9) 0.82578(6) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.61296(8) 0.70314(9) 0.21094(7) 0.0197(3) Uani 1 1 d . . . . .
N1 N 0.84416(9) 0.51859(10) 0.71378(7) 0.0138(4) Uani 1 1 d . . . . .
N2 N 0.71258(9) 0.67861(10) 0.31044(7) 0.0131(3) Uani 1 1 d . . . . .
N3 N 0.61176(18) 0.77729(18) 0.42841(13) 0.0564(8) Uani 1 1 d . . . . .
C1 C 0.84137(11) 0.49757(12) 0.83837(9) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.84424(11) 0.47576(13) 0.89783(9) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.83303(11) 0.40007(13) 0.90951(9) 0.0179(4) Uani 1 1 d . . . . .
H3 H 0.832719 0.386619 0.948392 0.021 Uiso 1 1 calc R U . . .
C4 C 0.82190(11) 0.34059(13) 0.86801(9) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.82284(12) 0.36109(12) 0.81209(9) 0.0174(4) Uani 1 1 d . . . . .
H5 H 0.817091 0.322413 0.783263 0.021 Uiso 1 1 calc R U . . .
C6 C 0.83215(11) 0.43828(12) 0.79611(9) 0.0145(4) Uani 1 1 d . . . . .
C7 C 0.83785(11) 0.45257(12) 0.73756(9) 0.0147(4) Uani 1 1 d . . . . .
H7 H 0.836905 0.408805 0.713456 0.018 Uiso 1 1 calc R U . . .
C8 C 0.85672(11) 0.52030(12) 0.65605(9) 0.0139(4) Uani 1 1 d . . . . .
C9 C 0.81956(11) 0.47560(12) 0.61219(9) 0.0156(4) Uani 1 1 d . . . . .
H9 H 0.783294 0.443632 0.619617 0.019 Uiso 1 1 calc R U . . .
C10 C 0.83564(11) 0.47787(13) 0.55761(9) 0.0173(4) Uani 1 1 d . . . . .
H10 H 0.810358 0.446876 0.52793 0.021 Uiso 1 1 calc R U . . .
C11 C 0.88833(11) 0.52488(13) 0.54548(9) 0.0171(4) Uani 1 1 d . . . . .
C12 C 0.92326(12) 0.57088(13) 0.58937(9) 0.0185(4) Uani 1 1 d . . . . .
H12 H 0.958528 0.604142 0.581709 0.022 Uiso 1 1 calc R U . . .
C13 C 0.90769(12) 0.56926(12) 0.64432(9) 0.0172(4) Uani 1 1 d . . . . .
H13 H 0.931849 0.601547 0.673688 0.021 Uiso 1 1 calc R U . . .
C14 C 0.90594(12) 0.52587(14) 0.48596(9) 0.0208(5) Uani 1 1 d . . . . .
H14A H 0.911998 0.472312 0.473815 0.025 Uiso 1 1 calc R U . . .
H14B H 0.950456 0.552674 0.487866 0.025 Uiso 1 1 calc R U . . .
C15 C 0.85226(11) 0.56460(13) 0.44064(9) 0.0158(4) Uani 1 1 d . . . . .
C16 C 0.84659(11) 0.54462(12) 0.38310(9) 0.0153(4) Uani 1 1 d . . . . .
H16 H 0.874092 0.504113 0.372806 0.018 Uiso 1 1 calc R U . . .
C17 C 0.80143(11) 0.58284(12) 0.34044(9) 0.0144(4) Uani 1 1 d . . . . .
H17 H 0.798495 0.568776 0.30124 0.017 Uiso 1 1 calc R U . . .
C18 C 0.76049(11) 0.64168(12) 0.35494(9) 0.0134(4) Uani 1 1 d . . . . .
C19 C 0.76485(11) 0.66158(12) 0.41263(9) 0.0153(4) Uani 1 1 d . . . . .
H19 H 0.73632 0.70106 0.422955 0.018 Uiso 1 1 calc R U . . .
C20 C 0.81083(11) 0.62369(13) 0.45488(9) 0.0165(4) Uani 1 1 d . . . . .
H20 H 0.814203 0.638125 0.494046 0.02 Uiso 1 1 calc R U . . .
C21 C 0.70478(11) 0.75263(12) 0.31505(9) 0.0146(4) Uani 1 1 d . . . . .
H21 H 0.734919 0.777318 0.345668 0.018 Uiso 1 1 calc R U . . .
C22 C 0.65590(11) 0.80082(12) 0.27916(9) 0.0138(4) Uani 1 1 d . . . . .
C23 C 0.61083(11) 0.77335(12) 0.22932(9) 0.0147(4) Uani 1 1 d . . . . .
C24 C 0.56098(11) 0.82583(12) 0.19855(9) 0.0137(4) Uani 1 1 d . . . . .
C25 C 0.55830(11) 0.89919(12) 0.22014(9) 0.0148(4) Uani 1 1 d . . . . .
H25 H 0.524281 0.933136 0.200388 0.018 Uiso 1 1 calc R U . . .
C26 C 0.60297(11) 0.92722(12) 0.26985(9) 0.0148(4) Uani 1 1 d . . . . .
C27 C 0.65170(11) 0.87773(12) 0.29757(9) 0.0145(4) Uani 1 1 d . . . . .
H27 H 0.683633 0.895369 0.330084 0.017 Uiso 1 1 calc R U . . .
C28 C 0.86188(12) 0.53628(13) 0.94564(9) 0.0180(4) Uani 1 1 d . . . . .
C29 C 0.81008(13) 0.60270(14) 0.93736(10) 0.0231(5) Uani 1 1 d . . . . .
H29A H 0.822293 0.63952 0.968959 0.035 Uiso 1 1 calc R U . . .
H29B H 0.763736 0.582646 0.937172 0.035 Uiso 1 1 calc R U . . .
H29C H 0.811115 0.628383 0.900662 0.035 Uiso 1 1 calc R U . . .
C30 C 0.86245(14) 0.50201(14) 1.00551(9) 0.0243(5) Uani 1 1 d . . . . .
H30A H 0.875841 0.54168 1.034859 0.036 Uiso 1 1 calc R U . . .
H30B H 0.8955 0.459554 1.012265 0.036 Uiso 1 1 calc R U . . .
H30C H 0.81638 0.482911 1.007643 0.036 Uiso 1 1 calc R U . . .
C31 C 0.93485(12) 0.56650(14) 0.94510(10) 0.0212(5) Uani 1 1 d . . . . .
H31A H 0.946764 0.60591 0.974876 0.032 Uiso 1 1 calc R U . . .
H31B H 0.936432 0.588772 0.907313 0.032 Uiso 1 1 calc R U . . .
H31C H 0.967844 0.524073 0.952766 0.032 Uiso 1 1 calc R U . . .
C32 C 0.80844(13) 0.25874(13) 0.88700(10) 0.0232(5) Uani 1 1 d . . . . .
C33 C 0.73815(16) 0.25691(17) 0.90584(15) 0.0417(8) Uani 1 1 d . . . . .
H33A H 0.730609 0.205944 0.921075 0.063 Uiso 1 1 calc R U . . .
H33B H 0.70169 0.268019 0.872673 0.063 Uiso 1 1 calc R U . . .
H33C H 0.737336 0.295608 0.935789 0.063 Uiso 1 1 calc R U . . .
C34 C 0.86447(16) 0.23396(16) 0.93825(12) 0.0371(7) Uani 1 1 d . . . . .
H34A H 0.855532 0.181251 0.949332 0.056 Uiso 1 1 calc R U . . .
H34B H 0.863775 0.268421 0.970888 0.056 Uiso 1 1 calc R U . . .
H34C H 0.909711 0.236462 0.927076 0.056 Uiso 1 1 calc R U . . .
C35 C 0.80826(16) 0.20066(14) 0.83865(12) 0.0340(6) Uani 1 1 d . . . . .
H35A H 0.802988 0.148766 0.853229 0.051 Uiso 1 1 calc R U . . .
H35B H 0.851791 0.204101 0.824664 0.051 Uiso 1 1 calc R U . . .
H35C H 0.769901 0.211812 0.807004 0.051 Uiso 1 1 calc R U . . .
C36 C 0.51174(12) 0.79847(12) 0.14408(10) 0.0182(5) Uani 1 1 d . . . . .
C37 C 0.46463(13) 0.73579(15) 0.16071(12) 0.0296(6) Uani 1 1 d . . . . .
H37A H 0.433937 0.717059 0.12604 0.044 Uiso 1 1 calc R U . . .
H37B H 0.43713 0.757042 0.187413 0.044 Uiso 1 1 calc R U . . .
H37C H 0.492729 0.693213 0.179291 0.044 Uiso 1 1 calc R U . . .
C38 C 0.55226(13) 0.76777(14) 0.09938(10) 0.0229(5) Uani 1 1 d . . . . .
H38A H 0.520017 0.750283 0.065177 0.034 Uiso 1 1 calc R U . . .
H38B H 0.581278 0.724727 0.115929 0.034 Uiso 1 1 calc R U . . .
H38C H 0.581333 0.808734 0.088548 0.034 Uiso 1 1 calc R U . . .
C39 C 0.46629(14) 0.86340(14) 0.11535(11) 0.0298(6) Uani 1 1 d . . . . .
H39A H 0.435448 0.843765 0.081085 0.045 Uiso 1 1 calc R U . . .
H39B H 0.495259 0.904175 0.104095 0.045 Uiso 1 1 calc R U . . .
H39C H 0.438934 0.884054 0.142384 0.045 Uiso 1 1 calc R U . . .
C40 C 0.59277(11) 1.00915(12) 0.29055(9) 0.0164(4) Uani 1 1 d . . . . .
C41 C 0.59537(13) 1.06717(13) 0.24179(10) 0.0225(5) Uani 1 1 d . . . . .
H41A H 0.587176 1.11902 0.255102 0.034 Uiso 1 1 calc R U . . .
H41B H 0.559831 1.054274 0.208384 0.034 Uiso 1 1 calc R U . . .
H41C H 0.640772 1.065092 0.230885 0.034 Uiso 1 1 calc R U . . .
C42 C 0.52194(13) 1.01340(14) 0.30862(12) 0.0272(5) Uani 1 1 d . . . . .
H42A H 0.514617 1.065326 0.322234 0.041 Uiso 1 1 calc R U . . .
H42B H 0.520382 0.976449 0.339599 0.041 Uiso 1 1 calc R U . . .
H42C H 0.485766 1.001115 0.275512 0.041 Uiso 1 1 calc R U . . .
C43 C 0.64829(13) 1.03189(13) 0.34158(10) 0.0215(5) Uani 1 1 d . . . . .
H43A H 0.639285 1.08397 0.353992 0.032 Uiso 1 1 calc R U . . .
H43B H 0.693437 1.030382 0.330181 0.032 Uiso 1 1 calc R U . . .
H43C H 0.64787 0.995953 0.373398 0.032 Uiso 1 1 calc R U . . .
C44 C 0.56521(17) 0.78501(17) 0.39229(13) 0.0383(7) Uani 1 1 d . . . . .
C45 C 0.50639(16) 0.7931(2) 0.34544(14) 0.0447(8) Uani 1 1 d . . . . .
H45A H 0.471472 0.825501 0.357961 0.067 Uiso 1 1 calc R U . . .
H45B H 0.486794 0.742315 0.334548 0.067 Uiso 1 1 calc R U . . .
H45C H 0.521279 0.816787 0.312239 0.067 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Cu1 O2 1.8829(15) 2_656 ?
Cu1 O1 1.8952(15) . ?
Cu1 N2 1.9640(17) 2_656 ?
Cu1 N1 1.9661(17) . ?
O1 C1 1.296(3) . ?
O2 C23 1.301(3) . ?
N1 C7 1.296(3) . ?
N1 C8 1.433(3) . ?
N2 C21 1.306(3) . ?
N2 C18 1.430(3) . ?
N3 C44 1.140(4) . ?
C1 C6 1.425(3) . ?
C1 C2 1.447(3) . ?
C2 C3 1.374(3) . ?
C2 C28 1.537(3) . ?
C3 C4 1.416(3) . ?
C3 H3 0.95 . ?
C4 C5 1.373(3) . ?
C4 C32 1.533(3) . ?
C5 C6 1.418(3) . ?
C5 H5 0.95 . ?
C6 C7 1.432(3) . ?
C7 H7 0.95 . ?
C8 C13 1.388(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.95 . ?
C10 C11 1.397(3) . ?
C10 H10 0.95 . ?
C11 C12 1.388(3) . ?
C11 C14 1.512(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.389(3) . ?
C15 C20 1.395(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.95 . ?
C17 C18 1.388(3) . ?
C17 H17 0.95 . ?
C18 C19 1.394(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C22 1.432(3) . ?
C21 H21 0.95 . ?
C22 C27 1.416(3) . ?
C22 C23 1.421(3) . ?
C23 C24 1.438(3) . ?
C24 C25 1.381(3) . ?
C24 C36 1.538(3) . ?
C25 C26 1.418(3) . ?
C25 H25 0.95 . ?
C26 C27 1.366(3) . ?
C26 C40 1.534(3) . ?
C27 H27 0.95 . ?
C28 C29 1.533(3) . ?
C28 C30 1.535(3) . ?
C28 C31 1.538(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C35 1.526(3) . ?
C32 C33 1.537(4) . ?
C32 C34 1.543(4) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C39 1.523(3) . ?
C36 C37 1.534(3) . ?
C36 C38 1.537(3) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C43 1.524(3) . ?
C40 C42 1.541(3) . ?
C40 C41 1.541(3) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 C45 1.455(4) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?

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
O2 Cu1 O1 89.15(7) 2_656 . ?
O2 Cu1 N2 93.56(7) 2_656 2_656 ?
O1 Cu1 N2 151.84(7) . 2_656 ?
O2 Cu1 N1 147.51(8) 2_656 . ?
O1 Cu1 N1 91.96(7) . . ?
N2 Cu1 N1 100.40(7) 2_656 . ?
C1 O1 Cu1 129.82(14) . . ?
C23 O2 Cu1 129.67(14) . 2_656 ?
C7 N1 C8 118.66(18) . . ?
C7 N1 Cu1 123.76(15) . . ?
C8 N1 Cu1 117.57(13) . . ?
C21 N2 C18 117.07(18) . . ?
C21 N2 Cu1 123.12(15) . 2_656 ?
C18 N2 Cu1 119.79(13) . 2_656 ?
O1 C1 C6 122.79(19) . . ?
O1 C1 C2 119.33(19) . . ?
C6 C1 C2 117.87(19) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 C28 122.23(19) . . ?
C1 C2 C28 119.78(19) . . ?
C2 C3 C4 125.0(2) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C32 123.9(2) . . ?
C3 C4 C32 119.4(2) . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 120.43(19) . . ?
C5 C6 C7 117.40(19) . . ?
C1 C6 C7 121.95(19) . . ?
N1 C7 C6 127.2(2) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
C13 C8 C9 119.8(2) . . ?
C13 C8 N1 117.74(19) . . ?
C9 C8 N1 122.48(19) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 C14 121.4(2) . . ?
C10 C11 C14 120.6(2) . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 119.7(2) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C11 C14 C15 114.19(18) . . ?
C11 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C11 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 118.56(19) . . ?
C16 C15 C14 119.9(2) . . ?
C20 C15 C14 121.46(19) . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.06(19) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C19 119.54(19) . . ?
C17 C18 N2 119.14(18) . . ?
C19 C18 N2 121.27(19) . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
N2 C21 C22 127.3(2) . . ?
N2 C21 H21 116.3 . . ?
C22 C21 H21 116.3 . . ?
C27 C22 C23 120.65(19) . . ?
C27 C22 C21 116.38(19) . . ?
C23 C22 C21 122.88(19) . . ?
O2 C23 C22 122.62(19) . . ?
O2 C23 C24 119.38(19) . . ?
C22 C23 C24 118.01(19) . . ?
C25 C24 C23 118.12(19) . . ?
C25 C24 C36 122.30(19) . . ?
C23 C24 C36 119.56(18) . . ?
C24 C25 C26 124.3(2) . . ?
C24 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C27 C26 C25 117.02(19) . . ?
C27 C26 C40 123.87(19) . . ?
C25 C26 C40 119.08(19) . . ?
C26 C27 C22 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
C29 C28 C30 107.49(19) . . ?
C29 C28 C2 111.68(18) . . ?
C30 C28 C2 111.91(19) . . ?
C29 C28 C31 110.23(19) . . ?
C30 C28 C31 107.22(18) . . ?
C2 C28 C31 108.21(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C4 111.92(19) . . ?
C35 C32 C33 109.2(2) . . ?
C4 C32 C33 108.7(2) . . ?
C35 C32 C34 107.7(2) . . ?
C4 C32 C34 110.6(2) . . ?
C33 C32 C34 108.8(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C36 C37 107.9(2) . . ?
C39 C36 C38 106.96(19) . . ?
C37 C36 C38 110.4(2) . . ?
C39 C36 C24 111.81(18) . . ?
C37 C36 C24 109.00(19) . . ?
C38 C36 C24 110.73(18) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C40 C26 112.10(18) . . ?
C43 C40 C42 108.99(19) . . ?
C26 C40 C42 108.28(18) . . ?
C43 C40 C41 107.57(19) . . ?
C26 C40 C41 110.27(18) . . ?
C42 C40 C41 109.60(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 C45 178.5(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
O2 Cu1 O1 C1 -163.04(19) 2_656 . . . ?
N2 Cu1 O1 C1 101.0(2) 2_656 . . . ?
N1 Cu1 O1 C1 -15.52(19) . . . . ?
Cu1 O1 C1 C6 7.6(3) . . . . ?
Cu1 O1 C1 C2 -173.75(15) . . . . ?
O1 C1 C2 C3 176.7(2) . . . . ?
C6 C1 C2 C3 -4.5(3) . . . . ?
O1 C1 C2 C28 -5.3(3) . . . . ?
C6 C1 C2 C28 173.42(19) . . . . ?
C1 C2 C3 C4 3.1(3) . . . . ?
C28 C2 C3 C4 -174.8(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C32 -178.7(2) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C32 C4 C5 C6 176.8(2) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C7 175.1(2) . . . . ?
O1 C1 C6 C5 -178.4(2) . . . . ?
C2 C1 C6 C5 3.0(3) . . . . ?
O1 C1 C6 C7 7.2(3) . . . . ?
C2 C1 C6 C7 -171.5(2) . . . . ?
C8 N1 C7 C6 173.2(2) . . . . ?
Cu1 N1 C7 C6 -5.5(3) . . . . ?
C5 C6 C7 N1 177.5(2) . . . . ?
C1 C6 C7 N1 -7.9(4) . . . . ?
C7 N1 C8 C13 -134.2(2) . . . . ?
Cu1 N1 C8 C13 44.6(2) . . . . ?
C7 N1 C8 C9 46.4(3) . . . . ?
Cu1 N1 C8 C9 -134.82(18) . . . . ?
C13 C8 C9 C10 2.7(3) . . . . ?
N1 C8 C9 C10 -177.87(19) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C9 C10 C11 C14 179.1(2) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C14 C11 C12 C13 -179.2(2) . . . . ?
C9 C8 C13 C12 -2.7(3) . . . . ?
N1 C8 C13 C12 177.80(19) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
C12 C11 C14 C15 -108.1(2) . . . . ?
C10 C11 C14 C15 71.2(3) . . . . ?
C11 C14 C15 C16 -154.7(2) . . . . ?
C11 C14 C15 C20 29.4(3) . . . . ?
C20 C15 C16 C17 0.7(3) . . . . ?
C14 C15 C16 C17 -175.4(2) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 C17 C18 N2 -177.90(19) . . . . ?
C21 N2 C18 C17 -141.8(2) . . . . ?
Cu1 N2 C18 C17 39.5(2) 2_656 . . . ?
C21 N2 C18 C19 40.7(3) . . . . ?
Cu1 N2 C18 C19 -137.97(17) 2_656 . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
N2 C18 C19 C20 178.7(2) . . . . ?
C18 C19 C20 C15 -1.2(3) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C14 C15 C20 C19 176.2(2) . . . . ?
C18 N2 C21 C22 -173.9(2) . . . . ?
Cu1 N2 C21 C22 4.7(3) 2_656 . . . ?
N2 C21 C22 C27 172.0(2) . . . . ?
N2 C21 C22 C23 -4.6(4) . . . . ?
Cu1 O2 C23 C22 11.0(3) 2_656 . . . ?
Cu1 O2 C23 C24 -168.80(15) 2_656 . . . ?
C27 C22 C23 O2 -180.0(2) . . . . ?
C21 C22 C23 O2 -3.5(3) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 176.2(2) . . . . ?
O2 C23 C24 C25 177.8(2) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
O2 C23 C24 C36 -0.8(3) . . . . ?
C22 C23 C24 C36 179.43(19) . . . . ?
C23 C24 C25 C26 2.0(3) . . . . ?
C36 C24 C25 C26 -179.4(2) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C24 C25 C26 C40 -177.8(2) . . . . ?
C25 C26 C27 C22 -2.6(3) . . . . ?
C40 C26 C27 C22 175.3(2) . . . . ?
C23 C22 C27 C26 2.6(3) . . . . ?
C21 C22 C27 C26 -174.1(2) . . . . ?
C3 C2 C28 C29 -122.6(2) . . . . ?
C1 C2 C28 C29 59.5(3) . . . . ?
C3 C2 C28 C30 -2.1(3) . . . . ?
C1 C2 C28 C30 -179.9(2) . . . . ?
C3 C2 C28 C31 115.9(2) . . . . ?
C1 C2 C28 C31 -62.0(3) . . . . ?
C5 C4 C32 C35 9.6(3) . . . . ?
C3 C4 C32 C35 -171.5(2) . . . . ?
C5 C4 C32 C33 -111.0(3) . . . . ?
C3 C4 C32 C33 67.8(3) . . . . ?
C5 C4 C32 C34 129.7(3) . . . . ?
C3 C4 C32 C34 -51.5(3) . . . . ?
C25 C24 C36 C39 5.4(3) . . . . ?
C23 C24 C36 C39 -176.1(2) . . . . ?
C25 C24 C36 C37 -113.8(2) . . . . ?
C23 C24 C36 C37 64.7(3) . . . . ?
C25 C24 C36 C38 124.5(2) . . . . ?
C23 C24 C36 C38 -56.9(3) . . . . ?
C27 C26 C40 C43 6.4(3) . . . . ?
C25 C26 C40 C43 -175.71(19) . . . . ?
C27 C26 C40 C42 -113.8(2) . . . . ?
C25 C26 C40 C42 64.0(3) . . . . ?
C27 C26 C40 C41 126.2(2) . . . . ?
C25 C26 C40 C41 -55.9(3) . . . . ?


# END of CIF
_chemical_name_systematic        Cu2(L3)2
####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2321094'
loop_
_audit_author_name
_audit_author_address
'Guillermo Zaragoza Verez'
;Unidade de Difraccion de Raios X Edificio CACTUS Universidade de Santiago de Compostela
Spain
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;

_audit_creation_date             2021-02-22T15:46:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C86 H104 N4 O4 Zn2, 2(C2 H3 N)'
_chemical_formula_sum            'C90 H110 N6 O4 Zn2'
_chemical_formula_weight         1470.63

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.3465(6)
_cell_length_b                   19.9440(7)
_cell_length_c                   25.4842(10)
_cell_angle_alpha                98.5050(10)
_cell_angle_beta                 93.3200(10)
_cell_angle_gamma                97.5040(10)
_cell_volume                     8121.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9707
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      26.00
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.9170
_exptl_absorpt_correction_T_max  0.9705
_shelx_estimated_absorpt_T_min   0.95
_shelx_estimated_absorpt_T_max   0.981

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_number            342113
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             33158
_reflns_number_gt                25098
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+13.4626P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         33158
_refine_ls_number_parameters     1953
_refine_ls_number_restraints     4
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
N3 N 0.3997(2) -0.08267(19) 0.87016(16) 0.0644(10) Uani 1 1 d . . . . .
C44 C 0.3583(3) -0.1160(2) 0.89547(17) 0.0538(10) Uani 1 1 d . . . . .
C45 C 0.3063(3) -0.1611(3) 0.92512(19) 0.0755(14) Uani 1 1 d . . . . .
H45A H 0.263416 -0.136506 0.941055 0.113 Uiso 1 1 calc R U . . .
H45B H 0.340787 -0.174912 0.953264 0.113 Uiso 1 1 calc R U . . .
H45C H 0.280059 -0.20193 0.900731 0.113 Uiso 1 1 calc R U . . .
N4 N 0.5178(3) 0.1489(2) 0.77019(16) 0.0848(14) Uani 1 1 d . . . . .
C46 C 0.4822(3) 0.1147(2) 0.79689(17) 0.0623(12) Uani 1 1 d . . . . .
C47 C 0.4373(3) 0.0717(2) 0.83033(17) 0.0580(11) Uani 1 1 d . . . . .
H47A H 0.3989 0.097688 0.850138 0.087 Uiso 1 1 calc R U . . .
H47B H 0.476629 0.057294 0.855407 0.087 Uiso 1 1 calc R U . . .
H47C H 0.406053 0.03123 0.807924 0.087 Uiso 1 1 calc R U . . .
N5 N 0.5220(4) 0.5425(4) 0.6703(3) 0.152(3) Uani 1 1 d . . . . .
C48 C 0.5313(4) 0.5989(4) 0.6686(2) 0.0839(16) Uani 1 1 d . . . . .
C49 C 0.5428(4) 0.6717(3) 0.6662(2) 0.0935(18) Uani 1 1 d . . . . .
H49A H 0.602149 0.688728 0.668359 0.14 Uiso 1 1 calc R U . . .
H49B H 0.517609 0.695957 0.69599 0.14 Uiso 1 1 calc R U . . .
H49C H 0.516561 0.679698 0.632531 0.14 Uiso 1 1 calc R U . . .
N6 N 0.2879(2) 0.4508(2) 0.44957(14) 0.0639(10) Uani 1 1 d . . . . .
C50 C 0.2814(2) 0.5065(3) 0.46387(17) 0.0534(10) Uani 1 1 d . . . . .
C51 C 0.2703(3) 0.5768(2) 0.4833(3) 0.095(2) Uani 1 1 d . . . . .
H51A H 0.277256 0.604159 0.454502 0.143 Uiso 1 1 calc R U . . .
H51B H 0.311591 0.595882 0.512951 0.143 Uiso 1 1 calc R U . . .
H51C H 0.214653 0.577736 0.495478 0.143 Uiso 1 1 calc R U . . .
Zn1_1 Zn 0.12014(2) 1.29209(2) 0.69549(2) 0.02523(8) Uani 1 1 d . . . . .
O1_1 O 0.05732(13) 1.35338(11) 0.66433(8) 0.0333(5) Uani 1 1 d . . . . .
C1_1 C 0.07235(19) 1.38341(16) 0.62308(12) 0.0291(7) Uani 1 1 d . . . . .
C2_1 C 0.02157(19) 1.43207(17) 0.60881(12) 0.0319(7) Uani 1 1 d . . . . .
C3_1 C 0.0371(2) 1.46012(17) 0.56327(13) 0.0354(7) Uani 1 1 d . . . . .
H3_1 H 0.003155 1.492133 0.553423 0.043 Uiso 1 1 calc R U . . .
C4_1 C 0.1003(2) 1.44373(17) 0.53094(13) 0.0350(7) Uani 1 1 d . . . . .
H4_1 H 0.107906 1.463488 0.499558 0.042 Uiso 1 1 calc R U . . .
C5_1 C 0.15055(19) 1.39920(16) 0.54507(12) 0.0303(7) Uani 1 1 d . . . . .
H5_1 H 0.194286 1.388587 0.523715 0.036 Uiso 1 1 calc R U . . .
C6_1 C 0.13872(18) 1.36840(15) 0.59111(11) 0.0258(6) Uani 1 1 d . . . . .
C7_1 C 0.19786(18) 1.32474(14) 0.60253(11) 0.0253(6) Uani 1 1 d . . . . .
H7_1 H 0.238689 1.320189 0.577676 0.03 Uiso 1 1 calc R U . . .
N1_1 N 0.20445(15) 1.29022(12) 0.64176(9) 0.0260(5) Uani 1 1 d . . . . .
C8_1 C 0.27239(18) 1.25086(14) 0.64040(11) 0.0246(6) Uani 1 1 d . . . . .
C9_1 C 0.26946(18) 1.19172(15) 0.60167(11) 0.0269(6) Uani 1 1 d . . . . .
C10_1 C 0.33724(19) 1.15638(15) 0.60089(12) 0.0289(7) Uani 1 1 d . . . . .
H10_1 H 0.336348 1.117178 0.57456 0.035 Uiso 1 1 calc R U . . .
C11_1 C 0.40621(19) 1.17583(15) 0.63689(12) 0.0283(7) Uani 1 1 d . . . . .
C12_1 C 0.40592(19) 1.23288(14) 0.67535(12) 0.0270(6) Uani 1 1 d . . . . .
H12_1 H 0.452114 1.246359 0.70082 0.032 Uiso 1 1 calc R U . . .
C13_1 C 0.34009(18) 1.27119(14) 0.67795(11) 0.0248(6) Uani 1 1 d . . . . .
C14_1 C 0.47919(19) 1.13594(15) 0.63458(13) 0.0311(7) Uani 1 1 d . . . . .
H14A_1 H 0.520528 1.156689 0.664401 0.037 Uiso 1 1 calc R U . . .
H14B_1 H 0.50547 1.140551 0.601016 0.037 Uiso 1 1 calc R U . . .
C15_1 C 0.45705(19) 1.06028(15) 0.63752(12) 0.0278(6) Uani 1 1 d . . . . .
C16_1 C 0.49811(18) 1.01174(15) 0.60953(12) 0.0273(6) Uani 1 1 d . . . . .
H16_1 H 0.539207 1.026321 0.587179 0.033 Uiso 1 1 calc R U . . .
C17_1 C 0.48120(18) 0.94179(15) 0.61299(12) 0.0265(6) Uani 1 1 d . . . . .
C18_1 C 0.42082(18) 0.92129(15) 0.64619(11) 0.0265(6) Uani 1 1 d . . . . .
C19_1 C 0.37748(19) 0.96898(15) 0.67514(12) 0.0291(7) Uani 1 1 d . . . . .
N2_1 N 0.39932(15) 0.84913(12) 0.64964(10) 0.0273(5) Uani 1 1 d . . . . .
C20_1 C 0.39721(19) 1.03759(16) 0.67003(12) 0.0301(7) Uani 1 1 d . . . . .
H20_1 H 0.368621 1.070327 0.689537 0.036 Uiso 1 1 calc R U . . .
C21_1 C 0.40914(19) 0.83300(16) 0.69678(13) 0.0308(7) Uani 1 1 d . . . . .
H21_1 H 0.439871 0.867575 0.72277 0.037 Uiso 1 1 calc R U . . .
C22_1 C 0.3800(2) 0.76986(16) 0.71535(12) 0.0317(7) Uani 1 1 d . . . . .
C23_1 C 0.3312(2) 0.71214(16) 0.68371(13) 0.0329(7) Uani 1 1 d . . . . .
O2_1 O 0.31154(15) 0.71056(12) 0.63349(9) 0.0426(6) Uani 1 1 d . . . . .
C24_1 C 0.3032(2) 0.65398(17) 0.70880(14) 0.0391(8) Uani 1 1 d . . . . .
C25_1 C 0.3233(3) 0.65814(19) 0.76231(16) 0.0500(10) Uani 1 1 d . . . . .
H25_1 H 0.304751 0.61998 0.778999 0.06 Uiso 1 1 calc R U . . .
C26_1 C 0.3695(3) 0.7154(2) 0.79346(16) 0.0577(11) Uani 1 1 d . . . . .
H26_1 H 0.380639 0.716312 0.830573 0.069 Uiso 1 1 calc R U . . .
C27_1 C 0.3985(2) 0.77035(18) 0.77007(14) 0.0440(9) Uani 1 1 d . . . . .
H27_1 H 0.431391 0.80904 0.790848 0.053 Uiso 1 1 calc R U . . .
C28_1 C -0.0482(2) 1.4520(2) 0.64333(15) 0.0471(10) Uani 1 1 d . . . . .
C29_1 C -0.0137(3) 1.4808(2) 0.70057(15) 0.0600(12) Uani 1 1 d . . . . .
H29A_1 H -0.059179 1.492646 0.722009 0.09 Uiso 1 1 calc R U . . .
H29B_1 H 0.026378 1.521889 0.700659 0.09 Uiso 1 1 calc R U . . .
H29C_1 H 0.013586 1.446287 0.715669 0.09 Uiso 1 1 calc R U . . .
C30_1 C -0.0922(3) 1.5070(2) 0.62224(17) 0.0613(12) Uani 1 1 d . . . . .
H30A_1 H -0.136011 1.518398 0.645228 0.092 Uiso 1 1 calc R U . . .
H30B_1 H -0.116525 1.489587 0.585942 0.092 Uiso 1 1 calc R U . . .
H30C_1 H -0.052213 1.548046 0.622031 0.092 Uiso 1 1 calc R U . . .
C31_1 C -0.1128(2) 1.3881(2) 0.64291(19) 0.0646(13) Uani 1 1 d . . . . .
H31A_1 H -0.155968 1.399888 0.666389 0.097 Uiso 1 1 calc R U . . .
H31B_1 H -0.085724 1.351803 0.655492 0.097 Uiso 1 1 calc R U . . .
H31C_1 H -0.137871 1.372154 0.606596 0.097 Uiso 1 1 calc R U . . .
C32_1 C 0.1946(2) 1.16457(16) 0.56303(12) 0.0332(7) Uani 1 1 d . . . . .
H32A_1 H 0.147188 1.187166 0.575323 0.04 Uiso 1 1 calc R U . . .
H32B_1 H 0.180248 1.114886 0.563473 0.04 Uiso 1 1 calc R U . . .
C33_1 C 0.2072(2) 1.1758(2) 0.50604(13) 0.0462(9) Uani 1 1 d . . . . .
H33A_1 H 0.156565 1.156864 0.483304 0.069 Uiso 1 1 calc R U . . .
H33B_1 H 0.253221 1.152691 0.493172 0.069 Uiso 1 1 calc R U . . .
H33C_1 H 0.219782 1.224923 0.50497 0.069 Uiso 1 1 calc R U . . .
C34_1 C 0.3443(2) 1.33417(15) 0.71951(12) 0.0294(7) Uani 1 1 d . . . . .
H34A_1 H 0.377789 1.327847 0.751569 0.035 Uiso 1 1 calc R U . . .
H34B_1 H 0.28772 1.339376 0.729827 0.035 Uiso 1 1 calc R U . . .
C35_1 C 0.3817(3) 1.39909(17) 0.70031(14) 0.0497(10) Uani 1 1 d . . . . .
H35A_1 H 0.379968 1.438557 0.727941 0.075 Uiso 1 1 calc R U . . .
H35B_1 H 0.349965 1.404823 0.66784 0.075 Uiso 1 1 calc R U . . .
H35C_1 H 0.439251 1.395785 0.692756 0.075 Uiso 1 1 calc R U . . .
C36_1 C 0.53006(19) 0.89278(16) 0.58163(12) 0.0304(7) Uani 1 1 d . . . . .
H36A_1 H 0.516869 0.846938 0.592068 0.037 Uiso 1 1 calc R U . . .
H36B_1 H 0.58985 0.908367 0.590935 0.037 Uiso 1 1 calc R U . . .
C37_1 C 0.5124(2) 0.88676(17) 0.52148(13) 0.0352(7) Uani 1 1 d . . . . .
H37A_1 H 0.545913 0.85454 0.503343 0.053 Uiso 1 1 calc R U . . .
H37B_1 H 0.526328 0.93178 0.510711 0.053 Uiso 1 1 calc R U . . .
H37C_1 H 0.453574 0.870082 0.511805 0.053 Uiso 1 1 calc R U . . .
C38_1 C 0.3083(2) 0.94941(16) 0.71037(13) 0.0329(7) Uani 1 1 d . . . . .
H38A_1 H 0.329658 0.922906 0.736756 0.04 Uiso 1 1 calc R U . . .
H38B_1 H 0.292587 0.991778 0.73019 0.04 Uiso 1 1 calc R U . . .
C39_1 C 0.2316(2) 0.90754(19) 0.67970(14) 0.0408(8) Uani 1 1 d . . . . .
H39A_1 H 0.187614 0.901668 0.703841 0.061 Uiso 1 1 calc R U . . .
H39B_1 H 0.244652 0.862544 0.664274 0.061 Uiso 1 1 calc R U . . .
H39C_1 H 0.213073 0.931335 0.65116 0.061 Uiso 1 1 calc R U . . .
C40_1 C 0.2525(3) 0.58968(18) 0.67607(16) 0.0514(10) Uani 1 1 d . . . . .
C41_1 C 0.1726(3) 0.6062(2) 0.6516(2) 0.0740(15) Uani 1 1 d . . . . .
H41A_1 H 0.140559 0.564198 0.631776 0.111 Uiso 1 1 calc R U . . .
H41B_1 H 0.185006 0.639341 0.627379 0.111 Uiso 1 1 calc R U . . .
H41C_1 H 0.140368 0.625705 0.679821 0.111 Uiso 1 1 calc R U . . .
C42_1 C 0.3051(4) 0.5583(2) 0.6331(2) 0.0874(19) Uani 1 1 d . . . . .
H42A_1 H 0.275011 0.51476 0.6145 0.131 Uiso 1 1 calc R U . . .
H42B_1 H 0.35764 0.550261 0.649938 0.131 Uiso 1 1 calc R U . . .
H42C_1 H 0.316186 0.589929 0.607532 0.131 Uiso 1 1 calc R U . . .
C43_1 C 0.2287(3) 0.5342(2) 0.71063(19) 0.0639(12) Uani 1 1 d . . . . .
H43A_1 H 0.200005 0.492801 0.688003 0.096 Uiso 1 1 calc R U . . .
H43B_1 H 0.192024 0.550956 0.737175 0.096 Uiso 1 1 calc R U . . .
H43C_1 H 0.278784 0.523497 0.728717 0.096 Uiso 1 1 calc R U . . .
Zn1_2 Zn 0.34786(2) 0.77699(2) 0.58969(2) 0.02818(8) Uani 1 1 d . . . . .
O1_2 O 0.14266(13) 1.33068(10) 0.76931(8) 0.0304(5) Uani 1 1 d . . . . .
C1_2 C 0.1000(2) 1.31423(15) 0.80837(12) 0.0291(7) Uani 1 1 d . . . . .
C2_2 C 0.1069(2) 1.36030(16) 0.85772(12) 0.0337(7) Uani 1 1 d . . . . .
C3_2 C 0.0648(3) 1.33948(19) 0.89943(14) 0.0473(9) Uani 1 1 d . . . . .
H3_2 H 0.069992 1.369748 0.932313 0.057 Uiso 1 1 calc R U . . .
C4_2 C 0.0150(3) 1.2762(2) 0.89557(16) 0.0635(13) Uani 1 1 d . . . . .
H4_2 H -0.011675 1.263315 0.92546 0.076 Uiso 1 1 calc R U . . .
C5_2 C 0.0055(3) 1.23359(19) 0.84859(15) 0.0561(11) Uani 1 1 d . . . . .
H5_2 H -0.02972 1.191104 0.845422 0.067 Uiso 1 1 calc R U . . .
C6_2 C 0.0465(2) 1.25056(16) 0.80391(13) 0.0373(8) Uani 1 1 d . . . . .
C7_2 C 0.0326(2) 1.20009(16) 0.75687(13) 0.0354(8) Uani 1 1 d . . . . .
H7_2 H -0.000757 1.158486 0.760341 0.043 Uiso 1 1 calc R U . . .
N1_2 N 0.05918(16) 1.20330(12) 0.71025(10) 0.0283(6) Uani 1 1 d . . . . .
C8_2 C 0.04415(19) 1.13992(15) 0.67319(12) 0.0286(7) Uani 1 1 d . . . . .
C9_2 C -0.0076(2) 1.13460(16) 0.62681(14) 0.0350(7) Uani 1 1 d . . . . .
C10_2 C -0.02174(19) 1.07184(16) 0.59272(13) 0.0333(7) Uani 1 1 d . . . . .
H10_2 H -0.056953 1.067539 0.561064 0.04 Uiso 1 1 calc R U . . .
C11_2 C 0.01402(18) 1.01588(15) 0.60370(12) 0.0288(7) Uani 1 1 d . . . . .
C12_2 C 0.06670(19) 1.02356(15) 0.64926(12) 0.0285(7) Uani 1 1 d . . . . .
H12_2 H 0.092193 0.985486 0.656714 0.034 Uiso 1 1 calc R U . . .
C13_2 C 0.08398(18) 1.08465(15) 0.68466(12) 0.0270(6) Uani 1 1 d . . . . .
C14_2 C -0.00586(19) 0.94719(15) 0.56767(13) 0.0318(7) Uani 1 1 d . . . . .
H14A_2 H -0.049275 0.918339 0.583033 0.038 Uiso 1 1 calc R U . . .
H14B_2 H -0.028978 0.95473 0.532593 0.038 Uiso 1 1 calc R U . . .
C15_2 C 0.06706(18) 0.90850(15) 0.55928(12) 0.0288(7) Uani 1 1 d . . . . .
C16_2 C 0.0622(2) 0.84048(17) 0.56482(17) 0.0462(9) Uani 1 1 d . . . . .
H16_2 H 0.011782 0.817748 0.574437 0.055 Uiso 1 1 calc R U . . .
C17_2 C 0.1286(2) 0.80379(17) 0.55681(17) 0.0472(10) Uani 1 1 d . . . . .
C18_2 C 0.20159(19) 0.83765(15) 0.54258(12) 0.0295(7) Uani 1 1 d . . . . .
C19_2 C 0.21032(19) 0.90716(15) 0.53849(12) 0.0286(7) Uani 1 1 d . . . . .
N2_2 N 0.27122(16) 0.80015(13) 0.53323(10) 0.0300(6) Uani 1 1 d . . . . .
C20_2 C 0.14173(19) 0.94086(15) 0.54626(12) 0.0290(7) Uani 1 1 d . . . . .
H20_2 H 0.146193 0.987859 0.542513 0.035 Uiso 1 1 calc R U . . .
C21_2 C 0.2839(2) 0.78219(16) 0.48355(13) 0.0324(7) Uani 1 1 d . . . . .
H21_2 H 0.245506 0.794935 0.458737 0.039 Uiso 1 1 calc R U . . .
C22_2 C 0.34614(19) 0.74653(16) 0.46037(12) 0.0308(7) Uani 1 1 d . . . . .
C23_2 C 0.41003(19) 0.72152(14) 0.48959(12) 0.0273(6) Uani 1 1 d . . . . .
O2_2 O 0.41769(13) 0.73225(10) 0.54162(8) 0.0285(5) Uani 1 1 d . . . . .
C24_2 C 0.46595(19) 0.68304(15) 0.46042(12) 0.0291(7) Uani 1 1 d . . . . .
C25_2 C 0.4567(2) 0.67409(17) 0.40579(13) 0.0363(8) Uani 1 1 d . . . . .
H25_2 H 0.493833 0.648997 0.386514 0.044 Uiso 1 1 calc R U . . .
C26_2 C 0.3957(2) 0.69973(18) 0.37689(14) 0.0413(8) Uani 1 1 d . . . . .
H26_2 H 0.392245 0.692635 0.33909 0.05 Uiso 1 1 calc R U . . .
C27_2 C 0.3413(2) 0.73520(17) 0.40420(13) 0.0380(8) Uani 1 1 d . . . . .
H27_2 H 0.299364 0.752588 0.385005 0.046 Uiso 1 1 calc R U . . .
C28_2 C 0.1573(2) 1.43176(18) 0.86238(14) 0.0419(8) Uani 1 1 d . . . . .
C29_2 C 0.2483(2) 1.4256(2) 0.85530(17) 0.0632(12) Uani 1 1 d . . . . .
H29A_2 H 0.280027 1.471447 0.858579 0.095 Uiso 1 1 calc R U . . .
H29B_2 H 0.253445 1.399953 0.820039 0.095 Uiso 1 1 calc R U . . .
H29C_2 H 0.269829 1.401462 0.882754 0.095 Uiso 1 1 calc R U . . .
C30_2 C 0.1527(3) 1.4750(2) 0.91683(16) 0.0612(12) Uani 1 1 d . . . . .
H30A_2 H 0.187299 1.519441 0.918746 0.092 Uiso 1 1 calc R U . . .
H30B_2 H 0.172591 1.451147 0.944951 0.092 Uiso 1 1 calc R U . . .
H30C_2 H 0.095216 1.482124 0.921605 0.092 Uiso 1 1 calc R U . . .
C31_2 C 0.1222(3) 1.47025(18) 0.82064(16) 0.0530(10) Uani 1 1 d . . . . .
H31A_2 H 0.151282 1.51722 0.825682 0.079 Uiso 1 1 calc R U . . .
H31B_2 H 0.063097 1.471247 0.824498 0.079 Uiso 1 1 calc R U . . .
H31C_2 H 0.12987 1.446977 0.784979 0.079 Uiso 1 1 calc R U . . .
C32_2 C -0.0510(2) 1.19384(19) 0.61354(17) 0.0529(11) Uani 1 1 d . . . . .
H32A_2 H -0.011604 1.236609 0.623382 0.063 Uiso 0.629(8) 1 calc R U P A 1
H32B_2 H -0.063628 1.187172 0.574499 0.063 Uiso 0.629(8) 1 calc R U P A 1
H32C_2 H -0.111262 1.180022 0.61448 0.063 Uiso 0.371(8) 1 calc R U P A 2
H32D_2 H -0.034327 1.232983 0.642528 0.063 Uiso 0.371(8) 1 calc R U P A 2
C33_2 C -0.1250(3) 1.2033(3) 0.6380(3) 0.0454(17) Uani 0.629(8) 1 d . . P A 1
H33A_2 H -0.113903 1.210146 0.676738 0.054 Uiso 0.629(8) 1 calc R U P A 1
H33B_2 H -0.166385 1.162816 0.62666 0.054 Uiso 0.629(8) 1 calc R U P A 1
H33C_2 H -0.14589 1.243665 0.627458 0.054 Uiso 0.629(8) 1 calc R U P A 1
C33B_2 C -0.0397(6) 1.2151(5) 0.5705(3) 0.038(3) Uani 0.371(8) 1 d . . P A 2
H33D_2 H 0.018685 1.233809 0.569988 0.046 Uiso 0.371(8) 1 calc R U P A 2
H33E_2 H -0.074181 1.251105 0.566701 0.046 Uiso 0.371(8) 1 calc R U P A 2
H33F_2 H -0.054836 1.177236 0.540941 0.046 Uiso 0.371(8) 1 calc R U P A 2
C34_2 C 0.14438(19) 1.08975(15) 0.73253(12) 0.0290(7) Uani 1 1 d . . . . .
H34A_2 H 0.157985 1.043434 0.73541 0.035 Uiso 1 1 calc R U . . .
H34B_2 H 0.117146 1.105761 0.764846 0.035 Uiso 1 1 calc R U . . .
C35_2 C 0.2253(2) 1.13802(17) 0.73131(13) 0.0354(7) Uani 1 1 d . . . . .
H35A_2 H 0.264801 1.132437 0.76021 0.053 Uiso 1 1 calc R U . . .
H35B_2 H 0.213945 1.185506 0.735852 0.053 Uiso 1 1 calc R U . . .
H35C_2 H 0.248709 1.126932 0.697076 0.053 Uiso 1 1 calc R U . . .
C36_2 C 0.2909(2) 0.94772(18) 0.52880(15) 0.0403(8) Uani 1 1 d . . . . .
H36A_2 H 0.302955 0.988749 0.556579 0.048 Uiso 1 1 calc R U . . .
H36B_2 H 0.335794 0.919499 0.532441 0.048 Uiso 1 1 calc R U . . .
C37_2 C 0.2914(3) 0.9700(3) 0.47567(17) 0.0631(12) Uani 1 1 d . . . . .
H37A_2 H 0.34522 0.996363 0.472291 0.095 Uiso 1 1 calc R U . . .
H37B_2 H 0.247687 0.998644 0.471854 0.095 Uiso 1 1 calc R U . . .
H37C_2 H 0.281482 0.929668 0.447826 0.095 Uiso 1 1 calc R U . . .
C38B_2 C 0.1162(8) 0.7269(6) 0.5496(5) 0.052(3) Uani 0.504(7) 1 d . . P B 2
H38C_2 H 0.170053 0.713594 0.560764 0.063 Uiso 0.504(7) 1 calc R U P B 2
H38D_2 H 0.077363 0.713853 0.575906 0.063 Uiso 0.504(7) 1 calc R U P B 2
C39B_2 C 0.0890(9) 0.6856(5) 0.5026(5) 0.087(3) Uani 0.504(7) 1 d . . P B 2
H39D_2 H 0.032393 0.692493 0.492196 0.104 Uiso 0.504(7) 1 calc R U P B 2
H39E_2 H 0.089542 0.637601 0.506962 0.104 Uiso 0.504(7) 1 calc R U P B 2
H39F_2 H 0.125316 0.696837 0.474988 0.104 Uiso 0.504(7) 1 calc R U P B 2
C38_2 C 0.1230(8) 0.7318(6) 0.5783(5) 0.052(3) Uani 0.496(7) 1 d . . P B 1
H38A_2 H 0.179311 0.719774 0.584266 0.063 Uiso 0.496(7) 1 calc R U P B 1
H38B_2 H 0.097244 0.735335 0.612629 0.063 Uiso 0.496(7) 1 calc R U P B 1
C39_2 C 0.0741(9) 0.6791(5) 0.5397(5) 0.087(3) Uani 0.496(7) 1 d . . P B 1
H39A_2 H 0.081476 0.633994 0.548551 0.13 Uiso 0.496(7) 1 calc R U P B 1
H39B_2 H 0.092066 0.682746 0.504131 0.13 Uiso 0.496(7) 1 calc R U P B 1
H39C_2 H 0.01552 0.684969 0.540456 0.13 Uiso 0.496(7) 1 calc R U P B 1
C40_2 C 0.53350(19) 0.65245(16) 0.48963(13) 0.0325(7) Uani 1 1 d . . . . .
C41_2 C 0.5851(2) 0.6131(2) 0.45023(15) 0.0486(9) Uani 1 1 d . . . . .
H41A_2 H 0.629537 0.596551 0.470024 0.073 Uiso 1 1 calc R U . . .
H41B_2 H 0.609097 0.643577 0.426614 0.073 Uiso 1 1 calc R U . . .
H41C_2 H 0.549365 0.573991 0.429001 0.073 Uiso 1 1 calc R U . . .
C42_2 C 0.4948(2) 0.60154(17) 0.52418(14) 0.0385(8) Uani 1 1 d . . . . .
H42A_2 H 0.538865 0.584159 0.543683 0.058 Uiso 1 1 calc R U . . .
H42B_2 H 0.460119 0.56327 0.501338 0.058 Uiso 1 1 calc R U . . .
H42C_2 H 0.460841 0.624774 0.549513 0.058 Uiso 1 1 calc R U . . .
C43_2 C 0.5932(2) 0.71042(18) 0.52419(15) 0.0431(9) Uani 1 1 d . . . . .
H43A_2 H 0.637645 0.69098 0.541542 0.065 Uiso 1 1 calc R U . . .
H43B_2 H 0.562932 0.734648 0.551331 0.065 Uiso 1 1 calc R U . . .
H43C_2 H 0.617083 0.742527 0.501686 0.065 Uiso 1 1 calc R U . . .
O1_3 O 0.71444(13) 0.20853(10) 0.91195(8) 0.0301(5) Uani 1 1 d . . . . .
Zn1_3 Zn 0.63686(2) 0.27258(2) 0.91641(2) 0.02798(8) Uani 1 1 d . . . . .
C1_3 C 0.77387(19) 0.20672(14) 0.94758(11) 0.0269(6) Uani 1 1 d . . . . .
C2_3 C 0.8095(2) 0.14439(15) 0.94782(12) 0.0299(7) Uani 1 1 d . . . . .
C3_3 C 0.8727(2) 0.14455(17) 0.98584(13) 0.0379(8) Uani 1 1 d . . . . .
H3_3 H 0.896821 0.103736 0.98606 0.045 Uiso 1 1 calc R U . . .
C4_3 C 0.9037(2) 0.20112(19) 1.02416(15) 0.0461(9) Uani 1 1 d . . . . .
H4_3 H 0.946732 0.198168 1.050049 0.055 Uiso 1 1 calc R U . . .
C5_3 C 0.8711(2) 0.26081(17) 1.02385(14) 0.0401(8) Uani 1 1 d . . . . .
H5_3 H 0.892797 0.299975 1.049101 0.048 Uiso 1 1 calc R U . . .
C6_3 C 0.8056(2) 0.26483(15) 0.98644(12) 0.0300(7) Uani 1 1 d . . . . .
C7_3 C 0.7774(2) 0.33037(15) 0.98920(12) 0.0300(7) Uani 1 1 d . . . . .
H7_3 H 0.809885 0.366932 1.012562 0.036 Uiso 1 1 calc R U . . .
N1_3 N 0.71322(16) 0.34608(12) 0.96392(10) 0.0272(5) Uani 1 1 d . . . . .
C8_3 C 0.7036(2) 0.41766(14) 0.97086(11) 0.0271(6) Uani 1 1 d . . . . .
C9_3 C 0.7529(2) 0.46172(16) 0.94429(12) 0.0346(7) Uani 1 1 d . . . . .
C10_3 C 0.7449(2) 0.53119(16) 0.95328(13) 0.0393(8) Uani 1 1 d . . . . .
H10_3 H 0.778908 0.561895 0.935812 0.047 Uiso 1 1 calc R U . . .
C11_3 C 0.6887(2) 0.55674(15) 0.98703(12) 0.0356(8) Uani 1 1 d . . . . .
C12_3 C 0.6365(2) 0.51042(15) 1.00956(12) 0.0334(7) Uani 1 1 d . . . . .
H12_3 H 0.595337 0.526892 1.030897 0.04 Uiso 1 1 calc R U . . .
C13_3 C 0.6420(2) 0.44079(15) 1.00211(12) 0.0298(7) Uani 1 1 d . . . . .
C14_3 C 0.6870(3) 0.63347(16) 1.00086(14) 0.0460(10) Uani 1 1 d . . . . .
H14A_3 H 0.63069 0.640982 1.010496 0.055 Uiso 1 1 calc R U . . .
H14B_3 H 0.72574 0.651634 1.032564 0.055 Uiso 1 1 calc R U . . .
C15_3 C 0.7098(2) 0.67388(15) 0.95648(13) 0.0389(8) Uani 1 1 d . . . . .
C16_3 C 0.7717(2) 0.72979(15) 0.96567(13) 0.0332(7) Uani 1 1 d . . . . .
H16_3 H 0.803354 0.739886 0.999044 0.04 Uiso 1 1 calc R U . . .
C17_3 C 0.7888(2) 0.77155(14) 0.92727(12) 0.0287(7) Uani 1 1 d . . . . .
C18_3 C 0.7406(2) 0.75567(15) 0.87889(12) 0.0314(7) Uani 1 1 d . . . . .
C19_3 C 0.6824(2) 0.69680(16) 0.86693(13) 0.0399(8) Uani 1 1 d . . . . .
N2_3 N 0.75110(16) 0.80221(12) 0.84026(10) 0.0276(5) Uani 1 1 d . . . . .
C20_3 C 0.6678(3) 0.65733(16) 0.90728(14) 0.0477(10) Uani 1 1 d . . . . .
H20_3 H 0.627348 0.617684 0.900306 0.057 Uiso 1 1 calc R U . . .
C21_3 C 0.68824(19) 0.83402(15) 0.83258(12) 0.0293(7) Uani 1 1 d . . . . .
H21_3 H 0.64379 0.824848 0.854077 0.035 Uiso 1 1 calc R U . . .
C22_3 C 0.67614(18) 0.88095(15) 0.79640(12) 0.0272(6) Uani 1 1 d . . . . .
C23_3 C 0.73275(18) 0.89863(15) 0.75797(11) 0.0259(6) Uani 1 1 d . . . . .
O2_3 O 0.79959(13) 0.87028(11) 0.75150(8) 0.0325(5) Uani 1 1 d . . . . .
C24_3 C 0.71479(18) 0.94922(15) 0.72596(11) 0.0268(6) Uani 1 1 d . . . . .
C25_3 C 0.64141(19) 0.97548(16) 0.73150(12) 0.0313(7) Uani 1 1 d . . . . .
H25_3 H 0.628529 1.007974 0.709664 0.038 Uiso 1 1 calc R U . . .
C26_3 C 0.5845(2) 0.95653(17) 0.76794(13) 0.0356(7) Uani 1 1 d . . . . .
H26_3 H 0.534317 0.975636 0.770314 0.043 Uiso 1 1 calc R U . . .
C27_3 C 0.60256(19) 0.91040(17) 0.79972(13) 0.0334(7) Uani 1 1 d . . . . .
H27_3 H 0.564688 0.89783 0.824667 0.04 Uiso 1 1 calc R U . . .
C28_3 C 0.7752(2) 0.08025(15) 0.90787(13) 0.0322(7) Uani 1 1 d . . . . .
C29_3 C 0.7869(2) 0.09317(17) 0.85076(13) 0.0400(8) Uani 1 1 d . . . . .
H29A_3 H 0.763657 0.052018 0.825722 0.06 Uiso 1 1 calc R U . . .
H29B_3 H 0.846031 0.104145 0.846354 0.06 Uiso 1 1 calc R U . . .
H29C_3 H 0.758389 0.131588 0.843712 0.06 Uiso 1 1 calc R U . . .
C30_3 C 0.6827(2) 0.05995(16) 0.91410(14) 0.0384(8) Uani 1 1 d . . . . .
H30A_3 H 0.661787 0.018057 0.889239 0.058 Uiso 1 1 calc R U . . .
H30B_3 H 0.652205 0.096964 0.906393 0.058 Uiso 1 1 calc R U . . .
H30C_3 H 0.675256 0.051881 0.95064 0.058 Uiso 1 1 calc R U . . .
C31_3 C 0.8187(2) 0.01847(17) 0.91588(15) 0.0460(9) Uani 1 1 d . . . . .
H31A_3 H 0.794562 -0.021162 0.889588 0.069 Uiso 1 1 calc R U . . .
H31B_3 H 0.811398 0.007846 0.951806 0.069 Uiso 1 1 calc R U . . .
H31C_3 H 0.877824 0.029233 0.911378 0.069 Uiso 1 1 calc R U . . .
C32_3 C 0.8148(2) 0.43745(17) 0.90595(14) 0.0435(9) Uani 1 1 d . . . . .
H32A_3 H 0.800561 0.387456 0.894323 0.052 Uiso 1 1 calc R U . . .
H32B_3 H 0.810517 0.460053 0.874022 0.052 Uiso 1 1 calc R U . . .
C33_3 C 0.9020(3) 0.4526(2) 0.93023(17) 0.0581(11) Uani 1 1 d . . . . .
H33A_3 H 0.939772 0.439608 0.903194 0.087 Uiso 1 1 calc R U . . .
H33B_3 H 0.90809 0.426387 0.959527 0.087 Uiso 1 1 calc R U . . .
H33C_3 H 0.915355 0.501624 0.943865 0.087 Uiso 1 1 calc R U . . .
C34_3 C 0.5840(2) 0.39221(16) 1.02842(14) 0.0391(8) Uani 1 1 d . . . . .
H34A_3 H 0.534198 0.413832 1.037033 0.047 Uiso 1 1 calc R U . . .
H34B_3 H 0.565748 0.34986 1.002672 0.047 Uiso 1 1 calc R U . . .
C35_3 C 0.6217(2) 0.37320(19) 1.07839(15) 0.0477(9) Uani 1 1 d . . . . .
H35A_3 H 0.579721 0.344899 1.094556 0.072 Uiso 1 1 calc R U . . .
H35B_3 H 0.642595 0.414895 1.103498 0.072 Uiso 1 1 calc R U . . .
H35C_3 H 0.667552 0.347409 1.069699 0.072 Uiso 1 1 calc R U . . .
C36_3 C 0.8549(2) 0.83319(16) 0.93690(13) 0.0342(7) Uani 1 1 d . . . . .
H36A_3 H 0.83036 0.872901 0.927152 0.041 Uiso 1 1 calc R U . . .
H36B_3 H 0.898836 0.82451 0.912608 0.041 Uiso 1 1 calc R U . . .
C37_3 C 0.8949(2) 0.8526(2) 0.99308(14) 0.0487(9) Uani 1 1 d . . . . .
H37A_3 H 0.938135 0.891999 0.994725 0.073 Uiso 1 1 calc R U . . .
H37B_3 H 0.919552 0.813804 1.003474 0.073 Uiso 1 1 calc R U . . .
H37C_3 H 0.85296 0.864534 1.017425 0.073 Uiso 1 1 calc R U . . .
C38_3 C 0.6352(3) 0.6745(2) 0.81310(15) 0.0575(12) Uani 1 1 d . . . . .
H38A_3 H 0.655159 0.70667 0.78899 0.069 Uiso 0.665(11) 1 calc R U P C 1
H38B_3 H 0.647833 0.628645 0.798158 0.069 Uiso 0.665(11) 1 calc R U P C 1
H38C_3 H 0.67532 0.660476 0.787418 0.069 Uiso 0.335(11) 1 calc R U P C 2
H38D_3 H 0.614495 0.715302 0.802265 0.069 Uiso 0.335(11) 1 calc R U P C 2
C39_3 C 0.5506(4) 0.6717(4) 0.8138(2) 0.051(2) Uani 0.665(11) 1 d . . P C 1
H39A_3 H 0.531081 0.645288 0.841281 0.061 Uiso 0.665(11) 1 calc R U P C 1
H39B_3 H 0.524016 0.649613 0.779009 0.061 Uiso 0.665(11) 1 calc R U P C 1
H39C_3 H 0.536603 0.718268 0.821709 0.061 Uiso 0.665(11) 1 calc R U P C 1
C39B_3 C 0.5609(7) 0.6160(7) 0.8064(5) 0.051(4) Uani 0.335(11) 1 d . . P C 2
H39D_3 H 0.529884 0.614156 0.77196 0.076 Uiso 0.335(11) 1 calc R U P C 2
H39E_3 H 0.524428 0.624796 0.835081 0.076 Uiso 0.335(11) 1 calc R U P C 2
H39F_3 H 0.581347 0.572252 0.807806 0.076 Uiso 0.335(11) 1 calc R U P C 2
C40_3 C 0.7766(2) 0.97334(16) 0.68740(12) 0.0309(7) Uani 1 1 d . . . . .
C41_3 C 0.7481(2) 1.03100(18) 0.66039(14) 0.0413(8) Uani 1 1 d . . . . .
H41A_3 H 0.788596 1.044715 0.635699 0.062 Uiso 1 1 calc R U . . .
H41B_3 H 0.743385 1.070355 0.687479 0.062 Uiso 1 1 calc R U . . .
H41C_3 H 0.694147 1.01479 0.640723 0.062 Uiso 1 1 calc R U . . .
C42_3 C 0.7860(2) 0.91367(18) 0.64343(13) 0.0386(8) Uani 1 1 d . . . . .
H42A_3 H 0.822377 0.930423 0.617516 0.058 Uiso 1 1 calc R U . . .
H42B_3 H 0.731503 0.894507 0.625486 0.058 Uiso 1 1 calc R U . . .
H42C_3 H 0.810019 0.878083 0.65927 0.058 Uiso 1 1 calc R U . . .
C43_3 C 0.8615(2) 1.00181(18) 0.71707(13) 0.0372(8) Uani 1 1 d . . . . .
H43A_3 H 0.899832 1.017667 0.691867 0.056 Uiso 1 1 calc R U . . .
H43B_3 H 0.88326 0.965716 0.733553 0.056 Uiso 1 1 calc R U . . .
H43C_3 H 0.855459 1.04021 0.744711 0.056 Uiso 1 1 calc R U . . .
Zn1_4 Zn 0.84864(2) 0.81639(2) 0.79778(2) 0.02927(9) Uani 1 1 d . . . . .
O1_4 O 0.54265(13) 0.22943(10) 0.94658(8) 0.0316(5) Uani 1 1 d . . . . .
C1_4 C 0.46506(19) 0.22110(14) 0.92785(12) 0.0275(6) Uani 1 1 d . . . . .
C2_4 C 0.4032(2) 0.18121(15) 0.95287(13) 0.0304(7) Uani 1 1 d . . . . .
C3_4 C 0.3222(2) 0.17501(16) 0.93276(13) 0.0342(7) Uani 1 1 d . . . . .
H3_4 H 0.281176 0.149171 0.949401 0.041 Uiso 1 1 calc R U . . .
C4_4 C 0.2967(2) 0.20457(19) 0.88919(14) 0.0418(8) Uani 1 1 d . . . . .
H4_4 H 0.239892 0.199517 0.877043 0.05 Uiso 1 1 calc R U . . .
C5_4 C 0.3557(2) 0.24099(18) 0.86445(15) 0.0417(8) Uani 1 1 d . . . . .
H5_4 H 0.339414 0.260843 0.834534 0.05 Uiso 1 1 calc R U . . .
C6_4 C 0.4401(2) 0.24956(16) 0.88253(13) 0.0330(7) Uani 1 1 d . . . . .
C7_4 C 0.4948(2) 0.28737(17) 0.85196(14) 0.0371(8) Uani 1 1 d . . . . .
H7_4 H 0.468575 0.302566 0.822539 0.045 Uiso 1 1 calc R U . . .
N1_4 N 0.57465(17) 0.30413(12) 0.85814(10) 0.0310(6) Uani 1 1 d . . . . .
C8_4 C 0.6097(2) 0.34779(16) 0.82244(14) 0.0369(8) Uani 1 1 d . . . . .
C9_4 C 0.66933(19) 0.32642(15) 0.78905(12) 0.0289(7) Uani 1 1 d . . . . .
C10_4 C 0.69713(19) 0.36816(16) 0.75255(12) 0.0312(7) Uani 1 1 d . . . . .
H10_4 H 0.738008 0.354122 0.729951 0.037 Uiso 1 1 calc R U . . .
C11_4 C 0.6681(2) 0.42845(17) 0.74790(15) 0.0444(9) Uani 1 1 d . . . . .
C12_4 C 0.6214(3) 0.4539(2) 0.7893(2) 0.0288(12) Uani 0.744(9) 1 d . . P D 1
H12_4 H 0.609307 0.499438 0.791386 0.035 Uiso 0.744(9) 1 calc R U P D 1
C13_4 C 0.5923(3) 0.4152(2) 0.8273(2) 0.0264(11) Uani 0.744(9) 1 d . . P D 1
C12B_4 C 0.5852(8) 0.4371(6) 0.7634(5) 0.021(3) Uani 0.256(9) 1 d . . P D 2
H12B_4 H 0.553014 0.466569 0.748022 0.025 Uiso 0.256(9) 1 calc R U P D 2
C13B_4 C 0.5559(8) 0.3992(6) 0.8023(6) 0.018(3) Uani 0.256(9) 1 d . . P D 2
C14_4 C 0.6924(2) 0.46995(17) 0.70481(15) 0.0452(9) Uani 1 1 d . . . . .
H14A_4 H 0.64129 0.476864 0.684703 0.054 Uiso 1 1 calc R U . . .
H14B_4 H 0.72428 0.442939 0.679761 0.054 Uiso 1 1 calc R U . . .
C15_4 C 0.7435(2) 0.53979(16) 0.72405(15) 0.0415(9) Uani 1 1 d . . . . .
C16_4 C 0.7894(2) 0.55525(17) 0.77260(14) 0.0438(9) Uani 1 1 d . . . . .
H16_4 H 0.787007 0.521946 0.795747 0.053 Uiso 1 1 calc R U . . .
C17_4 C 0.8392(2) 0.61804(16) 0.78879(13) 0.0411(9) Uani 1 1 d . . . . .
C18_4 C 0.8424(2) 0.66626(16) 0.75351(14) 0.0398(8) Uani 1 1 d . . . . .
C19_4 C 0.7949(2) 0.65320(16) 0.70491(13) 0.0387(8) Uani 1 1 d . . . . .
N2_4 N 0.89432(19) 0.73111(13) 0.76920(11) 0.0364(6) Uani 1 1 d . . . . .
C20_4 C 0.7461(2) 0.58981(16) 0.69093(14) 0.0406(8) Uani 1 1 d . . . . .
H20_4 H 0.713513 0.580216 0.657895 0.049 Uiso 1 1 calc R U . . .
C21_4 C 0.9734(2) 0.73196(18) 0.76874(14) 0.0435(9) Uani 1 1 d . . . . .
H21_4 H 0.99062 0.689758 0.754475 0.052 Uiso 1 1 calc R U . . .
C22_4 C 1.0385(2) 0.78646(18) 0.78636(14) 0.0412(8) Uani 1 1 d . . . . .
C23_4 C 1.0267(2) 0.85159(17) 0.81478(13) 0.0359(8) Uani 1 1 d . . . . .
O2_4 O 0.95340(13) 0.86482(11) 0.82790(9) 0.0336(5) Uani 1 1 d . . . . .
C24_4 C 1.0971(2) 0.90262(19) 0.82986(13) 0.0390(8) Uani 1 1 d . . . . .
C25_4 C 1.1741(2) 0.8863(2) 0.81732(16) 0.0525(10) Uani 1 1 d . . . . .
H25_4 H 1.220948 0.920381 0.8273 0.063 Uiso 1 1 calc R U . . .
C26_4 C 1.1865(3) 0.8227(3) 0.79087(18) 0.0632(12) Uani 1 1 d . . . . .
H26_4 H 1.240618 0.813601 0.783583 0.076 Uiso 1 1 calc R U . . .
C27_4 C 1.1199(3) 0.7738(2) 0.77559(18) 0.0616(12) Uani 1 1 d . . . . .
H27_4 H 1.128006 0.730368 0.757361 0.074 Uiso 1 1 calc R U . . .
C28_4 C 0.4286(2) 0.14669(15) 1.00017(13) 0.0313(7) Uani 1 1 d . . . . .
C29_4 C 0.3536(2) 0.10548(17) 1.02005(14) 0.0407(8) Uani 1 1 d . . . . .
H29A_4 H 0.37195 0.084377 1.050212 0.061 Uiso 1 1 calc R U . . .
H29B_4 H 0.327478 0.069662 0.991232 0.061 Uiso 1 1 calc R U . . .
H29C_4 H 0.31351 0.136152 1.031353 0.061 Uiso 1 1 calc R U . . .
C30_4 C 0.4894(2) 0.09625(17) 0.98336(14) 0.0388(8) Uani 1 1 d . . . . .
H30A_4 H 0.506173 0.075182 1.013928 0.058 Uiso 1 1 calc R U . . .
H30B_4 H 0.538409 0.120895 0.970704 0.058 Uiso 1 1 calc R U . . .
H30C_4 H 0.462491 0.060539 0.954736 0.058 Uiso 1 1 calc R U . . .
C31_4 C 0.4678(2) 0.20100(17) 1.04678(13) 0.0386(8) Uani 1 1 d . . . . .
H31A_4 H 0.482967 0.178598 1.076954 0.058 Uiso 1 1 calc R U . . .
H31B_4 H 0.42814 0.232349 1.057299 0.058 Uiso 1 1 calc R U . . .
H31C_4 H 0.517539 0.22681 1.035925 0.058 Uiso 1 1 calc R U . . .
C32_4 C 0.7017(2) 0.25988(19) 0.79268(15) 0.0456(9) Uani 1 1 d . U . . .
H32A_4 H 0.726925 0.262094 0.829275 0.055 Uiso 0.870(7) 1 calc R U P E 1
H32B_4 H 0.654141 0.222719 0.787111 0.055 Uiso 0.870(7) 1 calc R U P E 1
H32C_4 H 0.6867 0.244008 0.826321 0.055 Uiso 0.130(7) 1 calc R U P E 2
H32D_4 H 0.762856 0.267118 0.793082 0.055 Uiso 0.130(7) 1 calc R U P E 2
C33_4 C 0.7638(4) 0.2409(3) 0.7546(2) 0.092(2) Uani 0.870(7) 1 d . U P E 1
H33A_4 H 0.779515 0.19638 0.759774 0.137 Uiso 0.870(7) 1 calc R U P E 1
H33B_4 H 0.812998 0.275716 0.761025 0.137 Uiso 0.870(7) 1 calc R U P E 1
H33C_4 H 0.739867 0.238054 0.718096 0.137 Uiso 0.870(7) 1 calc R U P E 1
C33B_4 C 0.663(3) 0.201(2) 0.7417(16) 0.092(2) Uani 0.130(7) 1 d . . P E 2
H33D_4 H 0.684874 0.15783 0.744901 0.137 Uiso 0.130(7) 1 calc R U P E 2
H33E_4 H 0.602498 0.19294 0.74162 0.137 Uiso 0.130(7) 1 calc R U P E 2
H33F_4 H 0.678559 0.216022 0.708423 0.137 Uiso 0.130(7) 1 calc R U P E 2
C34_4 C 0.5415(4) 0.4482(3) 0.8697(2) 0.0307(14) Uani 0.744(9) 1 d . . P D 1
H34A_4 H 0.52861 0.416139 0.89524 0.037 Uiso 0.744(9) 1 calc R U P D 1
H34B_4 H 0.575193 0.490061 0.889573 0.037 Uiso 0.744(9) 1 calc R U P D 1
C35_4 C 0.4614(3) 0.4669(3) 0.84719(19) 0.0399(14) Uani 0.744(9) 1 d . . P D 1
H35A_4 H 0.43431 0.491676 0.875822 0.06 Uiso 0.744(9) 1 calc R U P D 1
H35B_4 H 0.424838 0.425156 0.831112 0.06 Uiso 0.744(9) 1 calc R U P D 1
H35C_4 H 0.473236 0.496137 0.820039 0.06 Uiso 0.744(9) 1 calc R U P D 1
C34B_4 C 0.4889(7) 0.4262(6) 0.8354(5) 0.026(3) Uani 0.256(9) 1 d . . P D 2
H34C_4 H 0.461938 0.458186 0.816237 0.031 Uiso 0.256(9) 1 calc R U P D 2
H34D_4 H 0.446193 0.387315 0.838782 0.031 Uiso 0.256(9) 1 calc R U P D 2
C35B_4 C 0.5191(14) 0.4602(12) 0.8869(9) 0.051(6) Uani 0.256(9) 1 d . . P D 2
H35D_4 H 0.474882 0.481501 0.904194 0.076 Uiso 0.256(9) 1 calc R U P D 2
H35E_4 H 0.56553 0.495644 0.884034 0.076 Uiso 0.256(9) 1 calc R U P D 2
H35F_4 H 0.538001 0.427146 0.908028 0.076 Uiso 0.256(9) 1 calc R U P D 2
C36_4 C 0.8850(3) 0.63209(18) 0.84324(14) 0.0499(10) Uani 1 1 d . . . . .
H36A_4 H 0.846736 0.617686 0.869511 0.06 Uiso 1 1 calc R U . . .
H36B_4 H 0.902701 0.682008 0.852996 0.06 Uiso 1 1 calc R U . . .
C37_4 C 0.9606(3) 0.5953(2) 0.84653(17) 0.0625(12) Uani 1 1 d . . . . .
H37A_4 H 0.98679 0.605462 0.882923 0.094 Uiso 1 1 calc R U . . .
H37B_4 H 1.000085 0.611039 0.821911 0.094 Uiso 1 1 calc R U . . .
H37C_4 H 0.943623 0.545855 0.836866 0.094 Uiso 1 1 calc R U . . .
C38_4 C 0.7974(3) 0.70520(17) 0.66717(14) 0.0444(9) Uani 1 1 d . . . . .
H38A_4 H 0.802584 0.751659 0.688191 0.053 Uiso 1 1 calc R U . . .
H38B_4 H 0.744466 0.697286 0.644764 0.053 Uiso 1 1 calc R U . . .
C39_4 C 0.8685(3) 0.7022(2) 0.63117(16) 0.0614(12) Uani 1 1 d . . . . .
H39A_4 H 0.867105 0.737147 0.607947 0.092 Uiso 1 1 calc R U . . .
H39B_4 H 0.862855 0.656824 0.609385 0.092 Uiso 1 1 calc R U . . .
H39C_4 H 0.921219 0.710801 0.653035 0.092 Uiso 1 1 calc R U . . .
C40_4 C 1.0863(2) 0.97365(18) 0.85953(13) 0.0395(8) Uani 1 1 d . . . . .
C41_4 C 1.0560(3) 0.9656(2) 0.91466(14) 0.0522(10) Uani 1 1 d . . . . .
H41A_4 H 1.046269 1.010227 0.933098 0.078 Uiso 1 1 calc R U . . .
H41B_4 H 1.098159 0.947907 0.935616 0.078 Uiso 1 1 calc R U . . .
H41C_4 H 1.004411 0.933551 0.910367 0.078 Uiso 1 1 calc R U . . .
C42_4 C 1.0236(2) 1.00667(17) 0.82853(14) 0.0382(8) Uani 1 1 d . . . . .
H42A_4 H 1.023013 1.053834 0.84588 0.057 Uiso 1 1 calc R U . . .
H42B_4 H 0.96843 0.980465 0.827844 0.057 Uiso 1 1 calc R U . . .
H42C_4 H 1.039379 1.006859 0.792018 0.057 Uiso 1 1 calc R U . . .
C43_4 C 1.1681(2) 1.0229(2) 0.86829(16) 0.0555(11) Uani 1 1 d . . . . .
H43A_4 H 1.158341 1.067787 0.886291 0.083 Uiso 1 1 calc R U . . .
H43B_4 H 1.189953 1.027855 0.833833 0.083 Uiso 1 1 calc R U . . .
H43C_4 H 1.208288 1.00463 0.890332 0.083 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
N3 C44 1.174(5) . ?
C44 C45 1.476(6) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
N4 C46 1.161(6) . ?
C46 C47 1.458(6) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
N5 C48 1.122(8) . ?
C48 C49 1.451(8) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
N6 C50 1.137(5) . ?
C50 C51 1.454(7) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
Zn1_1 O1_2 1.920(2) . ?
Zn1_1 O1_1 1.924(2) . ?
Zn1_1 N1_1 1.998(2) . ?
Zn1_1 N1_2 2.012(2) . ?
O1_1 C1_1 1.305(3) . ?
C1_1 C2_1 1.429(4) . ?
C1_1 C6_1 1.430(4) . ?
C2_1 C3_1 1.383(4) . ?
C2_1 C28_1 1.537(5) . ?
C3_1 C4_1 1.400(5) . ?
C3_1 H3_1 0.95 . ?
C4_1 C5_1 1.358(4) . ?
C4_1 H4_1 0.95 . ?
C5_1 C6_1 1.414(4) . ?
C5_1 H5_1 0.95 . ?
C6_1 C7_1 1.428(4) . ?
C7_1 N1_1 1.302(4) . ?
C7_1 H7_1 0.95 . ?
N1_1 C8_1 1.440(4) . ?
C8_1 C13_1 1.397(4) . ?
C8_1 C9_1 1.415(4) . ?
C9_1 C10_1 1.388(4) . ?
C9_1 C32_1 1.513(4) . ?
C10_1 C11_1 1.387(4) . ?
C10_1 H10_1 0.95 . ?
C11_1 C12_1 1.388(4) . ?
C11_1 C14_1 1.517(4) . ?
C12_1 C13_1 1.398(4) . ?
C12_1 H12_1 0.95 . ?
C13_1 C34_1 1.510(4) . ?
C14_1 C15_1 1.519(4) . ?
C14_1 H14A_1 0.99 . ?
C14_1 H14B_1 0.99 . ?
C15_1 C16_1 1.385(4) . ?
C15_1 C20_1 1.392(4) . ?
C16_1 C17_1 1.403(4) . ?
C16_1 H16_1 0.95 . ?
C17_1 C18_1 1.397(4) . ?
C17_1 C36_1 1.509(4) . ?
C18_1 C19_1 1.407(4) . ?
C18_1 N2_1 1.453(4) . ?
C19_1 C20_1 1.391(4) . ?
C19_1 C38_1 1.531(4) . ?
N2_1 C21_1 1.295(4) . ?
N2_1 Zn1_2 1.999(2) . ?
C20_1 H20_1 0.95 . ?
C21_1 C22_1 1.443(4) . ?
C21_1 H21_1 0.95 . ?
C22_1 C27_1 1.408(4) . ?
C22_1 C23_1 1.422(5) . ?
C23_1 O2_1 1.296(4) . ?
C23_1 C24_1 1.442(4) . ?
O2_1 Zn1_2 1.914(2) . ?
C24_1 C25_1 1.372(5) . ?
C24_1 C40_1 1.534(5) . ?
C25_1 C26_1 1.394(6) . ?
C25_1 H25_1 0.95 . ?
C26_1 C27_1 1.368(5) . ?
C26_1 H26_1 0.95 . ?
C27_1 H27_1 0.95 . ?
C28_1 C30_1 1.530(5) . ?
C28_1 C29_1 1.532(6) . ?
C28_1 C31_1 1.544(6) . ?
C29_1 H29A_1 0.98 . ?
C29_1 H29B_1 0.98 . ?
C29_1 H29C_1 0.98 . ?
C30_1 H30A_1 0.98 . ?
C30_1 H30B_1 0.98 . ?
C30_1 H30C_1 0.98 . ?
C31_1 H31A_1 0.98 . ?
C31_1 H31B_1 0.98 . ?
C31_1 H31C_1 0.98 . ?
C32_1 C33_1 1.523(4) . ?
C32_1 H32A_1 0.99 . ?
C32_1 H32B_1 0.99 . ?
C33_1 H33A_1 0.98 . ?
C33_1 H33B_1 0.98 . ?
C33_1 H33C_1 0.98 . ?
C34_1 C35_1 1.518(5) . ?
C34_1 H34A_1 0.99 . ?
C34_1 H34B_1 0.99 . ?
C35_1 H35A_1 0.98 . ?
C35_1 H35B_1 0.98 . ?
C35_1 H35C_1 0.98 . ?
C36_1 C37_1 1.527(4) . ?
C36_1 H36A_1 0.99 . ?
C36_1 H36B_1 0.99 . ?
C37_1 H37A_1 0.98 . ?
C37_1 H37B_1 0.98 . ?
C37_1 H37C_1 0.98 . ?
C38_1 C39_1 1.516(5) . ?
C38_1 H38A_1 0.99 . ?
C38_1 H38B_1 0.99 . ?
C39_1 H39A_1 0.98 . ?
C39_1 H39B_1 0.98 . ?
C39_1 H39C_1 0.98 . ?
C40_1 C41_1 1.510(6) . ?
C40_1 C43_1 1.538(5) . ?
C40_1 C42_1 1.542(6) . ?
C41_1 H41A_1 0.98 . ?
C41_1 H41B_1 0.98 . ?
C41_1 H41C_1 0.98 . ?
C42_1 H42A_1 0.98 . ?
C42_1 H42B_1 0.98 . ?
C42_1 H42C_1 0.98 . ?
C43_1 H43A_1 0.98 . ?
C43_1 H43B_1 0.98 . ?
C43_1 H43C_1 0.98 . ?
Zn1_2 O2_2 1.925(2) . ?
Zn1_2 N2_2 1.998(3) . ?
O1_2 C1_2 1.305(3) . ?
C1_2 C6_2 1.430(4) . ?
C1_2 C2_2 1.433(4) . ?
C2_2 C3_2 1.384(5) . ?
C2_2 C28_2 1.535(5) . ?
C3_2 C4_2 1.397(6) . ?
C3_2 H3_2 0.95 . ?
C4_2 C5_2 1.350(5) . ?
C4_2 H4_2 0.95 . ?
C5_2 C6_2 1.416(5) . ?
C5_2 H5_2 0.95 . ?
C6_2 C7_2 1.433(5) . ?
C7_2 N1_2 1.296(4) . ?
C7_2 H7_2 0.95 . ?
N1_2 C8_2 1.445(4) . ?
C8_2 C9_2 1.396(4) . ?
C8_2 C13_2 1.409(4) . ?
C9_2 C10_2 1.398(4) . ?
C9_2 C32_2 1.524(5) . ?
C10_2 C11_2 1.382(4) . ?
C10_2 H10_2 0.95 . ?
C11_2 C12_2 1.382(4) . ?
C11_2 C14_2 1.517(4) . ?
C12_2 C13_2 1.390(4) . ?
C12_2 H12_2 0.95 . ?
C13_2 C34_2 1.507(4) . ?
C14_2 C15_2 1.511(4) . ?
C14_2 H14A_2 0.99 . ?
C14_2 H14B_2 0.99 . ?
C15_2 C16_2 1.377(4) . ?
C15_2 C20_2 1.386(4) . ?
C16_2 C17_2 1.395(5) . ?
C16_2 H16_2 0.95 . ?
C17_2 C18_2 1.387(5) . ?
C17_2 C38B_2 1.502(12) . ?
C17_2 C38_2 1.604(12) . ?
C18_2 C19_2 1.395(4) . ?
C18_2 N2_2 1.454(4) . ?
C19_2 C20_2 1.390(4) . ?
C19_2 C36_2 1.506(4) . ?
N2_2 C21_2 1.300(4) . ?
C20_2 H20_2 0.95 . ?
C21_2 C22_2 1.422(4) . ?
C21_2 H21_2 0.95 . ?
C22_2 C27_2 1.412(4) . ?
C22_2 C23_2 1.432(4) . ?
C23_2 O2_2 1.307(3) . ?
C23_2 C24_2 1.439(4) . ?
C24_2 C25_2 1.374(4) . ?
C24_2 C40_2 1.537(4) . ?
C25_2 C26_2 1.398(5) . ?
C25_2 H25_2 0.95 . ?
C26_2 C27_2 1.366(5) . ?
C26_2 H26_2 0.95 . ?
C27_2 H27_2 0.95 . ?
C28_2 C29_2 1.527(5) . ?
C28_2 C31_2 1.528(5) . ?
C28_2 C30_2 1.533(5) . ?
C29_2 H29A_2 0.98 . ?
C29_2 H29B_2 0.98 . ?
C29_2 H29C_2 0.98 . ?
C30_2 H30A_2 0.98 . ?
C30_2 H30B_2 0.98 . ?
C30_2 H30C_2 0.98 . ?
C31_2 H31A_2 0.98 . ?
C31_2 H31B_2 0.98 . ?
C31_2 H31C_2 0.98 . ?
C32_2 C33B_2 1.249(9) . ?
C32_2 C33_2 1.413(7) . ?
C32_2 H32A_2 0.99 . ?
C32_2 H32B_2 0.99 . ?
C32_2 H32C_2 0.99 . ?
C32_2 H32D_2 0.99 . ?
C33_2 H33A_2 0.98 . ?
C33_2 H33B_2 0.98 . ?
C33_2 H33C_2 0.98 . ?
C33B_2 H33D_2 0.98 . ?
C33B_2 H33E_2 0.98 . ?
C33B_2 H33F_2 0.98 . ?
C34_2 C35_2 1.535(4) . ?
C34_2 H34A_2 0.99 . ?
C34_2 H34B_2 0.99 . ?
C35_2 H35A_2 0.98 . ?
C35_2 H35B_2 0.98 . ?
C35_2 H35C_2 0.98 . ?
C36_2 C37_2 1.486(5) . ?
C36_2 H36A_2 0.99 . ?
C36_2 H36B_2 0.99 . ?
C37_2 H37A_2 0.98 . ?
C37_2 H37B_2 0.98 . ?
C37_2 H37C_2 0.98 . ?
C38B_2 C39B_2 1.365(14) . ?
C38B_2 H38C_2 0.99 . ?
C38B_2 H38D_2 0.99 . ?
C39B_2 H39D_2 0.98 . ?
C39B_2 H39E_2 0.98 . ?
C39B_2 H39F_2 0.98 . ?
C38_2 C39_2 1.447(14) . ?
C38_2 H38A_2 0.99 . ?
C38_2 H38B_2 0.99 . ?
C39_2 H39A_2 0.98 . ?
C39_2 H39B_2 0.98 . ?
C39_2 H39C_2 0.98 . ?
C40_2 C42_2 1.538(4) . ?
C40_2 C43_2 1.539(5) . ?
C40_2 C41_2 1.540(4) . ?
C41_2 H41A_2 0.98 . ?
C41_2 H41B_2 0.98 . ?
C41_2 H41C_2 0.98 . ?
C42_2 H42A_2 0.98 . ?
C42_2 H42B_2 0.98 . ?
C42_2 H42C_2 0.98 . ?
C43_2 H43A_2 0.98 . ?
C43_2 H43B_2 0.98 . ?
C43_2 H43C_2 0.98 . ?
O1_3 C1_3 1.299(4) . ?
O1_3 Zn1_3 1.910(2) . ?
Zn1_3 O1_4 1.921(2) . ?
Zn1_3 N1_4 1.976(3) . ?
Zn1_3 N1_3 1.999(2) . ?
C1_3 C6_3 1.427(4) . ?
C1_3 C2_3 1.440(4) . ?
C2_3 C3_3 1.375(5) . ?
C2_3 C28_3 1.532(4) . ?
C3_3 C4_3 1.397(5) . ?
C3_3 H3_3 0.95 . ?
C4_3 C5_3 1.367(5) . ?
C4_3 H4_3 0.95 . ?
C5_3 C6_3 1.410(4) . ?
C5_3 H5_3 0.95 . ?
C6_3 C7_3 1.436(4) . ?
C7_3 N1_3 1.296(4) . ?
C7_3 H7_3 0.95 . ?
N1_3 C8_3 1.443(4) . ?
C8_3 C9_3 1.391(4) . ?
C8_3 C13_3 1.402(4) . ?
C9_3 C10_3 1.395(4) . ?
C9_3 C32_3 1.522(5) . ?
C10_3 C11_3 1.388(5) . ?
C10_3 H10_3 0.95 . ?
C11_3 C12_3 1.386(4) . ?
C11_3 C14_3 1.523(4) . ?
C12_3 C13_3 1.389(4) . ?
C12_3 H12_3 0.95 . ?
C13_3 C34_3 1.521(4) . ?
C14_3 C15_3 1.519(4) . ?
C14_3 H14A_3 0.99 . ?
C14_3 H14B_3 0.99 . ?
C15_3 C20_3 1.368(5) . ?
C15_3 C16_3 1.387(5) . ?
C16_3 C17_3 1.393(4) . ?
C16_3 H16_3 0.95 . ?
C17_3 C18_3 1.395(4) . ?
C17_3 C36_3 1.508(4) . ?
C18_3 C19_3 1.394(4) . ?
C18_3 N2_3 1.452(4) . ?
C19_3 C20_3 1.397(4) . ?
C19_3 C38_3 1.511(5) . ?
N2_3 C21_3 1.296(4) . ?
N2_3 Zn1_4 1.992(3) . ?
C20_3 H20_3 0.95 . ?
C21_3 C22_3 1.431(4) . ?
C21_3 H21_3 0.95 . ?
C22_3 C27_3 1.407(4) . ?
C22_3 C23_3 1.436(4) . ?
C23_3 O2_3 1.302(4) . ?
C23_3 C24_3 1.436(4) . ?
O2_3 Zn1_4 1.918(2) . ?
C24_3 C25_3 1.377(4) . ?
C24_3 C40_3 1.532(4) . ?
C25_3 C26_3 1.408(4) . ?
C25_3 H25_3 0.95 . ?
C26_3 C27_3 1.361(4) . ?
C26_3 H26_3 0.95 . ?
C27_3 H27_3 0.95 . ?
C28_3 C29_3 1.533(4) . ?
C28_3 C31_3 1.534(4) . ?
C28_3 C30_3 1.536(5) . ?
C29_3 H29A_3 0.98 . ?
C29_3 H29B_3 0.98 . ?
C29_3 H29C_3 0.98 . ?
C30_3 H30A_3 0.98 . ?
C30_3 H30B_3 0.98 . ?
C30_3 H30C_3 0.98 . ?
C31_3 H31A_3 0.98 . ?
C31_3 H31B_3 0.98 . ?
C31_3 H31C_3 0.98 . ?
C32_3 C33_3 1.496(6) . ?
C32_3 H32A_3 0.99 . ?
C32_3 H32B_3 0.99 . ?
C33_3 H33A_3 0.98 . ?
C33_3 H33B_3 0.98 . ?
C33_3 H33C_3 0.98 . ?
C34_3 C35_3 1.503(5) . ?
C34_3 H34A_3 0.99 . ?
C34_3 H34B_3 0.99 . ?
C35_3 H35A_3 0.98 . ?
C35_3 H35B_3 0.98 . ?
C35_3 H35C_3 0.98 . ?
C36_3 C37_3 1.513(5) . ?
C36_3 H36A_3 0.99 . ?
C36_3 H36B_3 0.99 . ?
C37_3 H37A_3 0.98 . ?
C37_3 H37B_3 0.98 . ?
C37_3 H37C_3 0.98 . ?
C38_3 C39_3 1.378(7) . ?
C38_3 C39B_3 1.554(12) . ?
C38_3 H38A_3 0.99 . ?
C38_3 H38B_3 0.99 . ?
C38_3 H38C_3 0.99 . ?
C38_3 H38D_3 0.99 . ?
C39_3 H39A_3 0.98 . ?
C39_3 H39B_3 0.98 . ?
C39_3 H39C_3 0.98 . ?
C39B_3 H39D_3 0.98 . ?
C39B_3 H39E_3 0.98 . ?
C39B_3 H39F_3 0.98 . ?
C40_3 C41_3 1.533(4) . ?
C40_3 C43_3 1.538(4) . ?
C40_3 C42_3 1.539(4) . ?
C41_3 H41A_3 0.98 . ?
C41_3 H41B_3 0.98 . ?
C41_3 H41C_3 0.98 . ?
C42_3 H42A_3 0.98 . ?
C42_3 H42B_3 0.98 . ?
C42_3 H42C_3 0.98 . ?
C43_3 H43A_3 0.98 . ?
C43_3 H43B_3 0.98 . ?
C43_3 H43C_3 0.98 . ?
Zn1_4 O2_4 1.911(2) . ?
Zn1_4 N2_4 2.002(3) . ?
O1_4 C1_4 1.310(4) . ?
C1_4 C6_4 1.422(4) . ?
C1_4 C2_4 1.441(4) . ?
C2_4 C3_4 1.375(4) . ?
C2_4 C28_4 1.536(4) . ?
C3_4 C4_4 1.399(5) . ?
C3_4 H3_4 0.95 . ?
C4_4 C5_4 1.370(5) . ?
C4_4 H4_4 0.95 . ?
C5_4 C6_4 1.409(5) . ?
C5_4 H5_4 0.95 . ?
C6_4 C7_4 1.433(4) . ?
C7_4 N1_4 1.298(4) . ?
C7_4 H7_4 0.95 . ?
N1_4 C8_4 1.442(4) . ?
C8_4 C9_4 1.397(4) . ?
C8_4 C13_4 1.399(5) . ?
C8_4 C13B_4 1.558(12) . ?
C9_4 C10_4 1.394(4) . ?
C9_4 C32_4 1.505(4) . ?
C10_4 C11_4 1.367(4) . ?
C10_4 H10_4 0.95 . ?
C11_4 C12_4 1.410(5) . ?
C11_4 C12B_4 1.456(13) . ?
C11_4 C14_4 1.511(5) . ?
C12_4 C13_4 1.392(6) . ?
C12_4 H12_4 0.95 . ?
C13_4 C34_4 1.525(7) . ?
C12B_4 C13B_4 1.403(15) . ?
C12B_4 H12B_4 0.95 . ?
C13B_4 C34B_4 1.524(16) . ?
C14_4 C15_4 1.525(5) . ?
C14_4 H14A_4 0.99 . ?
C14_4 H14B_4 0.99 . ?
C15_4 C16_4 1.381(5) . ?
C15_4 C20_4 1.397(4) . ?
C16_4 C17_4 1.394(5) . ?
C16_4 H16_4 0.95 . ?
C17_4 C18_4 1.409(4) . ?
C17_4 C36_4 1.508(5) . ?
C18_4 C19_4 1.395(5) . ?
C18_4 N2_4 1.440(4) . ?
C19_4 C20_4 1.390(5) . ?
C19_4 C38_4 1.514(4) . ?
N2_4 C21_4 1.292(5) . ?
C20_4 H20_4 0.95 . ?
C21_4 C22_4 1.419(5) . ?
C21_4 H21_4 0.95 . ?
C22_4 C27_4 1.421(5) . ?
C22_4 C23_4 1.433(5) . ?
C23_4 O2_4 1.311(4) . ?
C23_4 C24_4 1.427(5) . ?
C24_4 C25_4 1.384(5) . ?
C24_4 C40_4 1.541(5) . ?
C25_4 C26_4 1.391(6) . ?
C25_4 H25_4 0.95 . ?
C26_4 C27_4 1.359(6) . ?
C26_4 H26_4 0.95 . ?
C27_4 H27_4 0.95 . ?
C28_4 C31_4 1.532(5) . ?
C28_4 C29_4 1.539(4) . ?
C28_4 C30_4 1.539(4) . ?
C29_4 H29A_4 0.98 . ?
C29_4 H29B_4 0.98 . ?
C29_4 H29C_4 0.98 . ?
C30_4 H30A_4 0.98 . ?
C30_4 H30B_4 0.98 . ?
C30_4 H30C_4 0.98 . ?
C31_4 H31A_4 0.98 . ?
C31_4 H31B_4 0.98 . ?
C31_4 H31C_4 0.98 . ?
C32_4 C33_4 1.490(6) . ?
C32_4 C33B_4 1.66(5) . ?
C32_4 H32A_4 0.99 . ?
C32_4 H32B_4 0.99 . ?
C32_4 H32C_4 0.99 . ?
C32_4 H32D_4 0.99 . ?
C33_4 H33A_4 0.98 . ?
C33_4 H33B_4 0.98 . ?
C33_4 H33C_4 0.98 . ?
C33B_4 H33D_4 0.98 . ?
C33B_4 H33E_4 0.98 . ?
C33B_4 H33F_4 0.98 . ?
C34_4 C35_4 1.512(9) . ?
C34_4 H34A_4 0.99 . ?
C34_4 H34B_4 0.99 . ?
C35_4 H35A_4 0.98 . ?
C35_4 H35B_4 0.98 . ?
C35_4 H35C_4 0.98 . ?
C34B_4 C35B_4 1.42(3) . ?
C34B_4 H34C_4 0.99 . ?
C34B_4 H34D_4 0.99 . ?
C35B_4 H35D_4 0.98 . ?
C35B_4 H35E_4 0.98 . ?
C35B_4 H35F_4 0.98 . ?
C36_4 C37_4 1.521(6) . ?
C36_4 H36A_4 0.99 . ?
C36_4 H36B_4 0.99 . ?
C37_4 H37A_4 0.98 . ?
C37_4 H37B_4 0.98 . ?
C37_4 H37C_4 0.98 . ?
C38_4 C39_4 1.523(5) . ?
C38_4 H38A_4 0.99 . ?
C38_4 H38B_4 0.99 . ?
C39_4 H39A_4 0.98 . ?
C39_4 H39B_4 0.98 . ?
C39_4 H39C_4 0.98 . ?
C40_4 C42_4 1.531(5) . ?
C40_4 C43_4 1.537(5) . ?
C40_4 C41_4 1.540(5) . ?
C41_4 H41A_4 0.98 . ?
C41_4 H41B_4 0.98 . ?
C41_4 H41C_4 0.98 . ?
C42_4 H42A_4 0.98 . ?
C42_4 H42B_4 0.98 . ?
C42_4 H42C_4 0.98 . ?
C43_4 H43A_4 0.98 . ?
C43_4 H43B_4 0.98 . ?
C43_4 H43C_4 0.98 . ?

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
N3 C44 C45 177.0(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C47 179.9(6) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N5 C48 C49 179.7(9) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N6 C50 C51 177.8(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1_2 Zn1_1 O1_1 105.84(9) . . ?
O1_2 Zn1_1 N1_1 124.79(10) . . ?
O1_1 Zn1_1 N1_1 95.57(9) . . ?
O1_2 Zn1_1 N1_2 94.25(9) . . ?
O1_1 Zn1_1 N1_2 118.01(10) . . ?
N1_1 Zn1_1 N1_2 119.40(10) . . ?
C1_1 O1_1 Zn1_1 128.6(2) . . ?
O1_1 C1_1 C2_1 120.0(3) . . ?
O1_1 C1_1 C6_1 121.4(3) . . ?
C2_1 C1_1 C6_1 118.7(3) . . ?
C3_1 C2_1 C1_1 118.0(3) . . ?
C3_1 C2_1 C28_1 121.5(3) . . ?
C1_1 C2_1 C28_1 120.5(3) . . ?
C2_1 C3_1 C4_1 123.4(3) . . ?
C2_1 C3_1 H3_1 118.3 . . ?
C4_1 C3_1 H3_1 118.3 . . ?
C5_1 C4_1 C3_1 119.1(3) . . ?
C5_1 C4_1 H4_1 120.5 . . ?
C3_1 C4_1 H4_1 120.5 . . ?
C4_1 C5_1 C6_1 120.9(3) . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C5_1 C6_1 C7_1 115.2(3) . . ?
C5_1 C6_1 C1_1 119.9(3) . . ?
C7_1 C6_1 C1_1 124.9(3) . . ?
N1_1 C7_1 C6_1 130.0(3) . . ?
N1_1 C7_1 H7_1 115 . . ?
C6_1 C7_1 H7_1 115 . . ?
C7_1 N1_1 C8_1 114.7(2) . . ?
C7_1 N1_1 Zn1_1 119.4(2) . . ?
C8_1 N1_1 Zn1_1 125.85(18) . . ?
C13_1 C8_1 C9_1 120.7(3) . . ?
C13_1 C8_1 N1_1 119.4(3) . . ?
C9_1 C8_1 N1_1 119.9(3) . . ?
C10_1 C9_1 C8_1 118.0(3) . . ?
C10_1 C9_1 C32_1 119.4(3) . . ?
C8_1 C9_1 C32_1 122.6(3) . . ?
C11_1 C10_1 C9_1 122.8(3) . . ?
C11_1 C10_1 H10_1 118.6 . . ?
C9_1 C10_1 H10_1 118.6 . . ?
C10_1 C11_1 C12_1 117.6(3) . . ?
C10_1 C11_1 C14_1 121.2(3) . . ?
C12_1 C11_1 C14_1 121.1(3) . . ?
C11_1 C12_1 C13_1 122.4(3) . . ?
C11_1 C12_1 H12_1 118.8 . . ?
C13_1 C12_1 H12_1 118.8 . . ?
C8_1 C13_1 C12_1 118.4(3) . . ?
C8_1 C13_1 C34_1 121.5(3) . . ?
C12_1 C13_1 C34_1 120.1(3) . . ?
C11_1 C14_1 C15_1 114.4(3) . . ?
C11_1 C14_1 H14A_1 108.7 . . ?
C15_1 C14_1 H14A_1 108.7 . . ?
C11_1 C14_1 H14B_1 108.7 . . ?
C15_1 C14_1 H14B_1 108.7 . . ?
H14A_1 C14_1 H14B_1 107.6 . . ?
C16_1 C15_1 C20_1 117.7(3) . . ?
C16_1 C15_1 C14_1 121.0(3) . . ?
C20_1 C15_1 C14_1 121.2(3) . . ?
C15_1 C16_1 C17_1 122.4(3) . . ?
C15_1 C16_1 H16_1 118.8 . . ?
C17_1 C16_1 H16_1 118.8 . . ?
C18_1 C17_1 C16_1 118.1(3) . . ?
C18_1 C17_1 C36_1 123.3(3) . . ?
C16_1 C17_1 C36_1 118.6(3) . . ?
C17_1 C18_1 C19_1 121.3(3) . . ?
C17_1 C18_1 N2_1 119.9(3) . . ?
C19_1 C18_1 N2_1 118.7(3) . . ?
C20_1 C19_1 C18_1 117.8(3) . . ?
C20_1 C19_1 C38_1 118.4(3) . . ?
C18_1 C19_1 C38_1 123.8(3) . . ?
C21_1 N2_1 C18_1 115.5(3) . . ?
C21_1 N2_1 Zn1_2 119.0(2) . . ?
C18_1 N2_1 Zn1_2 125.20(19) . . ?
C19_1 C20_1 C15_1 122.8(3) . . ?
C19_1 C20_1 H20_1 118.6 . . ?
C15_1 C20_1 H20_1 118.6 . . ?
N2_1 C21_1 C22_1 129.1(3) . . ?
N2_1 C21_1 H21_1 115.5 . . ?
C22_1 C21_1 H21_1 115.5 . . ?
C27_1 C22_1 C23_1 120.4(3) . . ?
C27_1 C22_1 C21_1 114.5(3) . . ?
C23_1 C22_1 C21_1 124.9(3) . . ?
O2_1 C23_1 C22_1 122.0(3) . . ?
O2_1 C23_1 C24_1 119.6(3) . . ?
C22_1 C23_1 C24_1 118.4(3) . . ?
C23_1 O2_1 Zn1_2 127.9(2) . . ?
C25_1 C24_1 C23_1 118.1(3) . . ?
C25_1 C24_1 C40_1 121.6(3) . . ?
C23_1 C24_1 C40_1 120.4(3) . . ?
C24_1 C25_1 C26_1 123.4(3) . . ?
C24_1 C25_1 H25_1 118.3 . . ?
C26_1 C25_1 H25_1 118.3 . . ?
C27_1 C26_1 C25_1 119.3(4) . . ?
C27_1 C26_1 H26_1 120.3 . . ?
C25_1 C26_1 H26_1 120.3 . . ?
C26_1 C27_1 C22_1 120.4(4) . . ?
C26_1 C27_1 H27_1 119.8 . . ?
C22_1 C27_1 H27_1 119.8 . . ?
C30_1 C28_1 C29_1 107.4(3) . . ?
C30_1 C28_1 C2_1 111.8(3) . . ?
C29_1 C28_1 C2_1 110.7(3) . . ?
C30_1 C28_1 C31_1 108.0(3) . . ?
C29_1 C28_1 C31_1 109.8(3) . . ?
C2_1 C28_1 C31_1 109.0(3) . . ?
C28_1 C29_1 H29A_1 109.5 . . ?
C28_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C28_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C28_1 C30_1 H30A_1 109.5 . . ?
C28_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C28_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C28_1 C31_1 H31A_1 109.5 . . ?
C28_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
C28_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
C9_1 C32_1 C33_1 113.9(3) . . ?
C9_1 C32_1 H32A_1 108.8 . . ?
C33_1 C32_1 H32A_1 108.8 . . ?
C9_1 C32_1 H32B_1 108.8 . . ?
C33_1 C32_1 H32B_1 108.8 . . ?
H32A_1 C32_1 H32B_1 107.7 . . ?
C32_1 C33_1 H33A_1 109.5 . . ?
C32_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C32_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
C13_1 C34_1 C35_1 112.9(3) . . ?
C13_1 C34_1 H34A_1 109 . . ?
C35_1 C34_1 H34A_1 109 . . ?
C13_1 C34_1 H34B_1 109 . . ?
C35_1 C34_1 H34B_1 109 . . ?
H34A_1 C34_1 H34B_1 107.8 . . ?
C34_1 C35_1 H35A_1 109.5 . . ?
C34_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C34_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C17_1 C36_1 C37_1 113.2(3) . . ?
C17_1 C36_1 H36A_1 108.9 . . ?
C37_1 C36_1 H36A_1 108.9 . . ?
C17_1 C36_1 H36B_1 108.9 . . ?
C37_1 C36_1 H36B_1 108.9 . . ?
H36A_1 C36_1 H36B_1 107.7 . . ?
C36_1 C37_1 H37A_1 109.5 . . ?
C36_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C36_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C39_1 C38_1 C19_1 113.7(3) . . ?
C39_1 C38_1 H38A_1 108.8 . . ?
C19_1 C38_1 H38A_1 108.8 . . ?
C39_1 C38_1 H38B_1 108.8 . . ?
C19_1 C38_1 H38B_1 108.8 . . ?
H38A_1 C38_1 H38B_1 107.7 . . ?
C38_1 C39_1 H39A_1 109.5 . . ?
C38_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
C38_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C41_1 C40_1 C24_1 110.9(3) . . ?
C41_1 C40_1 C43_1 106.7(3) . . ?
C24_1 C40_1 C43_1 111.8(3) . . ?
C41_1 C40_1 C42_1 111.3(4) . . ?
C24_1 C40_1 C42_1 109.3(3) . . ?
C43_1 C40_1 C42_1 106.7(3) . . ?
C40_1 C41_1 H41A_1 109.5 . . ?
C40_1 C41_1 H41B_1 109.5 . . ?
H41A_1 C41_1 H41B_1 109.5 . . ?
C40_1 C41_1 H41C_1 109.5 . . ?
H41A_1 C41_1 H41C_1 109.5 . . ?
H41B_1 C41_1 H41C_1 109.5 . . ?
C40_1 C42_1 H42A_1 109.5 . . ?
C40_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C40_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C40_1 C43_1 H43A_1 109.5 . . ?
C40_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C40_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
O2_1 Zn1_2 O2_2 104.84(10) . . ?
O2_1 Zn1_2 N2_2 121.22(11) . . ?
O2_2 Zn1_2 N2_2 95.89(9) . . ?
O2_1 Zn1_2 N2_1 95.75(10) . . ?
O2_2 Zn1_2 N2_1 119.43(10) . . ?
N2_2 Zn1_2 N2_1 120.38(10) . . ?
C1_2 O1_2 Zn1_1 126.27(19) . . ?
O1_2 C1_2 C6_2 121.9(3) . . ?
O1_2 C1_2 C2_2 119.8(3) . . ?
C6_2 C1_2 C2_2 118.2(3) . . ?
C3_2 C2_2 C1_2 118.4(3) . . ?
C3_2 C2_2 C28_2 121.9(3) . . ?
C1_2 C2_2 C28_2 119.7(3) . . ?
C2_2 C3_2 C4_2 123.3(3) . . ?
C2_2 C3_2 H3_2 118.4 . . ?
C4_2 C3_2 H3_2 118.4 . . ?
C5_2 C4_2 C3_2 118.8(3) . . ?
C5_2 C4_2 H4_2 120.6 . . ?
C3_2 C4_2 H4_2 120.6 . . ?
C4_2 C5_2 C6_2 121.8(4) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 119.5(3) . . ?
C5_2 C6_2 C7_2 116.1(3) . . ?
C1_2 C6_2 C7_2 124.3(3) . . ?
N1_2 C7_2 C6_2 129.0(3) . . ?
N1_2 C7_2 H7_2 115.5 . . ?
C6_2 C7_2 H7_2 115.5 . . ?
C7_2 N1_2 C8_2 115.3(3) . . ?
C7_2 N1_2 Zn1_1 119.3(2) . . ?
C8_2 N1_2 Zn1_1 125.30(19) . . ?
C9_2 C8_2 C13_2 121.3(3) . . ?
C9_2 C8_2 N1_2 120.2(3) . . ?
C13_2 C8_2 N1_2 118.5(3) . . ?
C8_2 C9_2 C10_2 118.2(3) . . ?
C8_2 C9_2 C32_2 122.1(3) . . ?
C10_2 C9_2 C32_2 119.6(3) . . ?
C11_2 C10_2 C9_2 122.0(3) . . ?
C11_2 C10_2 H10_2 119 . . ?
C9_2 C10_2 H10_2 119 . . ?
C10_2 C11_2 C12_2 118.2(3) . . ?
C10_2 C11_2 C14_2 121.0(3) . . ?
C12_2 C11_2 C14_2 120.7(3) . . ?
C11_2 C12_2 C13_2 122.8(3) . . ?
C11_2 C12_2 H12_2 118.6 . . ?
C13_2 C12_2 H12_2 118.6 . . ?
C12_2 C13_2 C8_2 117.4(3) . . ?
C12_2 C13_2 C34_2 119.7(3) . . ?
C8_2 C13_2 C34_2 122.9(3) . . ?
C15_2 C14_2 C11_2 114.7(3) . . ?
C15_2 C14_2 H14A_2 108.6 . . ?
C11_2 C14_2 H14A_2 108.6 . . ?
C15_2 C14_2 H14B_2 108.6 . . ?
C11_2 C14_2 H14B_2 108.6 . . ?
H14A_2 C14_2 H14B_2 107.6 . . ?
C16_2 C15_2 C20_2 117.7(3) . . ?
C16_2 C15_2 C14_2 121.5(3) . . ?
C20_2 C15_2 C14_2 120.8(3) . . ?
C15_2 C16_2 C17_2 122.3(3) . . ?
C15_2 C16_2 H16_2 118.9 . . ?
C17_2 C16_2 H16_2 118.9 . . ?
C18_2 C17_2 C16_2 118.1(3) . . ?
C18_2 C17_2 C38B_2 119.0(6) . . ?
C16_2 C17_2 C38B_2 121.1(6) . . ?
C18_2 C17_2 C38_2 123.2(5) . . ?
C16_2 C17_2 C38_2 117.0(6) . . ?
C17_2 C18_2 C19_2 121.5(3) . . ?
C17_2 C18_2 N2_2 119.1(3) . . ?
C19_2 C18_2 N2_2 119.4(3) . . ?
C20_2 C19_2 C18_2 117.8(3) . . ?
C20_2 C19_2 C36_2 118.8(3) . . ?
C18_2 C19_2 C36_2 123.4(3) . . ?
C21_2 N2_2 C18_2 115.5(3) . . ?
C21_2 N2_2 Zn1_2 119.0(2) . . ?
C18_2 N2_2 Zn1_2 125.5(2) . . ?
C15_2 C20_2 C19_2 122.5(3) . . ?
C15_2 C20_2 H20_2 118.8 . . ?
C19_2 C20_2 H20_2 118.8 . . ?
N2_2 C21_2 C22_2 130.4(3) . . ?
N2_2 C21_2 H21_2 114.8 . . ?
C22_2 C21_2 H21_2 114.8 . . ?
C27_2 C22_2 C21_2 115.3(3) . . ?
C27_2 C22_2 C23_2 119.7(3) . . ?
C21_2 C22_2 C23_2 124.9(3) . . ?
O2_2 C23_2 C22_2 121.5(3) . . ?
O2_2 C23_2 C24_2 120.0(3) . . ?
C22_2 C23_2 C24_2 118.5(3) . . ?
C23_2 O2_2 Zn1_2 128.14(19) . . ?
C25_2 C24_2 C23_2 118.0(3) . . ?
C25_2 C24_2 C40_2 121.1(3) . . ?
C23_2 C24_2 C40_2 120.8(3) . . ?
C24_2 C25_2 C26_2 123.9(3) . . ?
C24_2 C25_2 H25_2 118.1 . . ?
C26_2 C25_2 H25_2 118.1 . . ?
C27_2 C26_2 C25_2 118.6(3) . . ?
C27_2 C26_2 H26_2 120.7 . . ?
C25_2 C26_2 H26_2 120.7 . . ?
C26_2 C27_2 C22_2 121.3(3) . . ?
C26_2 C27_2 H27_2 119.4 . . ?
C22_2 C27_2 H27_2 119.4 . . ?
C29_2 C28_2 C31_2 110.8(3) . . ?
C29_2 C28_2 C30_2 107.6(3) . . ?
C31_2 C28_2 C30_2 106.8(3) . . ?
C29_2 C28_2 C2_2 110.1(3) . . ?
C31_2 C28_2 C2_2 109.5(3) . . ?
C30_2 C28_2 C2_2 111.9(3) . . ?
C28_2 C29_2 H29A_2 109.5 . . ?
C28_2 C29_2 H29B_2 109.5 . . ?
H29A_2 C29_2 H29B_2 109.5 . . ?
C28_2 C29_2 H29C_2 109.5 . . ?
H29A_2 C29_2 H29C_2 109.5 . . ?
H29B_2 C29_2 H29C_2 109.5 . . ?
C28_2 C30_2 H30A_2 109.5 . . ?
C28_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
C28_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
C28_2 C31_2 H31A_2 109.5 . . ?
C28_2 C31_2 H31B_2 109.5 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
C28_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
C33B_2 C32_2 C9_2 119.1(6) . . ?
C33_2 C32_2 C9_2 117.0(4) . . ?
C33_2 C32_2 H32A_2 108 . . ?
C9_2 C32_2 H32A_2 108 . . ?
C33_2 C32_2 H32B_2 108 . . ?
C9_2 C32_2 H32B_2 108 . . ?
H32A_2 C32_2 H32B_2 107.3 . . ?
C33B_2 C32_2 H32C_2 107.5 . . ?
C9_2 C32_2 H32C_2 107.5 . . ?
C33B_2 C32_2 H32D_2 107.5 . . ?
C9_2 C32_2 H32D_2 107.5 . . ?
H32C_2 C32_2 H32D_2 107 . . ?
C32_2 C33_2 H33A_2 109.5 . . ?
C32_2 C33_2 H33B_2 109.5 . . ?
H33A_2 C33_2 H33B_2 109.5 . . ?
C32_2 C33_2 H33C_2 109.5 . . ?
H33A_2 C33_2 H33C_2 109.5 . . ?
H33B_2 C33_2 H33C_2 109.5 . . ?
C32_2 C33B_2 H33D_2 109.5 . . ?
C32_2 C33B_2 H33E_2 109.5 . . ?
H33D_2 C33B_2 H33E_2 109.5 . . ?
C32_2 C33B_2 H33F_2 109.5 . . ?
H33D_2 C33B_2 H33F_2 109.5 . . ?
H33E_2 C33B_2 H33F_2 109.5 . . ?
C13_2 C34_2 C35_2 114.5(2) . . ?
C13_2 C34_2 H34A_2 108.6 . . ?
C35_2 C34_2 H34A_2 108.6 . . ?
C13_2 C34_2 H34B_2 108.6 . . ?
C35_2 C34_2 H34B_2 108.6 . . ?
H34A_2 C34_2 H34B_2 107.6 . . ?
C34_2 C35_2 H35A_2 109.5 . . ?
C34_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
C34_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
C37_2 C36_2 C19_2 114.0(3) . . ?
C37_2 C36_2 H36A_2 108.8 . . ?
C19_2 C36_2 H36A_2 108.8 . . ?
C37_2 C36_2 H36B_2 108.8 . . ?
C19_2 C36_2 H36B_2 108.8 . . ?
H36A_2 C36_2 H36B_2 107.7 . . ?
C36_2 C37_2 H37A_2 109.5 . . ?
C36_2 C37_2 H37B_2 109.5 . . ?
H37A_2 C37_2 H37B_2 109.5 . . ?
C36_2 C37_2 H37C_2 109.5 . . ?
H37A_2 C37_2 H37C_2 109.5 . . ?
H37B_2 C37_2 H37C_2 109.5 . . ?
C39B_2 C38B_2 C17_2 124.2(9) . . ?
C39B_2 C38B_2 H38C_2 106.3 . . ?
C17_2 C38B_2 H38C_2 106.3 . . ?
C39B_2 C38B_2 H38D_2 106.3 . . ?
C17_2 C38B_2 H38D_2 106.3 . . ?
H38C_2 C38B_2 H38D_2 106.4 . . ?
C38B_2 C39B_2 H39D_2 109.5 . . ?
C38B_2 C39B_2 H39E_2 109.5 . . ?
H39D_2 C39B_2 H39E_2 109.5 . . ?
C38B_2 C39B_2 H39F_2 109.5 . . ?
H39D_2 C39B_2 H39F_2 109.5 . . ?
H39E_2 C39B_2 H39F_2 109.5 . . ?
C39_2 C38_2 C17_2 109.6(7) . . ?
C39_2 C38_2 H38A_2 109.8 . . ?
C17_2 C38_2 H38A_2 109.8 . . ?
C39_2 C38_2 H38B_2 109.8 . . ?
C17_2 C38_2 H38B_2 109.8 . . ?
H38A_2 C38_2 H38B_2 108.2 . . ?
C38_2 C39_2 H39A_2 109.5 . . ?
C38_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
C38_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C24_2 C40_2 C42_2 110.7(3) . . ?
C24_2 C40_2 C43_2 109.6(3) . . ?
C42_2 C40_2 C43_2 110.4(3) . . ?
C24_2 C40_2 C41_2 111.5(3) . . ?
C42_2 C40_2 C41_2 107.2(3) . . ?
C43_2 C40_2 C41_2 107.4(3) . . ?
C40_2 C41_2 H41A_2 109.5 . . ?
C40_2 C41_2 H41B_2 109.5 . . ?
H41A_2 C41_2 H41B_2 109.5 . . ?
C40_2 C41_2 H41C_2 109.5 . . ?
H41A_2 C41_2 H41C_2 109.5 . . ?
H41B_2 C41_2 H41C_2 109.5 . . ?
C40_2 C42_2 H42A_2 109.5 . . ?
C40_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C40_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C40_2 C43_2 H43A_2 109.5 . . ?
C40_2 C43_2 H43B_2 109.5 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
C40_2 C43_2 H43C_2 109.5 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
C1_3 O1_3 Zn1_3 125.87(18) . . ?
O1_3 Zn1_3 O1_4 105.67(9) . . ?
O1_3 Zn1_3 N1_4 128.82(10) . . ?
O1_4 Zn1_3 N1_4 96.85(10) . . ?
O1_3 Zn1_3 N1_3 94.34(10) . . ?
O1_4 Zn1_3 N1_3 117.58(9) . . ?
N1_4 Zn1_3 N1_3 114.94(10) . . ?
O1_3 C1_3 C6_3 122.1(3) . . ?
O1_3 C1_3 C2_3 119.2(3) . . ?
C6_3 C1_3 C2_3 118.8(3) . . ?
C3_3 C2_3 C1_3 117.6(3) . . ?
C3_3 C2_3 C28_3 122.2(3) . . ?
C1_3 C2_3 C28_3 120.3(3) . . ?
C2_3 C3_3 C4_3 123.9(3) . . ?
C2_3 C3_3 H3_3 118 . . ?
C4_3 C3_3 H3_3 118 . . ?
C5_3 C4_3 C3_3 119.0(3) . . ?
C5_3 C4_3 H4_3 120.5 . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C4_3 C5_3 C6_3 120.7(3) . . ?
C4_3 C5_3 H5_3 119.7 . . ?
C6_3 C5_3 H5_3 119.7 . . ?
C5_3 C6_3 C1_3 120.1(3) . . ?
C5_3 C6_3 C7_3 115.8(3) . . ?
C1_3 C6_3 C7_3 124.0(3) . . ?
N1_3 C7_3 C6_3 128.4(3) . . ?
N1_3 C7_3 H7_3 115.8 . . ?
C6_3 C7_3 H7_3 115.8 . . ?
C7_3 N1_3 C8_3 116.5(3) . . ?
C7_3 N1_3 Zn1_3 119.5(2) . . ?
C8_3 N1_3 Zn1_3 124.0(2) . . ?
C9_3 C8_3 C13_3 121.3(3) . . ?
C9_3 C8_3 N1_3 119.3(3) . . ?
C13_3 C8_3 N1_3 119.4(3) . . ?
C8_3 C9_3 C10_3 118.3(3) . . ?
C8_3 C9_3 C32_3 122.9(3) . . ?
C10_3 C9_3 C32_3 118.8(3) . . ?
C11_3 C10_3 C9_3 121.9(3) . . ?
C11_3 C10_3 H10_3 119.1 . . ?
C9_3 C10_3 H10_3 119.1 . . ?
C12_3 C11_3 C10_3 117.9(3) . . ?
C12_3 C11_3 C14_3 120.9(3) . . ?
C10_3 C11_3 C14_3 121.2(3) . . ?
C11_3 C12_3 C13_3 122.4(3) . . ?
C11_3 C12_3 H12_3 118.8 . . ?
C13_3 C12_3 H12_3 118.8 . . ?
C12_3 C13_3 C8_3 117.8(3) . . ?
C12_3 C13_3 C34_3 120.4(3) . . ?
C8_3 C13_3 C34_3 121.8(3) . . ?
C15_3 C14_3 C11_3 114.4(3) . . ?
C15_3 C14_3 H14A_3 108.7 . . ?
C11_3 C14_3 H14A_3 108.7 . . ?
C15_3 C14_3 H14B_3 108.7 . . ?
C11_3 C14_3 H14B_3 108.7 . . ?
H14A_3 C14_3 H14B_3 107.6 . . ?
C20_3 C15_3 C16_3 118.7(3) . . ?
C20_3 C15_3 C14_3 120.7(3) . . ?
C16_3 C15_3 C14_3 120.6(3) . . ?
C15_3 C16_3 C17_3 121.8(3) . . ?
C15_3 C16_3 H16_3 119.1 . . ?
C17_3 C16_3 H16_3 119.1 . . ?
C16_3 C17_3 C18_3 117.6(3) . . ?
C16_3 C17_3 C36_3 122.5(3) . . ?
C18_3 C17_3 C36_3 119.9(3) . . ?
C19_3 C18_3 C17_3 121.8(3) . . ?
C19_3 C18_3 N2_3 119.3(3) . . ?
C17_3 C18_3 N2_3 118.8(3) . . ?
C18_3 C19_3 C20_3 117.5(3) . . ?
C18_3 C19_3 C38_3 123.2(3) . . ?
C20_3 C19_3 C38_3 119.3(3) . . ?
C21_3 N2_3 C18_3 114.4(3) . . ?
C21_3 N2_3 Zn1_4 119.7(2) . . ?
C18_3 N2_3 Zn1_4 125.9(2) . . ?
C15_3 C20_3 C19_3 122.2(3) . . ?
C15_3 C20_3 H20_3 118.9 . . ?
C19_3 C20_3 H20_3 118.9 . . ?
N2_3 C21_3 C22_3 129.3(3) . . ?
N2_3 C21_3 H21_3 115.3 . . ?
C22_3 C21_3 H21_3 115.3 . . ?
C27_3 C22_3 C21_3 115.8(3) . . ?
C27_3 C22_3 C23_3 119.5(3) . . ?
C21_3 C22_3 C23_3 124.6(3) . . ?
O2_3 C23_3 C22_3 121.9(3) . . ?
O2_3 C23_3 C24_3 119.4(3) . . ?
C22_3 C23_3 C24_3 118.7(3) . . ?
C23_3 O2_3 Zn1_4 127.11(19) . . ?
C25_3 C24_3 C23_3 118.1(3) . . ?
C25_3 C24_3 C40_3 121.6(3) . . ?
C23_3 C24_3 C40_3 120.3(3) . . ?
C24_3 C25_3 C26_3 123.2(3) . . ?
C24_3 C25_3 H25_3 118.4 . . ?
C26_3 C25_3 H25_3 118.4 . . ?
C27_3 C26_3 C25_3 118.9(3) . . ?
C27_3 C26_3 H26_3 120.5 . . ?
C25_3 C26_3 H26_3 120.5 . . ?
C26_3 C27_3 C22_3 121.4(3) . . ?
C26_3 C27_3 H27_3 119.3 . . ?
C22_3 C27_3 H27_3 119.3 . . ?
C2_3 C28_3 C29_3 110.5(3) . . ?
C2_3 C28_3 C31_3 112.5(3) . . ?
C29_3 C28_3 C31_3 107.0(3) . . ?
C2_3 C28_3 C30_3 110.0(3) . . ?
C29_3 C28_3 C30_3 109.5(3) . . ?
C31_3 C28_3 C30_3 107.2(3) . . ?
C28_3 C29_3 H29A_3 109.5 . . ?
C28_3 C29_3 H29B_3 109.5 . . ?
H29A_3 C29_3 H29B_3 109.5 . . ?
C28_3 C29_3 H29C_3 109.5 . . ?
H29A_3 C29_3 H29C_3 109.5 . . ?
H29B_3 C29_3 H29C_3 109.5 . . ?
C28_3 C30_3 H30A_3 109.5 . . ?
C28_3 C30_3 H30B_3 109.5 . . ?
H30A_3 C30_3 H30B_3 109.5 . . ?
C28_3 C30_3 H30C_3 109.5 . . ?
H30A_3 C30_3 H30C_3 109.5 . . ?
H30B_3 C30_3 H30C_3 109.5 . . ?
C28_3 C31_3 H31A_3 109.5 . . ?
C28_3 C31_3 H31B_3 109.5 . . ?
H31A_3 C31_3 H31B_3 109.5 . . ?
C28_3 C31_3 H31C_3 109.5 . . ?
H31A_3 C31_3 H31C_3 109.5 . . ?
H31B_3 C31_3 H31C_3 109.5 . . ?
C33_3 C32_3 C9_3 112.6(3) . . ?
C33_3 C32_3 H32A_3 109.1 . . ?
C9_3 C32_3 H32A_3 109.1 . . ?
C33_3 C32_3 H32B_3 109.1 . . ?
C9_3 C32_3 H32B_3 109.1 . . ?
H32A_3 C32_3 H32B_3 107.8 . . ?
C32_3 C33_3 H33A_3 109.5 . . ?
C32_3 C33_3 H33B_3 109.5 . . ?
H33A_3 C33_3 H33B_3 109.5 . . ?
C32_3 C33_3 H33C_3 109.5 . . ?
H33A_3 C33_3 H33C_3 109.5 . . ?
H33B_3 C33_3 H33C_3 109.5 . . ?
C35_3 C34_3 C13_3 114.1(3) . . ?
C35_3 C34_3 H34A_3 108.7 . . ?
C13_3 C34_3 H34A_3 108.7 . . ?
C35_3 C34_3 H34B_3 108.7 . . ?
C13_3 C34_3 H34B_3 108.7 . . ?
H34A_3 C34_3 H34B_3 107.6 . . ?
C34_3 C35_3 H35A_3 109.5 . . ?
C34_3 C35_3 H35B_3 109.5 . . ?
H35A_3 C35_3 H35B_3 109.5 . . ?
C34_3 C35_3 H35C_3 109.5 . . ?
H35A_3 C35_3 H35C_3 109.5 . . ?
H35B_3 C35_3 H35C_3 109.5 . . ?
C17_3 C36_3 C37_3 116.0(3) . . ?
C17_3 C36_3 H36A_3 108.3 . . ?
C37_3 C36_3 H36A_3 108.3 . . ?
C17_3 C36_3 H36B_3 108.3 . . ?
C37_3 C36_3 H36B_3 108.3 . . ?
H36A_3 C36_3 H36B_3 107.4 . . ?
C36_3 C37_3 H37A_3 109.5 . . ?
C36_3 C37_3 H37B_3 109.5 . . ?
H37A_3 C37_3 H37B_3 109.5 . . ?
C36_3 C37_3 H37C_3 109.5 . . ?
H37A_3 C37_3 H37C_3 109.5 . . ?
H37B_3 C37_3 H37C_3 109.5 . . ?
C39_3 C38_3 C19_3 114.5(4) . . ?
C19_3 C38_3 C39B_3 119.4(6) . . ?
C39_3 C38_3 H38A_3 108.6 . . ?
C19_3 C38_3 H38A_3 108.6 . . ?
C39_3 C38_3 H38B_3 108.6 . . ?
C19_3 C38_3 H38B_3 108.6 . . ?
H38A_3 C38_3 H38B_3 107.6 . . ?
C19_3 C38_3 H38C_3 107.5 . . ?
C39B_3 C38_3 H38C_3 107.5 . . ?
C19_3 C38_3 H38D_3 107.5 . . ?
C39B_3 C38_3 H38D_3 107.5 . . ?
H38C_3 C38_3 H38D_3 107 . . ?
C38_3 C39_3 H39A_3 109.5 . . ?
C38_3 C39_3 H39B_3 109.5 . . ?
H39A_3 C39_3 H39B_3 109.5 . . ?
C38_3 C39_3 H39C_3 109.5 . . ?
H39A_3 C39_3 H39C_3 109.5 . . ?
H39B_3 C39_3 H39C_3 109.5 . . ?
C38_3 C39B_3 H39D_3 109.5 . . ?
C38_3 C39B_3 H39E_3 109.5 . . ?
H39D_3 C39B_3 H39E_3 109.5 . . ?
C38_3 C39B_3 H39F_3 109.5 . . ?
H39D_3 C39B_3 H39F_3 109.5 . . ?
H39E_3 C39B_3 H39F_3 109.5 . . ?
C24_3 C40_3 C41_3 111.6(3) . . ?
C24_3 C40_3 C43_3 110.7(2) . . ?
C41_3 C40_3 C43_3 106.8(3) . . ?
C24_3 C40_3 C42_3 110.1(3) . . ?
C41_3 C40_3 C42_3 107.7(3) . . ?
C43_3 C40_3 C42_3 109.7(3) . . ?
C40_3 C41_3 H41A_3 109.5 . . ?
C40_3 C41_3 H41B_3 109.5 . . ?
H41A_3 C41_3 H41B_3 109.5 . . ?
C40_3 C41_3 H41C_3 109.5 . . ?
H41A_3 C41_3 H41C_3 109.5 . . ?
H41B_3 C41_3 H41C_3 109.5 . . ?
C40_3 C42_3 H42A_3 109.5 . . ?
C40_3 C42_3 H42B_3 109.5 . . ?
H42A_3 C42_3 H42B_3 109.5 . . ?
C40_3 C42_3 H42C_3 109.5 . . ?
H42A_3 C42_3 H42C_3 109.5 . . ?
H42B_3 C42_3 H42C_3 109.5 . . ?
C40_3 C43_3 H43A_3 109.5 . . ?
C40_3 C43_3 H43B_3 109.5 . . ?
H43A_3 C43_3 H43B_3 109.5 . . ?
C40_3 C43_3 H43C_3 109.5 . . ?
H43A_3 C43_3 H43C_3 109.5 . . ?
H43B_3 C43_3 H43C_3 109.5 . . ?
O2_4 Zn1_4 O2_3 108.78(9) . . ?
O2_4 Zn1_4 N2_3 122.89(10) . . ?
O2_3 Zn1_4 N2_3 95.84(9) . . ?
O2_4 Zn1_4 N2_4 94.51(11) . . ?
O2_3 Zn1_4 N2_4 121.63(10) . . ?
N2_3 Zn1_4 N2_4 115.19(11) . . ?
C1_4 O1_4 Zn1_3 127.31(19) . . ?
O1_4 C1_4 C6_4 121.6(3) . . ?
O1_4 C1_4 C2_4 119.7(3) . . ?
C6_4 C1_4 C2_4 118.7(3) . . ?
C3_4 C2_4 C1_4 117.9(3) . . ?
C3_4 C2_4 C28_4 122.0(3) . . ?
C1_4 C2_4 C28_4 120.1(3) . . ?
C2_4 C3_4 C4_4 123.8(3) . . ?
C2_4 C3_4 H3_4 118.1 . . ?
C4_4 C3_4 H3_4 118.1 . . ?
C5_4 C4_4 C3_4 118.4(3) . . ?
C5_4 C4_4 H4_4 120.8 . . ?
C3_4 C4_4 H4_4 120.8 . . ?
C4_4 C5_4 C6_4 121.3(3) . . ?
C4_4 C5_4 H5_4 119.4 . . ?
C6_4 C5_4 H5_4 119.4 . . ?
C5_4 C6_4 C1_4 119.8(3) . . ?
C5_4 C6_4 C7_4 115.0(3) . . ?
C1_4 C6_4 C7_4 125.1(3) . . ?
N1_4 C7_4 C6_4 130.2(3) . . ?
N1_4 C7_4 H7_4 114.9 . . ?
C6_4 C7_4 H7_4 114.9 . . ?
C7_4 N1_4 C8_4 115.7(3) . . ?
C7_4 N1_4 Zn1_3 118.7(2) . . ?
C8_4 N1_4 Zn1_3 125.5(2) . . ?
C9_4 C8_4 C13_4 120.3(3) . . ?
C9_4 C8_4 N1_4 120.3(3) . . ?
C13_4 C8_4 N1_4 118.8(3) . . ?
C9_4 C8_4 C13B_4 116.0(5) . . ?
N1_4 C8_4 C13B_4 117.9(5) . . ?
C10_4 C9_4 C8_4 118.2(3) . . ?
C10_4 C9_4 C32_4 121.5(3) . . ?
C8_4 C9_4 C32_4 120.3(3) . . ?
C11_4 C10_4 C9_4 122.8(3) . . ?
C11_4 C10_4 H10_4 118.6 . . ?
C9_4 C10_4 H10_4 118.6 . . ?
C10_4 C11_4 C12_4 115.9(3) . . ?
C10_4 C11_4 C12B_4 118.8(5) . . ?
C10_4 C11_4 C14_4 122.4(3) . . ?
C12_4 C11_4 C14_4 121.3(3) . . ?
C12B_4 C11_4 C14_4 111.5(5) . . ?
C13_4 C12_4 C11_4 123.0(4) . . ?
C13_4 C12_4 H12_4 118.5 . . ?
C11_4 C12_4 H12_4 118.5 . . ?
C12_4 C13_4 C8_4 117.0(4) . . ?
C12_4 C13_4 C34_4 118.0(4) . . ?
C8_4 C13_4 C34_4 125.0(4) . . ?
C13B_4 C12B_4 C11_4 116.0(9) . . ?
C13B_4 C12B_4 H12B_4 122 . . ?
C11_4 C12B_4 H12B_4 122 . . ?
C12B_4 C13B_4 C34B_4 117.3(10) . . ?
C12B_4 C13B_4 C8_4 118.8(9) . . ?
C34B_4 C13B_4 C8_4 120.8(9) . . ?
C11_4 C14_4 C15_4 115.5(3) . . ?
C11_4 C14_4 H14A_4 108.4 . . ?
C15_4 C14_4 H14A_4 108.4 . . ?
C11_4 C14_4 H14B_4 108.4 . . ?
C15_4 C14_4 H14B_4 108.4 . . ?
H14A_4 C14_4 H14B_4 107.5 . . ?
C16_4 C15_4 C20_4 118.3(3) . . ?
C16_4 C15_4 C14_4 122.6(3) . . ?
C20_4 C15_4 C14_4 119.1(4) . . ?
C15_4 C16_4 C17_4 122.2(3) . . ?
C15_4 C16_4 H16_4 118.9 . . ?
C17_4 C16_4 H16_4 118.9 . . ?
C16_4 C17_4 C18_4 117.8(3) . . ?
C16_4 C17_4 C36_4 119.1(3) . . ?
C18_4 C17_4 C36_4 123.1(3) . . ?
C19_4 C18_4 C17_4 121.5(3) . . ?
C19_4 C18_4 N2_4 119.9(3) . . ?
C17_4 C18_4 N2_4 118.6(3) . . ?
C20_4 C19_4 C18_4 118.2(3) . . ?
C20_4 C19_4 C38_4 120.1(3) . . ?
C18_4 C19_4 C38_4 121.6(3) . . ?
C21_4 N2_4 C18_4 117.7(3) . . ?
C21_4 N2_4 Zn1_4 119.8(2) . . ?
C18_4 N2_4 Zn1_4 122.2(2) . . ?
C19_4 C20_4 C15_4 121.9(4) . . ?
C19_4 C20_4 H20_4 119 . . ?
C15_4 C20_4 H20_4 119 . . ?
N2_4 C21_4 C22_4 129.7(3) . . ?
N2_4 C21_4 H21_4 115.2 . . ?
C22_4 C21_4 H21_4 115.2 . . ?
C21_4 C22_4 C27_4 116.8(4) . . ?
C21_4 C22_4 C23_4 124.0(3) . . ?
C27_4 C22_4 C23_4 119.2(4) . . ?
O2_4 C23_4 C24_4 119.6(3) . . ?
O2_4 C23_4 C22_4 121.7(3) . . ?
C24_4 C23_4 C22_4 118.7(3) . . ?
C23_4 O2_4 Zn1_4 126.9(2) . . ?
C25_4 C24_4 C23_4 118.3(4) . . ?
C25_4 C24_4 C40_4 121.7(3) . . ?
C23_4 C24_4 C40_4 120.0(3) . . ?
C24_4 C25_4 C26_4 123.4(4) . . ?
C24_4 C25_4 H25_4 118.3 . . ?
C26_4 C25_4 H25_4 118.3 . . ?
C27_4 C26_4 C25_4 119.0(4) . . ?
C27_4 C26_4 H26_4 120.5 . . ?
C25_4 C26_4 H26_4 120.5 . . ?
C26_4 C27_4 C22_4 121.3(4) . . ?
C26_4 C27_4 H27_4 119.4 . . ?
C22_4 C27_4 H27_4 119.4 . . ?
C31_4 C28_4 C2_4 110.0(2) . . ?
C31_4 C28_4 C29_4 107.4(3) . . ?
C2_4 C28_4 C29_4 111.7(3) . . ?
C31_4 C28_4 C30_4 110.5(3) . . ?
C2_4 C28_4 C30_4 110.0(3) . . ?
C29_4 C28_4 C30_4 107.2(3) . . ?
C28_4 C29_4 H29A_4 109.5 . . ?
C28_4 C29_4 H29B_4 109.5 . . ?
H29A_4 C29_4 H29B_4 109.5 . . ?
C28_4 C29_4 H29C_4 109.5 . . ?
H29A_4 C29_4 H29C_4 109.5 . . ?
H29B_4 C29_4 H29C_4 109.5 . . ?
C28_4 C30_4 H30A_4 109.5 . . ?
C28_4 C30_4 H30B_4 109.5 . . ?
H30A_4 C30_4 H30B_4 109.5 . . ?
C28_4 C30_4 H30C_4 109.5 . . ?
H30A_4 C30_4 H30C_4 109.5 . . ?
H30B_4 C30_4 H30C_4 109.5 . . ?
C28_4 C31_4 H31A_4 109.5 . . ?
C28_4 C31_4 H31B_4 109.5 . . ?
H31A_4 C31_4 H31B_4 109.5 . . ?
C28_4 C31_4 H31C_4 109.5 . . ?
H31A_4 C31_4 H31C_4 109.5 . . ?
H31B_4 C31_4 H31C_4 109.5 . . ?
C33_4 C32_4 C9_4 116.3(3) . . ?
C9_4 C32_4 C33B_4 110.9(12) . . ?
C33_4 C32_4 H32A_4 108.2 . . ?
C9_4 C32_4 H32A_4 108.2 . . ?
C33_4 C32_4 H32B_4 108.2 . . ?
C9_4 C32_4 H32B_4 108.2 . . ?
H32A_4 C32_4 H32B_4 107.4 . . ?
C9_4 C32_4 H32C_4 109.5 . . ?
C33B_4 C32_4 H32C_4 109.5 . . ?
C9_4 C32_4 H32D_4 109.5 . . ?
C33B_4 C32_4 H32D_4 109.5 . . ?
H32C_4 C32_4 H32D_4 108 . . ?
C32_4 C33_4 H33A_4 109.5 . . ?
C32_4 C33_4 H33B_4 109.5 . . ?
H33A_4 C33_4 H33B_4 109.5 . . ?
C32_4 C33_4 H33C_4 109.5 . . ?
H33A_4 C33_4 H33C_4 109.5 . . ?
H33B_4 C33_4 H33C_4 109.5 . . ?
C32_4 C33B_4 H33D_4 109.5 . . ?
C32_4 C33B_4 H33E_4 109.5 . . ?
H33D_4 C33B_4 H33E_4 109.5 . . ?
C32_4 C33B_4 H33F_4 109.5 . . ?
H33D_4 C33B_4 H33F_4 109.5 . . ?
H33E_4 C33B_4 H33F_4 109.5 . . ?
C35_4 C34_4 C13_4 113.5(5) . . ?
C35_4 C34_4 H34A_4 108.9 . . ?
C13_4 C34_4 H34A_4 108.9 . . ?
C35_4 C34_4 H34B_4 108.9 . . ?
C13_4 C34_4 H34B_4 108.9 . . ?
H34A_4 C34_4 H34B_4 107.7 . . ?
C34_4 C35_4 H35A_4 109.5 . . ?
C34_4 C35_4 H35B_4 109.5 . . ?
H35A_4 C35_4 H35B_4 109.5 . . ?
C34_4 C35_4 H35C_4 109.5 . . ?
H35A_4 C35_4 H35C_4 109.5 . . ?
H35B_4 C35_4 H35C_4 109.5 . . ?
C35B_4 C34B_4 C13B_4 113.5(14) . . ?
C35B_4 C34B_4 H34C_4 108.9 . . ?
C13B_4 C34B_4 H34C_4 108.9 . . ?
C35B_4 C34B_4 H34D_4 108.9 . . ?
C13B_4 C34B_4 H34D_4 108.9 . . ?
H34C_4 C34B_4 H34D_4 107.7 . . ?
C34B_4 C35B_4 H35D_4 109.5 . . ?
C34B_4 C35B_4 H35E_4 109.5 . . ?
H35D_4 C35B_4 H35E_4 109.5 . . ?
C34B_4 C35B_4 H35F_4 109.5 . . ?
H35D_4 C35B_4 H35F_4 109.5 . . ?
H35E_4 C35B_4 H35F_4 109.5 . . ?
C17_4 C36_4 C37_4 113.3(3) . . ?
C17_4 C36_4 H36A_4 108.9 . . ?
C37_4 C36_4 H36A_4 108.9 . . ?
C17_4 C36_4 H36B_4 108.9 . . ?
C37_4 C36_4 H36B_4 108.9 . . ?
H36A_4 C36_4 H36B_4 107.7 . . ?
C36_4 C37_4 H37A_4 109.5 . . ?
C36_4 C37_4 H37B_4 109.5 . . ?
H37A_4 C37_4 H37B_4 109.5 . . ?
C36_4 C37_4 H37C_4 109.5 . . ?
H37A_4 C37_4 H37C_4 109.5 . . ?
H37B_4 C37_4 H37C_4 109.5 . . ?
C19_4 C38_4 C39_4 113.3(3) . . ?
C19_4 C38_4 H38A_4 108.9 . . ?
C39_4 C38_4 H38A_4 108.9 . . ?
C19_4 C38_4 H38B_4 108.9 . . ?
C39_4 C38_4 H38B_4 108.9 . . ?
H38A_4 C38_4 H38B_4 107.7 . . ?
C38_4 C39_4 H39A_4 109.5 . . ?
C38_4 C39_4 H39B_4 109.5 . . ?
H39A_4 C39_4 H39B_4 109.5 . . ?
C38_4 C39_4 H39C_4 109.5 . . ?
H39A_4 C39_4 H39C_4 109.5 . . ?
H39B_4 C39_4 H39C_4 109.5 . . ?
C42_4 C40_4 C43_4 107.7(3) . . ?
C42_4 C40_4 C41_4 109.4(3) . . ?
C43_4 C40_4 C41_4 107.6(3) . . ?
C42_4 C40_4 C24_4 111.1(3) . . ?
C43_4 C40_4 C24_4 112.0(3) . . ?
C41_4 C40_4 C24_4 108.9(3) . . ?
C40_4 C41_4 H41A_4 109.5 . . ?
C40_4 C41_4 H41B_4 109.5 . . ?
H41A_4 C41_4 H41B_4 109.5 . . ?
C40_4 C41_4 H41C_4 109.5 . . ?
H41A_4 C41_4 H41C_4 109.5 . . ?
H41B_4 C41_4 H41C_4 109.5 . . ?
C40_4 C42_4 H42A_4 109.5 . . ?
C40_4 C42_4 H42B_4 109.5 . . ?
H42A_4 C42_4 H42B_4 109.5 . . ?
C40_4 C42_4 H42C_4 109.5 . . ?
H42A_4 C42_4 H42C_4 109.5 . . ?
H42B_4 C42_4 H42C_4 109.5 . . ?
C40_4 C43_4 H43A_4 109.5 . . ?
C40_4 C43_4 H43B_4 109.5 . . ?
H43A_4 C43_4 H43B_4 109.5 . . ?
C40_4 C43_4 H43C_4 109.5 . . ?
H43A_4 C43_4 H43C_4 109.5 . . ?
H43B_4 C43_4 H43C_4 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1_1 O1_1 C1_1 C2_1 -174.6(2) . . . . ?
Zn1_1 O1_1 C1_1 C6_1 5.8(4) . . . . ?
O1_1 C1_1 C2_1 C3_1 -176.8(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 2.7(5) . . . . ?
O1_1 C1_1 C2_1 C28_1 3.0(5) . . . . ?
C6_1 C1_1 C2_1 C28_1 -177.4(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.6(5) . . . . ?
C28_1 C2_1 C3_1 C4_1 179.5(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.4(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.3(5) . . . . ?
C4_1 C5_1 C6_1 C7_1 -177.6(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.8(5) . . . . ?
O1_1 C1_1 C6_1 C5_1 176.7(3) . . . . ?
C2_1 C1_1 C6_1 C5_1 -2.9(4) . . . . ?
O1_1 C1_1 C6_1 C7_1 -5.0(5) . . . . ?
C2_1 C1_1 C6_1 C7_1 175.4(3) . . . . ?
C5_1 C6_1 C7_1 N1_1 179.0(3) . . . . ?
C1_1 C6_1 C7_1 N1_1 0.6(5) . . . . ?
C6_1 C7_1 N1_1 C8_1 179.7(3) . . . . ?
C6_1 C7_1 N1_1 Zn1_1 2.4(4) . . . . ?
C7_1 N1_1 C8_1 C13_1 109.7(3) . . . . ?
Zn1_1 N1_1 C8_1 C13_1 -73.2(3) . . . . ?
C7_1 N1_1 C8_1 C9_1 -71.1(3) . . . . ?
Zn1_1 N1_1 C8_1 C9_1 106.0(3) . . . . ?
C13_1 C8_1 C9_1 C10_1 -2.6(4) . . . . ?
N1_1 C8_1 C9_1 C10_1 178.3(3) . . . . ?
C13_1 C8_1 C9_1 C32_1 175.0(3) . . . . ?
N1_1 C8_1 C9_1 C32_1 -4.1(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 1.3(4) . . . . ?
C32_1 C9_1 C10_1 C11_1 -176.4(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.6(4) . . . . ?
C9_1 C10_1 C11_1 C14_1 -179.8(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.4(4) . . . . ?
C14_1 C11_1 C12_1 C13_1 179.0(3) . . . . ?
C9_1 C8_1 C13_1 C12_1 1.9(4) . . . . ?
N1_1 C8_1 C13_1 C12_1 -179.0(2) . . . . ?
C9_1 C8_1 C13_1 C34_1 179.9(3) . . . . ?
N1_1 C8_1 C13_1 C34_1 -0.9(4) . . . . ?
C11_1 C12_1 C13_1 C8_1 0.1(4) . . . . ?
C11_1 C12_1 C13_1 C34_1 -178.0(3) . . . . ?
C10_1 C11_1 C14_1 C15_1 -55.9(4) . . . . ?
C12_1 C11_1 C14_1 C15_1 123.7(3) . . . . ?
C11_1 C14_1 C15_1 C16_1 145.2(3) . . . . ?
C11_1 C14_1 C15_1 C20_1 -37.4(4) . . . . ?
C20_1 C15_1 C16_1 C17_1 0.1(4) . . . . ?
C14_1 C15_1 C16_1 C17_1 177.6(3) . . . . ?
C15_1 C16_1 C17_1 C18_1 -0.2(4) . . . . ?
C15_1 C16_1 C17_1 C36_1 -179.1(3) . . . . ?
C16_1 C17_1 C18_1 C19_1 0.5(4) . . . . ?
C36_1 C17_1 C18_1 C19_1 179.3(3) . . . . ?
C16_1 C17_1 C18_1 N2_1 177.9(3) . . . . ?
C36_1 C17_1 C18_1 N2_1 -3.3(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.5(4) . . . . ?
N2_1 C18_1 C19_1 C20_1 -178.0(3) . . . . ?
C17_1 C18_1 C19_1 C38_1 177.4(3) . . . . ?
N2_1 C18_1 C19_1 C38_1 -0.1(4) . . . . ?
C17_1 C18_1 N2_1 C21_1 121.6(3) . . . . ?
C19_1 C18_1 N2_1 C21_1 -60.9(4) . . . . ?
C17_1 C18_1 N2_1 Zn1_2 -64.0(3) . . . . ?
C19_1 C18_1 N2_1 Zn1_2 113.5(3) . . . . ?
C18_1 C19_1 C20_1 C15_1 0.4(5) . . . . ?
C38_1 C19_1 C20_1 C15_1 -177.7(3) . . . . ?
C16_1 C15_1 C20_1 C19_1 -0.1(5) . . . . ?
C14_1 C15_1 C20_1 C19_1 -177.6(3) . . . . ?
C18_1 N2_1 C21_1 C22_1 167.4(3) . . . . ?
Zn1_2 N2_1 C21_1 C22_1 -7.4(4) . . . . ?
N2_1 C21_1 C22_1 C27_1 -177.3(3) . . . . ?
N2_1 C21_1 C22_1 C23_1 -1.6(5) . . . . ?
C27_1 C22_1 C23_1 O2_1 178.5(3) . . . . ?
C21_1 C22_1 C23_1 O2_1 3.1(5) . . . . ?
C27_1 C22_1 C23_1 C24_1 -1.4(5) . . . . ?
C21_1 C22_1 C23_1 C24_1 -176.8(3) . . . . ?
C22_1 C23_1 O2_1 Zn1_2 5.7(5) . . . . ?
C24_1 C23_1 O2_1 Zn1_2 -174.4(2) . . . . ?
O2_1 C23_1 C24_1 C25_1 -178.2(3) . . . . ?
C22_1 C23_1 C24_1 C25_1 1.7(5) . . . . ?
O2_1 C23_1 C24_1 C40_1 1.8(5) . . . . ?
C22_1 C23_1 C24_1 C40_1 -178.3(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 -0.2(6) . . . . ?
C40_1 C24_1 C25_1 C26_1 179.8(4) . . . . ?
C24_1 C25_1 C26_1 C27_1 -1.6(7) . . . . ?
C25_1 C26_1 C27_1 C22_1 1.8(6) . . . . ?
C23_1 C22_1 C27_1 C26_1 -0.4(5) . . . . ?
C21_1 C22_1 C27_1 C26_1 175.5(3) . . . . ?
C3_1 C2_1 C28_1 C30_1 -2.6(5) . . . . ?
C1_1 C2_1 C28_1 C30_1 177.5(3) . . . . ?
C3_1 C2_1 C28_1 C29_1 -122.3(4) . . . . ?
C1_1 C2_1 C28_1 C29_1 57.8(4) . . . . ?
C3_1 C2_1 C28_1 C31_1 116.7(4) . . . . ?
C1_1 C2_1 C28_1 C31_1 -63.1(4) . . . . ?
C10_1 C9_1 C32_1 C33_1 -74.6(4) . . . . ?
C8_1 C9_1 C32_1 C33_1 107.9(3) . . . . ?
C8_1 C13_1 C34_1 C35_1 -87.5(4) . . . . ?
C12_1 C13_1 C34_1 C35_1 90.5(4) . . . . ?
C18_1 C17_1 C36_1 C37_1 114.6(3) . . . . ?
C16_1 C17_1 C36_1 C37_1 -66.6(4) . . . . ?
C20_1 C19_1 C38_1 C39_1 112.0(3) . . . . ?
C18_1 C19_1 C38_1 C39_1 -66.0(4) . . . . ?
C25_1 C24_1 C40_1 C41_1 119.3(4) . . . . ?
C23_1 C24_1 C40_1 C41_1 -60.7(4) . . . . ?
C25_1 C24_1 C40_1 C43_1 0.3(5) . . . . ?
C23_1 C24_1 C40_1 C43_1 -179.7(3) . . . . ?
C25_1 C24_1 C40_1 C42_1 -117.5(4) . . . . ?
C23_1 C24_1 C40_1 C42_1 62.4(5) . . . . ?
Zn1_1 O1_2 C1_2 C6_2 20.5(4) . . . . ?
Zn1_1 O1_2 C1_2 C2_2 -160.3(2) . . . . ?
O1_2 C1_2 C2_2 C3_2 -176.0(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 3.2(5) . . . . ?
O1_2 C1_2 C2_2 C28_2 6.3(5) . . . . ?
C6_2 C1_2 C2_2 C28_2 -174.4(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.9(6) . . . . ?
C28_2 C2_2 C3_2 C4_2 176.7(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.7(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 2.0(7) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.4(6) . . . . ?
C4_2 C5_2 C6_2 C7_2 178.5(4) . . . . ?
O1_2 C1_2 C6_2 C5_2 176.2(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -3.0(5) . . . . ?
O1_2 C1_2 C6_2 C7_2 -1.8(5) . . . . ?
C2_2 C1_2 C6_2 C7_2 179.0(3) . . . . ?
C5_2 C6_2 C7_2 N1_2 176.8(4) . . . . ?
C1_2 C6_2 C7_2 N1_2 -5.1(6) . . . . ?
C6_2 C7_2 N1_2 C8_2 171.4(3) . . . . ?
C6_2 C7_2 N1_2 Zn1_1 -6.5(5) . . . . ?
C7_2 N1_2 C8_2 C9_2 115.9(3) . . . . ?
Zn1_1 N1_2 C8_2 C9_2 -66.4(4) . . . . ?
C7_2 N1_2 C8_2 C13_2 -65.2(4) . . . . ?
Zn1_1 N1_2 C8_2 C13_2 112.5(3) . . . . ?
C13_2 C8_2 C9_2 C10_2 2.5(5) . . . . ?
N1_2 C8_2 C9_2 C10_2 -178.7(3) . . . . ?
C13_2 C8_2 C9_2 C32_2 -179.7(3) . . . . ?
N1_2 C8_2 C9_2 C32_2 -0.9(5) . . . . ?
C8_2 C9_2 C10_2 C11_2 -0.1(5) . . . . ?
C32_2 C9_2 C10_2 C11_2 -178.0(3) . . . . ?
C9_2 C10_2 C11_2 C12_2 -1.6(5) . . . . ?
C9_2 C10_2 C11_2 C14_2 176.6(3) . . . . ?
C10_2 C11_2 C12_2 C13_2 1.0(5) . . . . ?
C14_2 C11_2 C12_2 C13_2 -177.2(3) . . . . ?
C11_2 C12_2 C13_2 C8_2 1.2(4) . . . . ?
C11_2 C12_2 C13_2 C34_2 -177.9(3) . . . . ?
C9_2 C8_2 C13_2 C12_2 -2.9(4) . . . . ?
N1_2 C8_2 C13_2 C12_2 178.1(3) . . . . ?
C9_2 C8_2 C13_2 C34_2 176.1(3) . . . . ?
N1_2 C8_2 C13_2 C34_2 -2.8(4) . . . . ?
C10_2 C11_2 C14_2 C15_2 141.1(3) . . . . ?
C12_2 C11_2 C14_2 C15_2 -40.7(4) . . . . ?
C11_2 C14_2 C15_2 C16_2 131.3(3) . . . . ?
C11_2 C14_2 C15_2 C20_2 -47.9(4) . . . . ?
C20_2 C15_2 C16_2 C17_2 -1.3(6) . . . . ?
C14_2 C15_2 C16_2 C17_2 179.5(4) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.3(6) . . . . ?
C15_2 C16_2 C17_2 C38B_2 -164.5(6) . . . . ?
C15_2 C16_2 C17_2 C38_2 165.2(6) . . . . ?
C16_2 C17_2 C18_2 C19_2 2.7(6) . . . . ?
C38B_2 C17_2 C18_2 C19_2 167.3(5) . . . . ?
C38_2 C17_2 C18_2 C19_2 -161.8(6) . . . . ?
C16_2 C17_2 C18_2 N2_2 -179.1(3) . . . . ?
C38B_2 C17_2 C18_2 N2_2 -14.4(7) . . . . ?
C38_2 C17_2 C18_2 N2_2 16.5(7) . . . . ?
C17_2 C18_2 C19_2 C20_2 -3.5(5) . . . . ?
N2_2 C18_2 C19_2 C20_2 178.3(3) . . . . ?
C17_2 C18_2 C19_2 C36_2 173.4(3) . . . . ?
N2_2 C18_2 C19_2 C36_2 -4.8(5) . . . . ?
C17_2 C18_2 N2_2 C21_2 103.2(4) . . . . ?
C19_2 C18_2 N2_2 C21_2 -78.5(4) . . . . ?
C17_2 C18_2 N2_2 Zn1_2 -78.3(4) . . . . ?
C19_2 C18_2 N2_2 Zn1_2 100.0(3) . . . . ?
C16_2 C15_2 C20_2 C19_2 0.4(5) . . . . ?
C14_2 C15_2 C20_2 C19_2 179.7(3) . . . . ?
C18_2 C19_2 C20_2 C15_2 1.9(5) . . . . ?
C36_2 C19_2 C20_2 C15_2 -175.1(3) . . . . ?
C18_2 N2_2 C21_2 C22_2 178.9(3) . . . . ?
Zn1_2 N2_2 C21_2 C22_2 0.3(5) . . . . ?
N2_2 C21_2 C22_2 C27_2 179.7(3) . . . . ?
N2_2 C21_2 C22_2 C23_2 0.8(6) . . . . ?
C27_2 C22_2 C23_2 O2_2 178.5(3) . . . . ?
C21_2 C22_2 C23_2 O2_2 -2.6(5) . . . . ?
C27_2 C22_2 C23_2 C24_2 -2.3(4) . . . . ?
C21_2 C22_2 C23_2 C24_2 176.7(3) . . . . ?
C22_2 C23_2 O2_2 Zn1_2 3.1(4) . . . . ?
C24_2 C23_2 O2_2 Zn1_2 -176.1(2) . . . . ?
O2_2 C23_2 C24_2 C25_2 -178.8(3) . . . . ?
C22_2 C23_2 C24_2 C25_2 2.0(4) . . . . ?
O2_2 C23_2 C24_2 C40_2 1.7(4) . . . . ?
C22_2 C23_2 C24_2 C40_2 -177.5(3) . . . . ?
C23_2 C24_2 C25_2 C26_2 -0.5(5) . . . . ?
C40_2 C24_2 C25_2 C26_2 179.0(3) . . . . ?
C24_2 C25_2 C26_2 C27_2 -0.8(5) . . . . ?
C25_2 C26_2 C27_2 C22_2 0.5(5) . . . . ?
C21_2 C22_2 C27_2 C26_2 -178.0(3) . . . . ?
C23_2 C22_2 C27_2 C26_2 1.1(5) . . . . ?
C3_2 C2_2 C28_2 C29_2 118.4(4) . . . . ?
C1_2 C2_2 C28_2 C29_2 -64.1(4) . . . . ?
C3_2 C2_2 C28_2 C31_2 -119.6(4) . . . . ?
C1_2 C2_2 C28_2 C31_2 58.0(4) . . . . ?
C3_2 C2_2 C28_2 C30_2 -1.3(5) . . . . ?
C1_2 C2_2 C28_2 C30_2 176.3(3) . . . . ?
C8_2 C9_2 C32_2 C33B_2 123.4(6) . . . . ?
C10_2 C9_2 C32_2 C33B_2 -58.8(7) . . . . ?
C8_2 C9_2 C32_2 C33_2 -81.7(5) . . . . ?
C10_2 C9_2 C32_2 C33_2 96.0(5) . . . . ?
C12_2 C13_2 C34_2 C35_2 112.4(3) . . . . ?
C8_2 C13_2 C34_2 C35_2 -66.7(4) . . . . ?
C20_2 C19_2 C36_2 C37_2 -71.5(4) . . . . ?
C18_2 C19_2 C36_2 C37_2 111.6(4) . . . . ?
C18_2 C17_2 C38B_2 C39B_2 -82.6(14) . . . . ?
C16_2 C17_2 C38B_2 C39B_2 81.5(15) . . . . ?
C18_2 C17_2 C38_2 C39_2 -112.8(10) . . . . ?
C16_2 C17_2 C38_2 C39_2 82.6(11) . . . . ?
C25_2 C24_2 C40_2 C42_2 -119.2(3) . . . . ?
C23_2 C24_2 C40_2 C42_2 60.3(4) . . . . ?
C25_2 C24_2 C40_2 C43_2 118.8(3) . . . . ?
C23_2 C24_2 C40_2 C43_2 -61.7(4) . . . . ?
C25_2 C24_2 C40_2 C41_2 0.0(4) . . . . ?
C23_2 C24_2 C40_2 C41_2 179.5(3) . . . . ?
Zn1_3 O1_3 C1_3 C6_3 -20.8(4) . . . . ?
Zn1_3 O1_3 C1_3 C2_3 159.7(2) . . . . ?
O1_3 C1_3 C2_3 C3_3 179.5(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.1(4) . . . . ?
O1_3 C1_3 C2_3 C28_3 -2.4(4) . . . . ?
C6_3 C1_3 C2_3 C28_3 178.0(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.5(5) . . . . ?
C28_3 C2_3 C3_3 C4_3 -177.6(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.4(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.8(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.4(5) . . . . ?
C4_3 C5_3 C6_3 C7_3 -178.9(3) . . . . ?
O1_3 C1_3 C6_3 C5_3 -179.0(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.5(4) . . . . ?
O1_3 C1_3 C6_3 C7_3 -1.7(5) . . . . ?
C2_3 C1_3 C6_3 C7_3 177.8(3) . . . . ?
C5_3 C6_3 C7_3 N1_3 -171.7(3) . . . . ?
C1_3 C6_3 C7_3 N1_3 10.9(5) . . . . ?
C6_3 C7_3 N1_3 C8_3 -174.7(3) . . . . ?
C6_3 C7_3 N1_3 Zn1_3 3.1(4) . . . . ?
C7_3 N1_3 C8_3 C9_3 76.3(4) . . . . ?
Zn1_3 N1_3 C8_3 C9_3 -101.4(3) . . . . ?
C7_3 N1_3 C8_3 C13_3 -106.9(3) . . . . ?
Zn1_3 N1_3 C8_3 C13_3 75.4(3) . . . . ?
C13_3 C8_3 C9_3 C10_3 5.8(5) . . . . ?
N1_3 C8_3 C9_3 C10_3 -177.4(3) . . . . ?
C13_3 C8_3 C9_3 C32_3 -174.2(3) . . . . ?
N1_3 C8_3 C9_3 C32_3 2.6(5) . . . . ?
C8_3 C9_3 C10_3 C11_3 -1.0(5) . . . . ?
C32_3 C9_3 C10_3 C11_3 178.9(3) . . . . ?
C9_3 C10_3 C11_3 C12_3 -3.7(5) . . . . ?
C9_3 C10_3 C11_3 C14_3 173.6(3) . . . . ?
C10_3 C11_3 C12_3 C13_3 4.0(5) . . . . ?
C14_3 C11_3 C12_3 C13_3 -173.4(3) . . . . ?
C11_3 C12_3 C13_3 C8_3 0.5(5) . . . . ?
C11_3 C12_3 C13_3 C34_3 179.1(3) . . . . ?
C9_3 C8_3 C13_3 C12_3 -5.5(5) . . . . ?
N1_3 C8_3 C13_3 C12_3 177.7(3) . . . . ?
C9_3 C8_3 C13_3 C34_3 175.9(3) . . . . ?
N1_3 C8_3 C13_3 C34_3 -0.9(4) . . . . ?
C12_3 C11_3 C14_3 C15_3 -149.9(3) . . . . ?
C10_3 C11_3 C14_3 C15_3 32.9(5) . . . . ?
C11_3 C14_3 C15_3 C20_3 55.8(5) . . . . ?
C11_3 C14_3 C15_3 C16_3 -126.6(4) . . . . ?
C20_3 C15_3 C16_3 C17_3 3.8(5) . . . . ?
C14_3 C15_3 C16_3 C17_3 -173.9(3) . . . . ?
C15_3 C16_3 C17_3 C18_3 0.6(5) . . . . ?
C15_3 C16_3 C17_3 C36_3 179.0(3) . . . . ?
C16_3 C17_3 C18_3 C19_3 -5.8(5) . . . . ?
C36_3 C17_3 C18_3 C19_3 175.8(3) . . . . ?
C16_3 C17_3 C18_3 N2_3 173.7(3) . . . . ?
C36_3 C17_3 C18_3 N2_3 -4.8(4) . . . . ?
C17_3 C18_3 C19_3 C20_3 6.3(5) . . . . ?
N2_3 C18_3 C19_3 C20_3 -173.2(3) . . . . ?
C17_3 C18_3 C19_3 C38_3 -173.9(4) . . . . ?
N2_3 C18_3 C19_3 C38_3 6.6(5) . . . . ?
C19_3 C18_3 N2_3 C21_3 67.7(4) . . . . ?
C17_3 C18_3 N2_3 C21_3 -111.8(3) . . . . ?
C19_3 C18_3 N2_3 Zn1_4 -109.3(3) . . . . ?
C17_3 C18_3 N2_3 Zn1_4 71.2(3) . . . . ?
C16_3 C15_3 C20_3 C19_3 -3.2(6) . . . . ?
C14_3 C15_3 C20_3 C19_3 174.5(4) . . . . ?
C18_3 C19_3 C20_3 C15_3 -1.7(6) . . . . ?
C38_3 C19_3 C20_3 C15_3 178.5(4) . . . . ?
C18_3 N2_3 C21_3 C22_3 -177.4(3) . . . . ?
Zn1_4 N2_3 C21_3 C22_3 -0.2(4) . . . . ?
N2_3 C21_3 C22_3 C27_3 -176.3(3) . . . . ?
N2_3 C21_3 C22_3 C23_3 4.2(5) . . . . ?
C27_3 C22_3 C23_3 O2_3 -176.5(3) . . . . ?
C21_3 C22_3 C23_3 O2_3 3.0(5) . . . . ?
C27_3 C22_3 C23_3 C24_3 3.6(4) . . . . ?
C21_3 C22_3 C23_3 C24_3 -176.9(3) . . . . ?
C22_3 C23_3 O2_3 Zn1_4 -13.4(4) . . . . ?
C24_3 C23_3 O2_3 Zn1_4 166.5(2) . . . . ?
O2_3 C23_3 C24_3 C25_3 176.4(3) . . . . ?
C22_3 C23_3 C24_3 C25_3 -3.8(4) . . . . ?
O2_3 C23_3 C24_3 C40_3 -4.3(4) . . . . ?
C22_3 C23_3 C24_3 C40_3 175.5(3) . . . . ?
C23_3 C24_3 C25_3 C26_3 1.8(5) . . . . ?
C40_3 C24_3 C25_3 C26_3 -177.5(3) . . . . ?
C24_3 C25_3 C26_3 C27_3 0.5(5) . . . . ?
C25_3 C26_3 C27_3 C22_3 -0.7(5) . . . . ?
C21_3 C22_3 C27_3 C26_3 179.1(3) . . . . ?
C23_3 C22_3 C27_3 C26_3 -1.4(5) . . . . ?
C3_3 C2_3 C28_3 C29_3 -119.1(3) . . . . ?
C1_3 C2_3 C28_3 C29_3 62.9(4) . . . . ?
C3_3 C2_3 C28_3 C31_3 0.4(4) . . . . ?
C1_3 C2_3 C28_3 C31_3 -177.6(3) . . . . ?
C3_3 C2_3 C28_3 C30_3 119.9(3) . . . . ?
C1_3 C2_3 C28_3 C30_3 -58.2(4) . . . . ?
C8_3 C9_3 C32_3 C33_3 -102.2(4) . . . . ?
C10_3 C9_3 C32_3 C33_3 77.8(4) . . . . ?
C12_3 C13_3 C34_3 C35_3 -99.7(4) . . . . ?
C8_3 C13_3 C34_3 C35_3 78.8(4) . . . . ?
C16_3 C17_3 C36_3 C37_3 -7.4(5) . . . . ?
C18_3 C17_3 C36_3 C37_3 171.0(3) . . . . ?
C18_3 C19_3 C38_3 C39_3 -118.5(5) . . . . ?
C20_3 C19_3 C38_3 C39_3 61.3(6) . . . . ?
C18_3 C19_3 C38_3 C39B_3 -169.1(7) . . . . ?
C20_3 C19_3 C38_3 C39B_3 10.7(8) . . . . ?
C25_3 C24_3 C40_3 C41_3 3.5(4) . . . . ?
C23_3 C24_3 C40_3 C41_3 -175.8(3) . . . . ?
C25_3 C24_3 C40_3 C43_3 122.4(3) . . . . ?
C23_3 C24_3 C40_3 C43_3 -56.9(4) . . . . ?
C25_3 C24_3 C40_3 C42_3 -116.2(3) . . . . ?
C23_3 C24_3 C40_3 C42_3 64.6(4) . . . . ?
Zn1_3 O1_4 C1_4 C6_4 -5.2(4) . . . . ?
Zn1_3 O1_4 C1_4 C2_4 173.7(2) . . . . ?
O1_4 C1_4 C2_4 C3_4 178.5(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -2.6(4) . . . . ?
O1_4 C1_4 C2_4 C28_4 -2.0(4) . . . . ?
C6_4 C1_4 C2_4 C28_4 176.9(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.7(5) . . . . ?
C28_4 C2_4 C3_4 C4_4 -178.8(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.0(5) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.8(6) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.1(5) . . . . ?
C4_4 C5_4 C6_4 C7_4 178.5(3) . . . . ?
O1_4 C1_4 C6_4 C5_4 -178.3(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 2.8(5) . . . . ?
O1_4 C1_4 C6_4 C7_4 2.1(5) . . . . ?
C2_4 C1_4 C6_4 C7_4 -176.8(3) . . . . ?
C5_4 C6_4 C7_4 N1_4 179.7(3) . . . . ?
C1_4 C6_4 C7_4 N1_4 -0.7(6) . . . . ?
C6_4 C7_4 N1_4 C8_4 -174.9(3) . . . . ?
C6_4 C7_4 N1_4 Zn1_3 2.2(5) . . . . ?
C7_4 N1_4 C8_4 C9_4 -121.4(4) . . . . ?
Zn1_3 N1_4 C8_4 C9_4 61.7(4) . . . . ?
C7_4 N1_4 C8_4 C13_4 67.8(5) . . . . ?
Zn1_3 N1_4 C8_4 C13_4 -109.1(4) . . . . ?
C7_4 N1_4 C8_4 C13B_4 30.7(7) . . . . ?
Zn1_3 N1_4 C8_4 C13B_4 -146.2(6) . . . . ?
C13_4 C8_4 C9_4 C10_4 -13.9(6) . . . . ?
N1_4 C8_4 C9_4 C10_4 175.5(3) . . . . ?
C13B_4 C8_4 C9_4 C10_4 22.9(7) . . . . ?
C13_4 C8_4 C9_4 C32_4 166.4(4) . . . . ?
N1_4 C8_4 C9_4 C32_4 -4.2(5) . . . . ?
C13B_4 C8_4 C9_4 C32_4 -156.9(6) . . . . ?
C8_4 C9_4 C10_4 C11_4 -0.5(5) . . . . ?
C32_4 C9_4 C10_4 C11_4 179.2(4) . . . . ?
C9_4 C10_4 C11_4 C12_4 13.0(6) . . . . ?
C9_4 C10_4 C11_4 C12B_4 -26.2(8) . . . . ?
C9_4 C10_4 C11_4 C14_4 -174.0(3) . . . . ?
C10_4 C11_4 C12_4 C13_4 -12.1(7) . . . . ?
C14_4 C11_4 C12_4 C13_4 174.8(4) . . . . ?
C11_4 C12_4 C13_4 C8_4 -1.4(8) . . . . ?
C11_4 C12_4 C13_4 C34_4 -179.1(6) . . . . ?
C9_4 C8_4 C13_4 C12_4 14.6(7) . . . . ?
N1_4 C8_4 C13_4 C12_4 -174.7(4) . . . . ?
C9_4 C8_4 C13_4 C34_4 -167.8(5) . . . . ?
N1_4 C8_4 C13_4 C34_4 2.9(8) . . . . ?
C10_4 C11_4 C12B_4 C13B_4 27.4(13) . . . . ?
C14_4 C11_4 C12B_4 C13B_4 178.4(8) . . . . ?
C11_4 C12B_4 C13B_4 C34B_4 155.9(11) . . . . ?
C11_4 C12B_4 C13B_4 C8_4 -4.6(15) . . . . ?
C9_4 C8_4 C13B_4 C12B_4 -20.2(13) . . . . ?
N1_4 C8_4 C13B_4 C12B_4 -173.5(8) . . . . ?
C9_4 C8_4 C13B_4 C34B_4 -180.0(8) . . . . ?
N1_4 C8_4 C13B_4 C34B_4 26.7(13) . . . . ?
C10_4 C11_4 C14_4 C15_4 -114.1(4) . . . . ?
C12_4 C11_4 C14_4 C15_4 58.5(6) . . . . ?
C12B_4 C11_4 C14_4 C15_4 96.0(7) . . . . ?
C11_4 C14_4 C15_4 C16_4 22.2(5) . . . . ?
C11_4 C14_4 C15_4 C20_4 -159.4(3) . . . . ?
C20_4 C15_4 C16_4 C17_4 -1.5(5) . . . . ?
C14_4 C15_4 C16_4 C17_4 176.8(3) . . . . ?
C15_4 C16_4 C17_4 C18_4 -0.7(5) . . . . ?
C15_4 C16_4 C17_4 C36_4 177.7(3) . . . . ?
C16_4 C17_4 C18_4 C19_4 2.7(5) . . . . ?
C36_4 C17_4 C18_4 C19_4 -175.6(3) . . . . ?
C16_4 C17_4 C18_4 N2_4 -179.2(3) . . . . ?
C36_4 C17_4 C18_4 N2_4 2.5(5) . . . . ?
C17_4 C18_4 C19_4 C20_4 -2.5(5) . . . . ?
N2_4 C18_4 C19_4 C20_4 179.5(3) . . . . ?
C17_4 C18_4 C19_4 C38_4 179.3(3) . . . . ?
N2_4 C18_4 C19_4 C38_4 1.3(5) . . . . ?
C19_4 C18_4 N2_4 C21_4 -108.4(4) . . . . ?
C17_4 C18_4 N2_4 C21_4 73.5(4) . . . . ?
C19_4 C18_4 N2_4 Zn1_4 77.5(4) . . . . ?
C17_4 C18_4 N2_4 Zn1_4 -100.6(3) . . . . ?
C18_4 C19_4 C20_4 C15_4 0.2(5) . . . . ?
C38_4 C19_4 C20_4 C15_4 178.4(3) . . . . ?
C16_4 C15_4 C20_4 C19_4 1.8(5) . . . . ?
C14_4 C15_4 C20_4 C19_4 -176.6(3) . . . . ?
C18_4 N2_4 C21_4 C22_4 -173.9(3) . . . . ?
Zn1_4 N2_4 C21_4 C22_4 0.3(5) . . . . ?
N2_4 C21_4 C22_4 C27_4 -173.6(4) . . . . ?
N2_4 C21_4 C22_4 C23_4 7.7(6) . . . . ?
C21_4 C22_4 C23_4 O2_4 1.9(5) . . . . ?
C27_4 C22_4 C23_4 O2_4 -176.8(3) . . . . ?
C21_4 C22_4 C23_4 C24_4 -179.3(3) . . . . ?
C27_4 C22_4 C23_4 C24_4 2.0(5) . . . . ?
C24_4 C23_4 O2_4 Zn1_4 162.6(2) . . . . ?
C22_4 C23_4 O2_4 Zn1_4 -18.6(4) . . . . ?
O2_4 C23_4 C24_4 C25_4 177.5(3) . . . . ?
C22_4 C23_4 C24_4 C25_4 -1.4(5) . . . . ?
O2_4 C23_4 C24_4 C40_4 -2.3(5) . . . . ?
C22_4 C23_4 C24_4 C40_4 178.9(3) . . . . ?
C23_4 C24_4 C25_4 C26_4 -0.1(5) . . . . ?
C40_4 C24_4 C25_4 C26_4 179.6(3) . . . . ?
C24_4 C25_4 C26_4 C27_4 1.0(6) . . . . ?
C25_4 C26_4 C27_4 C22_4 -0.3(6) . . . . ?
C21_4 C22_4 C27_4 C26_4 -180.0(4) . . . . ?
C23_4 C22_4 C27_4 C26_4 -1.2(6) . . . . ?
C3_4 C2_4 C28_4 C31_4 -118.4(3) . . . . ?
C1_4 C2_4 C28_4 C31_4 62.1(4) . . . . ?
C3_4 C2_4 C28_4 C29_4 0.7(4) . . . . ?
C1_4 C2_4 C28_4 C29_4 -178.7(3) . . . . ?
C3_4 C2_4 C28_4 C30_4 119.7(3) . . . . ?
C1_4 C2_4 C28_4 C30_4 -59.8(4) . . . . ?
C10_4 C9_4 C32_4 C33_4 -0.9(6) . . . . ?
C8_4 C9_4 C32_4 C33_4 178.8(5) . . . . ?
C10_4 C9_4 C32_4 C33B_4 -74.1(16) . . . . ?
C8_4 C9_4 C32_4 C33B_4 105.6(15) . . . . ?
C12_4 C13_4 C34_4 C35_4 62.6(7) . . . . ?
C8_4 C13_4 C34_4 C35_4 -115.0(6) . . . . ?
C12B_4 C13B_4 C34B_4 C35B_4 -101.9(17) . . . . ?
C8_4 C13B_4 C34B_4 C35B_4 58.2(17) . . . . ?
C16_4 C17_4 C36_4 C37_4 75.9(4) . . . . ?
C18_4 C17_4 C36_4 C37_4 -105.8(4) . . . . ?
C20_4 C19_4 C38_4 C39_4 -93.8(4) . . . . ?
C18_4 C19_4 C38_4 C39_4 84.4(4) . . . . ?
C25_4 C24_4 C40_4 C42_4 125.2(3) . . . . ?
C23_4 C24_4 C40_4 C42_4 -55.0(4) . . . . ?
C25_4 C24_4 C40_4 C43_4 4.7(4) . . . . ?
C23_4 C24_4 C40_4 C43_4 -175.5(3) . . . . ?
C25_4 C24_4 C40_4 C41_4 -114.2(4) . . . . ?
C23_4 C24_4 C40_4 C41_4 65.6(4) . . . . ?


# END of CIF
_chemical_name_systematic        Zn2(L5)2
