# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_at1129_0m
_database_code_depnum_ccdc_archive 'CCDC 2264307'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2023-07-15 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_at1129_0m           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        223 Ang**3
RESPONSE: Formation of solvent accessible void is potentially due to solvent loss. Residual electron density is less than 1 e-  per A**3
;
# Added during the CSD deposition process: Saturday 15 July 2023 08:02 PM
# end Validation Reply Form

_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H41 Cl2 Mn2 N6 O6, F6 P'
_chemical_formula_sum            'C43 H41 Cl2 F6 Mn2 N6 O6 P'
_chemical_formula_weight         1063.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8542(7)
_cell_length_b                   25.7848(14)
_cell_length_c                   16.0771(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.415(2)
_cell_angle_gamma                90
_cell_volume                     4737.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7151
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1314 before and 0.0873 after correction.
The Ratio of minimum to maximum transmission is 0.7720.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1482
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62811
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.579
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.97
_diffrn_source_power             0.0485
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5520
_reflns_number_total             8827
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8827
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+1.1053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1372
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-O1
 0.02 with sigma of 0.89
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C20(H20A,H20B), C27(H27A,H27B),
 C28(H28A,H28B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C19(H19), C22(H22), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33),
  C36(H36), C37(H37), C38(H38), C39(H39)
3.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.73393(6) 0.42083(2) 0.22165(4) 0.02328(17) Uani 1 1 d . . . . .
Mn2 Mn 0.56459(6) 0.33278(2) 0.37570(4) 0.02209(17) Uani 1 1 d . . . . .
Cl1 Cl 1.30528(9) 0.48750(4) 0.51746(6) 0.0277(3) Uani 1 1 d . . . . .
Cl2 Cl 0.97118(10) 0.37061(4) 0.81100(6) 0.0347(3) Uani 1 1 d . . . . .
P1 P 0.88654(10) 0.16365(4) 0.25373(7) 0.0265(3) Uani 1 1 d . . . . .
F1 F 0.8616(2) 0.11167(10) 0.19855(17) 0.0459(7) Uani 1 1 d . . . . .
F2 F 1.0201(2) 0.16160(10) 0.24982(17) 0.0448(7) Uani 1 1 d . . . . .
F3 F 0.8548(3) 0.19698(11) 0.16693(16) 0.0511(8) Uani 1 1 d . . . . .
F4 F 0.9121(2) 0.21598(9) 0.30865(17) 0.0450(7) Uani 1 1 d . . . . .
F5 F 0.7538(2) 0.16519(10) 0.25754(16) 0.0401(7) Uani 1 1 d . . . . .
F6 F 0.9197(2) 0.13075(10) 0.34100(15) 0.0425(7) Uani 1 1 d . . . . .
O1 O 0.8256(2) 0.41789(10) 0.35728(16) 0.0228(6) Uani 1 1 d D . . . .
O2 O 0.7240(2) 0.37016(10) 0.44306(16) 0.0228(6) Uani 1 1 d . . . . .
O3 O 0.5869(3) 0.45149(11) 0.25509(17) 0.0310(7) Uani 1 1 d . . . . .
O4 O 0.4878(3) 0.40496(11) 0.33016(18) 0.0319(7) Uani 1 1 d . . . . .
O5 O 0.6696(3) 0.34791(12) 0.1797(2) 0.0463(9) Uani 1 1 d . . . . .
O6 O 0.5815(3) 0.30021(11) 0.26049(18) 0.0371(8) Uani 1 1 d . . . . .
N1 N 0.6777(3) 0.45860(13) 0.0888(2) 0.0270(8) Uani 1 1 d . . . . .
N2 N 0.8445(3) 0.49628(12) 0.22688(19) 0.0203(8) Uani 1 1 d . . . . .
N3 N 0.9122(3) 0.39492(13) 0.2062(2) 0.0303(9) Uani 1 1 d . . . . .
N4 N 0.6496(3) 0.26216(12) 0.4522(2) 0.0227(8) Uani 1 1 d . . . . .
N5 N 0.5263(3) 0.34045(12) 0.5120(2) 0.0215(8) Uani 1 1 d . . . . .
N6 N 0.3893(3) 0.29351(13) 0.3676(2) 0.0242(8) Uani 1 1 d . . . . .
C1 C 0.6248(4) 0.43555(18) 0.0138(3) 0.0343(11) Uani 1 1 d . . . . .
H1A H 0.607983 0.399533 0.014131 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5933(4) 0.4618(2) -0.0643(3) 0.0417(12) Uani 1 1 d . . . . .
H2 H 0.555561 0.444281 -0.116261 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6184(4) 0.5143(2) -0.0645(3) 0.0436(13) Uani 1 1 d . . . . .
H3 H 0.597227 0.533569 -0.116685 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6746(4) 0.53804(18) 0.0121(3) 0.0352(11) Uani 1 1 d . . . . .
H4 H 0.693924 0.573833 0.013052 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7025(4) 0.50954(16) 0.0871(3) 0.0269(10) Uani 1 1 d . . . . .
C6 C 0.7616(4) 0.53344(16) 0.1735(2) 0.0256(10) Uani 1 1 d . . . . .
H6A H 0.804039 0.565187 0.164707 0.031 Uiso 1 1 calc R U . . .
H6B H 0.701937 0.543347 0.203441 0.031 Uiso 1 1 calc R U . . .
C7 C 0.9449(4) 0.48634(15) 0.1905(3) 0.0251(10) Uani 1 1 d . . . . .
H7A H 1.007531 0.511881 0.214390 0.030 Uiso 1 1 calc R U . . .
H7B H 0.919702 0.491023 0.127146 0.030 Uiso 1 1 calc R U . . .
C8 C 0.9926(4) 0.43260(17) 0.2109(3) 0.0287(10) Uani 1 1 d . . . . .
C9 C 1.1113(4) 0.4216(2) 0.2302(3) 0.0402(12) Uani 1 1 d . . . . .
H9 H 1.166535 0.448649 0.232674 0.048 Uiso 1 1 calc R U . . .
C10 C 1.1483(5) 0.3709(2) 0.2458(3) 0.0576(17) Uani 1 1 d . . . . .
H10 H 1.229278 0.362673 0.259815 0.069 Uiso 1 1 calc R U . . .
C11 C 1.0654(6) 0.3320(2) 0.2408(3) 0.0568(17) Uani 1 1 d . . . . .
H11 H 1.088165 0.296675 0.250445 0.068 Uiso 1 1 calc R U . . .
C12 C 0.9508(5) 0.34607(18) 0.2215(3) 0.0432(14) Uani 1 1 d . . . . .
H12 H 0.894291 0.319531 0.218705 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8850(4) 0.51708(15) 0.3161(2) 0.0217(9) Uani 1 1 d . . . . .
H13A H 0.816487 0.521946 0.339508 0.026 Uiso 1 1 calc R U . . .
H13B H 0.921304 0.551486 0.314173 0.026 Uiso 1 1 calc R U . . .
C14 C 0.9724(4) 0.48198(15) 0.3760(2) 0.0212(9) Uani 1 1 d . . . . .
C15 C 0.9362(4) 0.43324(15) 0.3976(2) 0.0210(9) Uani 1 1 d . . . . .
C16 C 1.0129(4) 0.40190(15) 0.4582(2) 0.0203(9) Uani 1 1 d . . . . .
C17 C 1.1257(4) 0.41900(15) 0.4942(2) 0.0219(9) Uani 1 1 d . . . . .
H17 H 1.178652 0.398001 0.535253 0.026 Uiso 1 1 calc R U . . .
C18 C 1.1622(3) 0.46682(15) 0.4708(2) 0.0210(9) Uani 1 1 d . . . . .
C19 C 1.0861(4) 0.49846(15) 0.4126(2) 0.0217(9) Uani 1 1 d . . . . .
H19 H 1.111534 0.531296 0.397747 0.026 Uiso 1 1 calc R U . . .
C20 C 0.9715(4) 0.35084(15) 0.4874(3) 0.0232(9) Uani 1 1 d . . . . .
H20A H 0.922029 0.332443 0.436678 0.028 Uiso 1 1 calc R U . . .
H20B H 1.040270 0.328712 0.512918 0.028 Uiso 1 1 calc R U . . .
C21 C 0.9021(4) 0.35898(15) 0.5534(2) 0.0215(9) Uani 1 1 d . . . . .
C22 C 0.9591(4) 0.35894(15) 0.6409(3) 0.0259(10) Uani 1 1 d . . . . .
H22 H 1.040631 0.352005 0.659595 0.031 Uiso 1 1 calc R U . . .
C23 C 0.8964(4) 0.36910(15) 0.7013(2) 0.0250(10) Uani 1 1 d . . . . .
C24 C 0.7778(4) 0.37830(15) 0.6762(3) 0.0238(10) Uani 1 1 d . . . . .
H24 H 0.736431 0.385224 0.718097 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7190(4) 0.37737(14) 0.5889(2) 0.0216(9) Uani 1 1 d . . . . .
C26 C 0.7814(4) 0.36837(14) 0.5271(2) 0.0217(9) Uani 1 1 d . . . . .
C27 C 0.5887(4) 0.38611(15) 0.5596(2) 0.0225(9) Uani 1 1 d . . . . .
H27A H 0.558901 0.393080 0.610460 0.027 Uiso 1 1 calc R U . . .
H27B H 0.572377 0.416980 0.521679 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5572(4) 0.29195(15) 0.5627(2) 0.0236(10) Uani 1 1 d . . . . .
H28A H 0.485181 0.271275 0.557003 0.028 Uiso 1 1 calc R U . . .
H28B H 0.588429 0.301052 0.624340 0.028 Uiso 1 1 calc R U . . .
C29 C 0.6466(4) 0.25880(15) 0.5351(2) 0.0207(9) Uani 1 1 d . . . . .
C30 C 0.7174(4) 0.22499(16) 0.5920(3) 0.0286(10) Uani 1 1 d . . . . .
H30 H 0.714388 0.223873 0.650412 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7928(4) 0.19271(18) 0.5642(3) 0.0368(12) Uani 1 1 d . . . . .
H31 H 0.840942 0.168812 0.602806 0.044 Uiso 1 1 calc R U . . .
C32 C 0.7969(4) 0.19572(17) 0.4796(3) 0.0334(11) Uani 1 1 d . . . . .
H32 H 0.848598 0.174279 0.458719 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7241(4) 0.23076(15) 0.4257(3) 0.0285(10) Uani 1 1 d . . . . .
H33 H 0.726664 0.232766 0.367233 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3982(4) 0.35014(16) 0.4880(3) 0.0256(10) Uani 1 1 d . . . . .
H34A H 0.380253 0.383407 0.456536 0.031 Uiso 1 1 calc R U . . .
H34B H 0.369654 0.352037 0.540469 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3398(4) 0.30605(16) 0.4316(2) 0.0248(10) Uani 1 1 d . . . . .
C36 C 0.2470(4) 0.27830(17) 0.4460(3) 0.0309(11) Uani 1 1 d . . . . .
H36 H 0.214284 0.287871 0.491729 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2022(4) 0.23687(18) 0.3940(3) 0.0363(11) Uani 1 1 d . . . . .
H37 H 0.137810 0.217820 0.402915 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2523(4) 0.22325(18) 0.3285(3) 0.0337(11) Uani 1 1 d . . . . .
H38 H 0.223271 0.194707 0.291657 0.040 Uiso 1 1 calc R U . . .
C39 C 0.3466(4) 0.25262(16) 0.3180(3) 0.0280(10) Uani 1 1 d . . . . .
H39 H 0.382022 0.243126 0.273704 0.034 Uiso 1 1 calc R U . . .
C40 C 0.5121(4) 0.44654(16) 0.2980(2) 0.0243(10) Uani 1 1 d . . . . .
C41 C 0.4444(4) 0.49430(16) 0.3092(3) 0.0299(10) Uani 1 1 d . . . . .
H41A H 0.421880 0.491834 0.363480 0.045 Uiso 1 1 calc R U . . .
H41B H 0.373875 0.497035 0.260934 0.045 Uiso 1 1 calc R U . . .
H41C H 0.493260 0.525088 0.310465 0.045 Uiso 1 1 calc R U . . .
C42 C 0.6153(4) 0.30837(16) 0.1937(3) 0.0270(10) Uani 1 1 d . . . . .
C43 C 0.5916(4) 0.26705(16) 0.1263(3) 0.0336(11) Uani 1 1 d . . . . .
H43A H 0.519309 0.248754 0.126790 0.050 Uiso 1 1 calc R U . . .
H43B H 0.656897 0.242423 0.138238 0.050 Uiso 1 1 calc R U . . .
H43C H 0.582981 0.282839 0.069471 0.050 Uiso 1 1 calc R U . . .
H1 H 0.783(5) 0.395(2) 0.403(4) 0.089(19) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.164(3) . ?
Mn1 O3 2.110(3) . ?
Mn1 O5 2.073(3) . ?
Mn1 N1 2.280(3) . ?
Mn1 N2 2.335(3) . ?
Mn1 N3 2.293(4) . ?
Mn2 O2 2.141(3) . ?
Mn2 O4 2.115(3) . ?
Mn2 O6 2.091(3) . ?
Mn2 N4 2.277(3) . ?
Mn2 N5 2.361(3) . ?
Mn2 N6 2.284(3) . ?
Cl1 C18 1.746(4) . ?
Cl2 C23 1.751(4) . ?
P1 F1 1.591(3) . ?
P1 F2 1.603(3) . ?
P1 F3 1.596(3) . ?
P1 F4 1.597(3) . ?
P1 F5 1.591(3) . ?
P1 F6 1.597(3) . ?
O1 C15 1.358(5) . ?
O1 H1 1.16(6) . ?
O2 C26 1.343(5) . ?
O2 H1 1.25(6) . ?
O3 C40 1.266(4) . ?
O4 C40 1.257(5) . ?
O5 C42 1.258(5) . ?
O6 C42 1.259(5) . ?
N1 C1 1.342(5) . ?
N1 C5 1.348(5) . ?
N2 C6 1.473(5) . ?
N2 C7 1.482(5) . ?
N2 C13 1.486(5) . ?
N3 C8 1.348(5) . ?
N3 C12 1.340(5) . ?
N4 C29 1.346(5) . ?
N4 C33 1.348(5) . ?
N5 C27 1.489(5) . ?
N5 C28 1.484(5) . ?
N5 C34 1.485(5) . ?
N6 C35 1.351(5) . ?
N6 C39 1.338(5) . ?
C1 H1A 0.9500 . ?
C1 C2 1.387(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(6) . ?
C5 C6 1.510(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.499(6) . ?
C8 C9 1.388(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(7) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(5) . ?
C14 C15 1.401(5) . ?
C14 C19 1.387(6) . ?
C15 C16 1.399(5) . ?
C16 C17 1.381(5) . ?
C16 C20 1.522(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(5) . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(5) . ?
C21 C22 1.389(5) . ?
C21 C26 1.401(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(5) . ?
C23 C24 1.376(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(5) . ?
C25 C26 1.407(5) . ?
C25 C27 1.506(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.516(5) . ?
C29 C30 1.376(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(6) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.504(6) . ?
C35 C36 1.383(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.507(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.493(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 N1 154.49(12) . . ?
O1 Mn1 N2 82.31(10) . . ?
O1 Mn1 N3 82.46(11) . . ?
O3 Mn1 O1 89.07(10) . . ?
O3 Mn1 N1 91.32(11) . . ?
O3 Mn1 N2 99.92(11) . . ?
O3 Mn1 N3 170.05(12) . . ?
O5 Mn1 O1 109.81(12) . . ?
O5 Mn1 O3 99.52(13) . . ?
O5 Mn1 N1 95.28(13) . . ?
O5 Mn1 N2 157.20(11) . . ?
O5 Mn1 N3 88.31(13) . . ?
N1 Mn1 N2 72.49(12) . . ?
N1 Mn1 N3 94.08(12) . . ?
N3 Mn1 N2 73.85(12) . . ?
O2 Mn2 N4 83.26(11) . . ?
O2 Mn2 N5 81.64(11) . . ?
O2 Mn2 N6 153.58(11) . . ?
O4 Mn2 O2 91.13(11) . . ?
O4 Mn2 N4 168.12(11) . . ?
O4 Mn2 N5 94.38(11) . . ?
O4 Mn2 N6 93.97(12) . . ?
O6 Mn2 O2 110.44(12) . . ?
O6 Mn2 O4 100.39(11) . . ?
O6 Mn2 N4 91.39(11) . . ?
O6 Mn2 N5 160.54(12) . . ?
O6 Mn2 N6 94.11(12) . . ?
N4 Mn2 N5 74.49(11) . . ?
N4 Mn2 N6 86.63(12) . . ?
N6 Mn2 N5 72.14(11) . . ?
F1 P1 F2 89.42(14) . . ?
F1 P1 F3 90.02(15) . . ?
F1 P1 F4 179.58(15) . . ?
F1 P1 F5 90.18(14) . . ?
F1 P1 F6 90.48(15) . . ?
F3 P1 F2 89.37(15) . . ?
F3 P1 F4 89.68(15) . . ?
F3 P1 F6 179.28(18) . . ?
F4 P1 F2 90.28(14) . . ?
F5 P1 F2 179.55(16) . . ?
F5 P1 F3 90.85(15) . . ?
F5 P1 F4 90.12(14) . . ?
F5 P1 F6 89.66(14) . . ?
F6 P1 F2 90.12(15) . . ?
F6 P1 F4 89.81(15) . . ?
Mn1 O1 H1 118(3) . . ?
C15 O1 Mn1 129.3(2) . . ?
C15 O1 H1 112(3) . . ?
Mn2 O2 H1 121(3) . . ?
C26 O2 Mn2 129.5(2) . . ?
C26 O2 H1 110(3) . . ?
C40 O3 Mn1 147.9(3) . . ?
C40 O4 Mn2 140.2(3) . . ?
C42 O5 Mn1 147.0(3) . . ?
C42 O6 Mn2 144.6(3) . . ?
C1 N1 Mn1 127.1(3) . . ?
C1 N1 C5 117.8(4) . . ?
C5 N1 Mn1 115.1(3) . . ?
C6 N2 Mn1 103.9(2) . . ?
C6 N2 C7 111.3(3) . . ?
C6 N2 C13 108.8(3) . . ?
C7 N2 Mn1 110.1(2) . . ?
C7 N2 C13 110.8(3) . . ?
C13 N2 Mn1 111.7(2) . . ?
C8 N3 Mn1 116.2(3) . . ?
C12 N3 Mn1 122.2(3) . . ?
C12 N3 C8 117.8(4) . . ?
C29 N4 Mn2 117.5(2) . . ?
C29 N4 C33 117.8(4) . . ?
C33 N4 Mn2 122.9(3) . . ?
C27 N5 Mn2 110.5(2) . . ?
C28 N5 Mn2 111.0(2) . . ?
C28 N5 C27 111.6(3) . . ?
C28 N5 C34 111.8(3) . . ?
C34 N5 Mn2 102.0(2) . . ?
C34 N5 C27 109.6(3) . . ?
C35 N6 Mn2 115.0(3) . . ?
C39 N6 Mn2 125.3(3) . . ?
C39 N6 C35 118.1(3) . . ?
N1 C1 H1A 118.4 . . ?
N1 C1 C2 123.1(4) . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 122.2(4) . . ?
N2 C6 C5 110.2(3) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.7(3) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N3 C8 C7 115.8(4) . . ?
N3 C8 C9 121.6(4) . . ?
C9 C8 C7 122.6(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.9(5) . . ?
C12 C11 H11 121.1 . . ?
N3 C12 C11 124.3(5) . . ?
N3 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N2 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
N2 C13 C14 112.9(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C15 C14 C13 119.4(4) . . ?
C19 C14 C13 120.7(3) . . ?
C19 C14 C15 119.8(4) . . ?
O1 C15 C14 117.6(4) . . ?
O1 C15 C16 122.0(4) . . ?
C16 C15 C14 120.4(4) . . ?
C15 C16 C20 120.8(4) . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 C20 120.1(4) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 Cl1 119.4(3) . . ?
C19 C18 Cl1 119.7(3) . . ?
C19 C18 C17 120.9(4) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.5(4) . . ?
C18 C19 H19 120.2 . . ?
C16 C20 H20A 109.2 . . ?
C16 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C16 112.0(3) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 C26 119.2(4) . . ?
C26 C21 C20 120.8(4) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 Cl2 119.0(3) . . ?
C24 C23 Cl2 119.8(3) . . ?
C24 C23 C22 121.3(4) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 C27 120.7(3) . . ?
C26 C25 C27 119.4(4) . . ?
O2 C26 C21 120.9(3) . . ?
O2 C26 C25 119.0(4) . . ?
C21 C26 C25 120.1(4) . . ?
N5 C27 C25 111.8(3) . . ?
N5 C27 H27A 109.3 . . ?
N5 C27 H27B 109.3 . . ?
C25 C27 H27A 109.3 . . ?
C25 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
N5 C28 H28A 108.8 . . ?
N5 C28 H28B 108.8 . . ?
N5 C28 C29 113.9(3) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
N4 C29 C28 117.2(3) . . ?
N4 C29 C30 121.8(4) . . ?
C30 C29 C28 120.9(3) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.4(4) . . ?
C33 C32 H32 120.8 . . ?
N4 C33 C32 123.2(4) . . ?
N4 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
N5 C34 H34A 110.2 . . ?
N5 C34 H34B 110.2 . . ?
N5 C34 C35 107.7(3) . . ?
H34A C34 H34B 108.5 . . ?
C35 C34 H34A 110.2 . . ?
C35 C34 H34B 110.2 . . ?
N6 C35 C34 114.6(3) . . ?
N6 C35 C36 122.0(4) . . ?
C36 C35 C34 123.3(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.1(4) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.2(4) . . ?
C39 C38 H38 120.9 . . ?
N6 C39 C38 122.9(4) . . ?
N6 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
O3 C40 C41 117.1(4) . . ?
O4 C40 O3 125.5(4) . . ?
O4 C40 C41 117.4(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C42 O6 125.6(4) . . ?
O5 C42 C43 117.0(4) . . ?
O6 C42 C43 117.3(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
Mn1 O1 C15 C14 46.8(4) . . . . ?
Mn1 O1 C15 C16 -132.8(3) . . . . ?
Mn1 O3 C40 O4 -18.4(8) . . . . ?
Mn1 O3 C40 C41 163.4(4) . . . . ?
Mn1 O5 C42 O6 -5.5(9) . . . . ?
Mn1 O5 C42 C43 176.0(4) . . . . ?
Mn1 N1 C1 C2 179.8(3) . . . . ?
Mn1 N1 C5 C4 179.9(3) . . . . ?
Mn1 N1 C5 C6 -0.9(4) . . . . ?
Mn1 N2 C6 C5 -50.9(3) . . . . ?
Mn1 N2 C7 C8 -35.1(4) . . . . ?
Mn1 N2 C13 C14 66.8(3) . . . . ?
Mn1 N3 C8 C7 -23.3(4) . . . . ?
Mn1 N3 C8 C9 159.0(3) . . . . ?
Mn1 N3 C12 C11 -157.7(4) . . . . ?
Mn2 O2 C26 C21 131.8(3) . . . . ?
Mn2 O2 C26 C25 -49.7(5) . . . . ?
Mn2 O4 C40 O3 26.0(7) . . . . ?
Mn2 O4 C40 C41 -155.8(3) . . . . ?
Mn2 O6 C42 O5 7.4(9) . . . . ?
Mn2 O6 C42 C43 -174.2(4) . . . . ?
Mn2 N4 C29 C28 18.5(4) . . . . ?
Mn2 N4 C29 C30 -164.5(3) . . . . ?
Mn2 N4 C33 C32 164.1(3) . . . . ?
Mn2 N5 C27 C25 -70.8(3) . . . . ?
Mn2 N5 C28 C29 23.2(4) . . . . ?
Mn2 N5 C34 C35 56.4(3) . . . . ?
Mn2 N6 C35 C34 9.8(4) . . . . ?
Mn2 N6 C35 C36 -166.8(3) . . . . ?
Mn2 N6 C39 C38 165.9(3) . . . . ?
Cl1 C18 C19 C14 -179.7(3) . . . . ?
Cl2 C23 C24 C25 179.6(3) . . . . ?
O1 C15 C16 C17 177.5(3) . . . . ?
O1 C15 C16 C20 -5.3(5) . . . . ?
N1 C1 C2 C3 0.3(7) . . . . ?
N1 C5 C6 N2 36.8(5) . . . . ?
N2 C7 C8 N3 39.8(5) . . . . ?
N2 C7 C8 C9 -142.6(4) . . . . ?
N2 C13 C14 C15 -66.7(4) . . . . ?
N2 C13 C14 C19 116.2(4) . . . . ?
N3 C8 C9 C10 -0.6(6) . . . . ?
N4 C29 C30 C31 -1.1(7) . . . . ?
N5 C28 C29 N4 -28.4(5) . . . . ?
N5 C28 C29 C30 154.6(4) . . . . ?
N5 C34 C35 N6 -47.0(5) . . . . ?
N5 C34 C35 C36 129.5(4) . . . . ?
N6 C35 C36 C37 -0.4(7) . . . . ?
C1 N1 C5 C4 0.6(6) . . . . ?
C1 N1 C5 C6 179.8(4) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 N1 0.5(7) . . . . ?
C3 C4 C5 C6 -178.6(4) . . . . ?
C4 C5 C6 N2 -144.0(4) . . . . ?
C5 N1 C1 C2 -1.0(6) . . . . ?
C6 N2 C7 C8 -149.7(3) . . . . ?
C6 N2 C13 C14 -179.0(3) . . . . ?
C7 N2 C6 C5 67.6(4) . . . . ?
C7 N2 C13 C14 -56.4(4) . . . . ?
C7 C8 C9 C10 -178.1(4) . . . . ?
C8 N3 C12 C11 -0.6(7) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C10 C11 C12 N3 0.7(8) . . . . ?
C12 N3 C8 C7 178.2(3) . . . . ?
C12 N3 C8 C9 0.5(6) . . . . ?
C13 N2 C6 C5 -170.0(3) . . . . ?
C13 N2 C7 C8 89.0(4) . . . . ?
C13 C14 C15 O1 5.6(5) . . . . ?
C13 C14 C15 C16 -174.8(3) . . . . ?
C13 C14 C19 C18 176.4(3) . . . . ?
C14 C15 C16 C17 -2.1(5) . . . . ?
C14 C15 C16 C20 175.1(3) . . . . ?
C15 C14 C19 C18 -0.7(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C15 C16 C20 C21 -78.7(5) . . . . ?
C16 C17 C18 Cl1 179.9(3) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C16 C20 C21 C22 -91.2(4) . . . . ?
C16 C20 C21 C26 86.6(5) . . . . ?
C17 C16 C20 C21 98.5(4) . . . . ?
C17 C18 C19 C14 -1.1(5) . . . . ?
C19 C14 C15 O1 -177.3(3) . . . . ?
C19 C14 C15 C16 2.3(5) . . . . ?
C20 C16 C17 C18 -176.9(3) . . . . ?
C20 C21 C22 C23 176.7(3) . . . . ?
C20 C21 C26 O2 0.3(6) . . . . ?
C20 C21 C26 C25 -178.1(3) . . . . ?
C21 C22 C23 Cl2 -178.2(3) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C22 C21 C26 O2 178.1(3) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 -1.6(6) . . . . ?
C23 C24 C25 C27 178.6(4) . . . . ?
C24 C25 C26 O2 -176.7(3) . . . . ?
C24 C25 C26 C21 1.7(6) . . . . ?
C24 C25 C27 N5 -119.2(4) . . . . ?
C26 C21 C22 C23 -1.1(6) . . . . ?
C26 C25 C27 N5 61.0(4) . . . . ?
C27 N5 C28 C29 -100.6(4) . . . . ?
C27 N5 C34 C35 173.6(3) . . . . ?
C27 C25 C26 O2 3.0(5) . . . . ?
C27 C25 C26 C21 -178.5(3) . . . . ?
C28 N5 C27 C25 53.2(4) . . . . ?
C28 N5 C34 C35 -62.3(4) . . . . ?
C28 C29 C30 C31 175.7(4) . . . . ?
C29 N4 C33 C32 -0.2(6) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C30 C31 C32 C33 -0.7(7) . . . . ?
C31 C32 C33 N4 0.2(7) . . . . ?
C33 N4 C29 C28 -176.4(4) . . . . ?
C33 N4 C29 C30 0.6(6) . . . . ?
C34 N5 C27 C25 177.5(3) . . . . ?
C34 N5 C28 C29 136.4(3) . . . . ?
C34 C35 C36 C37 -176.7(4) . . . . ?
C35 N6 C39 C38 1.3(6) . . . . ?
C35 C36 C37 C38 0.8(7) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C37 C38 C39 N6 -0.9(7) . . . . ?
C39 N6 C35 C34 176.0(4) . . . . ?
C39 N6 C35 C36 -0.6(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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data_at1151_a
_database_code_depnum_ccdc_archive 'CCDC 2264309'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2023-07-15 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41.245 H40.491 Cl2 N6 O5 Zn2, 2(F6 P), 0.453(H2 O)'
_chemical_formula_sum            'C41.24 H41.39 Cl2 F12 N6 O5.45 P2 Zn2'
_chemical_formula_weight         1200.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7082(6)
_cell_length_b                   13.8145(6)
_cell_length_c                   14.4212(6)
_cell_angle_alpha                77.240(2)
_cell_angle_beta                 69.673(2)
_cell_angle_gamma                72.143(2)
_cell_volume                     2417.44(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      33.12
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1618 before and 0.0968 after correction.
The Ratio of minimum to maximum transmission is 0.8007.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1213
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            61834
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.867
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.93
_diffrn_source_power             0.0465
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6120
_reflns_number_total             9010
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9010
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+14.3176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1864
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2
 0.89 with sigma of 0.02
 O5A-C42A
 1.42 with sigma of 0.02
 P3-F13 \\sim P3-F14 \\sim P3-F15 \\sim P3-F16 \\sim P3-F17 \\sim P3-F18
 with sigma of 0.01
 F13-F16 \\sim F14-F17 \\sim F15-F18
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(P3) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P2) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) = Uanis(O5A) = Uanis(C42A)
4. Others
 Sof(O5A)=Sof(H5AA)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(1)
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(1)
 Sof(O6)=Sof(H6C)=Sof(H6D)=FVAR(2)
 Fixed Sof: P2(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) P3(0.5)
 F13(0.5) F14(0.5) F17(0.5) F15(0.5) F18(0.5) F16(0.5)
5.a Free rotating group:
 O6(H6C,H6D)
5.b Rotating group:
 O5(H5A,H5B)
5.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C32(H32A,H32B),
 C33(H33A,H33B), C34(H34A,H34B)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17), C22(H22), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C36(H36), C37(H37), C38(H38), C39(H39)
5.e Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C42A(H42A,H42B,H42C)
5.f Idealised tetrahedral OH refined as rotating group:
 O5A(H5AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C20 C 0.4938(5) 0.5727(4) 0.7276(4) 0.0295(12) Uani 1 1 d . . . . .
H20A H 0.472151 0.530969 0.694239 0.035 Uiso 1 1 calc R U . . .
H20B H 0.549700 0.603776 0.676780 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2071(5) 0.7162(5) 0.8468(5) 0.0362(14) Uani 1 1 d . . . . .
Zn1 Zn 0.80246(5) 0.63335(5) 0.75114(5) 0.02819(19) Uani 1 1 d . . . . .
Zn2 Zn 0.53091(6) 0.88803(5) 0.64059(5) 0.0330(2) Uani 1 1 d . . . . .
Cl1 Cl 0.51105(13) 0.23920(11) 0.98373(11) 0.0367(3) Uani 1 1 d . . . . .
Cl2 Cl 0.07901(13) 0.69413(15) 0.89199(15) 0.0531(5) Uani 1 1 d . . . . .
P2 P 0.9429(3) 0.0508(3) 0.8850(3) 0.0457(9) Uani 0.5 1 d . U P . .
P1 P 1.23174(13) 0.42479(14) 0.68196(14) 0.0419(4) Uani 1 1 d . . . . .
F1 F 1.3381(4) 0.3996(4) 0.7138(4) 0.0830(16) Uani 1 1 d . . . . .
F2 F 1.1617(3) 0.4607(3) 0.7886(3) 0.0521(10) Uani 1 1 d . . . . .
F3 F 1.2175(5) 0.3124(3) 0.7247(5) 0.0921(19) Uani 1 1 d . . . . .
F4 F 1.1236(3) 0.4525(3) 0.6503(3) 0.0423(9) Uani 1 1 d . . . . .
F5 F 1.2993(4) 0.3905(5) 0.5755(4) 0.0892(18) Uani 1 1 d . . . . .
F6 F 1.2425(4) 0.5388(4) 0.6408(3) 0.0661(13) Uani 1 1 d . . . . .
O1 O 0.6386(3) 0.6242(3) 0.8048(3) 0.0265(8) Uani 1 1 d . . . . .
O2 O 0.5086(3) 0.7710(3) 0.7470(3) 0.0272(8) Uani 1 1 d D . . . .
H2 H 0.555(5) 0.714(4) 0.763(6) 0.07(3) Uiso 1 1 d D . . . .
O3 O 0.7454(3) 0.7526(3) 0.6570(3) 0.0301(9) Uani 1 1 d . . . . .
O4 O 0.6740(3) 0.8400(3) 0.5387(3) 0.0307(9) Uani 1 1 d . . . . .
N1 N 0.7862(4) 0.7245(4) 0.8580(3) 0.0304(11) Uani 1 1 d . . . . .
N2 N 0.8282(4) 0.5169(4) 0.8785(4) 0.0321(11) Uani 1 1 d . . . . .
N3 N 0.8406(4) 0.4967(4) 0.6898(4) 0.0315(11) Uani 1 1 d . . . . .
N4 N 0.4415(4) 0.8563(4) 0.5647(3) 0.0348(12) Uani 1 1 d . . . . .
N5 N 0.3669(5) 0.9833(4) 0.7118(4) 0.0451(14) Uani 1 1 d . . . . .
N6 N 0.5676(5) 1.0101(4) 0.6727(4) 0.0447(14) Uani 1 1 d . . . . .
C1 C 0.7392(5) 0.8245(5) 0.8571(5) 0.0395(15) Uani 1 1 d . . . . .
H1 H 0.708983 0.859469 0.804935 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7329(6) 0.8794(5) 0.9299(5) 0.0496(18) Uani 1 1 d . . . . .
H2A H 0.701167 0.951084 0.926885 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7737(7) 0.8269(6) 1.0061(5) 0.0527(19) Uani 1 1 d . . . . .
H3 H 0.769520 0.862268 1.057422 0.063 Uiso 1 1 calc R U . . .
C4 C 0.8210(5) 0.7228(5) 1.0089(5) 0.0410(15) Uani 1 1 d . . . . .
H4 H 0.848904 0.685885 1.061952 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8269(5) 0.6734(5) 0.9323(4) 0.0337(13) Uani 1 1 d . . . . .
C6 C 0.8818(5) 0.5613(5) 0.9263(5) 0.0327(13) Uani 1 1 d . . . . .
H6A H 0.958444 0.553270 0.886822 0.039 Uiso 1 1 calc R U . . .
H6B H 0.878335 0.524535 0.994111 0.039 Uiso 1 1 calc R U . . .
F7 F 0.8630(8) 0.0873(7) 0.8237(8) 0.078(3) Uani 0.5 1 d . U P . .
C7 C 0.8961(5) 0.4217(5) 0.8377(5) 0.0352(14) Uani 1 1 d . . . . .
H7A H 0.884087 0.362463 0.889444 0.042 Uiso 1 1 calc R U . . .
H7B H 0.972625 0.422011 0.819230 0.042 Uiso 1 1 calc R U . . .
F8 F 0.9133(6) 0.1618(5) 0.9166(5) 0.0484(19) Uani 0.5 1 d . U P . .
C8 C 0.8715(5) 0.4098(5) 0.7472(5) 0.0362(14) Uani 1 1 d . . . . .
F9 F 1.0305(8) 0.0809(8) 0.7946(9) 0.088(3) Uani 0.5 1 d . U P . .
C9 C 0.8830(5) 0.3150(5) 0.7226(5) 0.0428(16) Uani 1 1 d . . . . .
H9 H 0.905716 0.254356 0.763852 0.051 Uiso 1 1 calc R U . . .
F10 F 0.9727(8) -0.0613(6) 0.8550(7) 0.070(3) Uani 0.5 1 d . U P . .
C10 C 0.8614(6) 0.3088(6) 0.6378(6) 0.0512(18) Uani 1 1 d . . . . .
H10 H 0.869745 0.243939 0.619669 0.061 Uiso 1 1 calc R U . . .
F11 F 0.8630(14) 0.0175(9) 0.9816(8) 0.133(6) Uani 0.5 1 d . U P . .
C11 C 0.8276(5) 0.3977(5) 0.5800(5) 0.0412(15) Uani 1 1 d . . . . .
H11 H 0.811348 0.395575 0.521712 0.049 Uiso 1 1 calc R U . . .
F12 F 1.0394(12) 0.0142(10) 0.9401(11) 0.116(4) Uani 0.5 1 d . U P . .
C12 C 0.8179(5) 0.4900(5) 0.6081(4) 0.0346(14) Uani 1 1 d . . . . .
H12 H 0.794108 0.551477 0.568271 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7247(4) 0.5048(4) 0.9529(4) 0.0290(12) Uani 1 1 d . . . . .
H13A H 0.684331 0.571470 0.978052 0.035 Uiso 1 1 calc R U . . .
H13B H 0.740073 0.454941 1.010097 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6542(4) 0.4694(4) 0.9143(4) 0.0242(11) Uani 1 1 d . . . . .
C15 C 0.6257(4) 0.3777(4) 0.9568(4) 0.0258(12) Uani 1 1 d . . . . .
H15 H 0.655176 0.333852 1.006539 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5529(5) 0.3507(4) 0.9253(4) 0.0281(12) Uani 1 1 d . . . . .
C17 C 0.5121(4) 0.4125(4) 0.8512(4) 0.0272(12) Uani 1 1 d . . . . .
H17 H 0.463832 0.392238 0.829996 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5406(4) 0.5039(4) 0.8073(4) 0.0268(12) Uani 1 1 d . . . . .
C19 C 0.6105(4) 0.5332(4) 0.8416(4) 0.0239(11) Uani 1 1 d . . . . .
C21 C 0.3974(4) 0.6571(4) 0.7703(4) 0.0273(12) Uani 1 1 d . . . . .
C22 C 0.2941(5) 0.6409(5) 0.8043(4) 0.0325(13) Uani 1 1 d . . . . .
H22 H 0.284019 0.577856 0.798068 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2179(5) 0.8109(5) 0.8541(4) 0.0355(14) Uani 1 1 d . . . . .
H24 H 0.156893 0.862645 0.882467 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3204(5) 0.8281(4) 0.8188(4) 0.0321(13) Uani 1 1 d . . . . .
C26 C 0.4101(5) 0.7516(4) 0.7800(4) 0.0277(12) Uani 1 1 d . . . . .
C27 C 0.4811(5) 0.7749(5) 0.5148(4) 0.0372(14) Uani 1 1 d . . . . .
H27 H 0.556935 0.750486 0.489419 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4167(6) 0.7248(6) 0.4986(5) 0.0489(17) Uani 1 1 d . . . . .
H28 H 0.446936 0.667795 0.461875 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3067(6) 0.7602(7) 0.5375(5) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.260365 0.726427 0.528663 0.070 Uiso 1 1 calc R U . . .
C30 C 0.2634(6) 0.8441(6) 0.5891(5) 0.055(2) Uani 1 1 d . . . . .
H30 H 0.187814 0.869404 0.615170 0.066 Uiso 1 1 calc R U . . .
C31 C 0.3339(5) 0.8905(6) 0.6016(5) 0.0466(18) Uani 1 1 d . . . . .
C32 C 0.2941(5) 0.9827(5) 0.6556(5) 0.051(2) Uani 1 1 d . . . . .
H32A H 0.288493 1.045521 0.606831 0.061 Uiso 1 1 calc R U . . .
H32B H 0.221401 0.983563 0.702576 0.061 Uiso 1 1 calc R U . . .
C33 C 0.3332(5) 0.9332(4) 0.8170(4) 0.0356(14) Uani 1 1 d . . . . .
H33A H 0.264222 0.976039 0.854569 0.043 Uiso 1 1 calc R U . . .
H33B H 0.387920 0.927225 0.849550 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3767(7) 1.0857(5) 0.7110(6) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.319802 1.116892 0.768264 0.071 Uiso 1 1 calc R U . . .
H34B H 0.365539 1.129009 0.649157 0.071 Uiso 1 1 calc R U . . .
C35 C 0.4839(7) 1.0845(5) 0.7167(5) 0.056(2) Uani 1 1 d . . . . .
C36 C 0.4996(10) 1.1587(6) 0.7553(6) 0.075(3) Uani 1 1 d . . . . .
H36 H 0.439930 1.209694 0.786881 0.090 Uiso 1 1 calc R U . . .
C37 C 0.6023(11) 1.1588(6) 0.7481(6) 0.083(4) Uani 1 1 d . . . . .
H37 H 0.614052 1.209663 0.774916 0.099 Uiso 1 1 calc R U . . .
C38 C 0.6886(8) 1.0842(6) 0.7013(5) 0.063(2) Uani 1 1 d . . . . .
H38 H 0.760127 1.083562 0.694894 0.075 Uiso 1 1 calc R U . . .
C39 C 0.6683(7) 1.0107(5) 0.6643(5) 0.052(2) Uani 1 1 d . . . . .
H39 H 0.726886 0.959300 0.632143 0.063 Uiso 1 1 calc R U . . .
C40 C 0.7534(5) 0.7792(4) 0.5661(4) 0.0297(13) Uani 1 1 d . . . . .
C41 C 0.8562(5) 0.7468(5) 0.4860(5) 0.0379(14) Uani 1 1 d . . . . .
H41A H 0.886492 0.805939 0.454420 0.057 Uiso 1 1 calc R U . . .
H41B H 0.842242 0.719527 0.435933 0.057 Uiso 1 1 calc R U . . .
H41C H 0.907294 0.693547 0.515190 0.057 Uiso 1 1 calc R U . . .
O5 O 0.9718(10) 0.6461(12) 0.6822(14) 0.0377(18) Uani 0.755(15) 1 d . . P A 1
H5A H 1.020107 0.586597 0.694041 0.057 Uiso 0.755(15) 1 d R U P A 1
H5B H 0.985243 0.689734 0.712012 0.057 Uiso 0.755(15) 1 d R U P A 1
O6 O 0.9871(12) 0.8330(12) 0.6939(12) 0.082(7) Uani 0.453(18) 1 d G . P B 1
H6C H 0.921454 0.838469 0.732858 0.123 Uiso 0.453(18) 1 d G U P B 1
H6D H 1.019510 0.768813 0.705904 0.123 Uiso 0.453(18) 1 d G U P B 1
O5A O 0.952(4) 0.638(4) 0.697(5) 0.0377(18) Uani 0.245(15) 1 d D . P A 2
H5AA H 0.987227 0.588415 0.664770 0.057 Uiso 0.245(15) 1 calc R U P A 2
C42A C 1.0067(18) 0.718(2) 0.662(2) 0.0377(18) Uani 0.245(15) 1 d D . P A 2
H42A H 1.035392 0.724343 0.589604 0.057 Uiso 0.245(15) 1 calc R U P A 2
H42B H 1.065849 0.701579 0.691207 0.057 Uiso 0.245(15) 1 calc R U P A 2
H42C H 0.956344 0.782792 0.682728 0.057 Uiso 0.245(15) 1 calc R U P A 2
P3 P 0.9840(4) -0.0280(4) 0.5434(4) 0.086(2) Uani 0.5 1 d D U P C -1
F13 F 1.0081(12) -0.0262(10) 0.6416(8) 0.122(5) Uani 0.5 1 d D U P C -1
F14 F 0.8931(9) -0.0781(12) 0.6212(13) 0.153(6) Uani 0.5 1 d D U P C -1
F17 F 1.0828(9) 0.0195(12) 0.4801(13) 0.132(6) Uani 0.5 1 d D U P C -1
F15 F 1.0618(11) -0.1397(9) 0.5384(14) 0.124(5) Uani 0.5 1 d D U P C -1
F18 F 0.9096(7) 0.0854(7) 0.5442(8) 0.066(3) Uani 0.5 1 d D U P C -1
F16 F 0.9421(16) -0.0406(12) 0.4578(14) 0.127(6) Uani 0.5 1 d D U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C18 1.514(7) . ?
C20 C21 1.514(8) . ?
C23 Cl2 1.746(6) . ?
C23 C22 1.376(9) . ?
C23 C24 1.390(9) . ?
Zn1 O1 2.141(4) . ?
Zn1 O3 2.032(4) . ?
Zn1 N1 2.110(5) . ?
Zn1 N2 2.210(5) . ?
Zn1 N3 2.105(5) . ?
Zn1 O5 2.231(10) . ?
Zn1 O5A 1.94(4) . ?
Zn2 O2 1.986(4) . ?
Zn2 O4 2.019(4) . ?
Zn2 N4 2.089(5) . ?
Zn2 N5 2.241(5) . ?
Zn2 N6 2.084(6) . ?
Cl1 C16 1.745(6) . ?
P2 F7 1.540(11) . ?
P2 F8 1.589(8) . ?
P2 F9 1.514(11) . ?
P2 F10 1.592(9) . ?
P2 F11 1.522(11) . ?
P2 F12 1.668(15) . ?
P1 F1 1.595(5) . ?
P1 F2 1.598(4) . ?
P1 F3 1.584(5) . ?
P1 F4 1.612(4) . ?
P1 F5 1.582(5) . ?
P1 F6 1.588(5) . ?
O1 C19 1.367(6) . ?
O2 H2 0.89(2) . ?
O2 C26 1.356(7) . ?
O3 C40 1.256(7) . ?
O4 C40 1.280(7) . ?
N1 C1 1.333(8) . ?
N1 C5 1.340(8) . ?
N2 C6 1.485(7) . ?
N2 C7 1.468(8) . ?
N2 C13 1.483(7) . ?
N3 C8 1.341(8) . ?
N3 C12 1.346(8) . ?
N4 C27 1.338(8) . ?
N4 C31 1.350(8) . ?
N5 C32 1.490(10) . ?
N5 C33 1.496(7) . ?
N5 C34 1.459(9) . ?
N6 C35 1.354(9) . ?
N6 C39 1.345(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(9) . ?
C2 H2A 0.9500 . ?
C2 C3 1.369(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(9) . ?
C5 C6 1.508(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(9) . ?
C8 C9 1.380(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(9) . ?
F12 F12 1.72(3) 2_757 ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.505(8) . ?
C14 C15 1.389(7) . ?
C14 C19 1.393(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(8) . ?
C16 C17 1.378(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(8) . ?
C18 C19 1.408(8) . ?
C21 C22 1.400(8) . ?
C21 C26 1.410(8) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.394(9) . ?
C25 C26 1.389(8) . ?
C25 C33 1.509(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(11) . ?
C31 C32 1.498(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.495(12) . ?
C35 C36 1.370(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.494(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O5 H5A 0.9090 . ?
O5 H5B 0.9054 . ?
O6 H6C 0.8702 . ?
O6 H6D 0.8703 . ?
O5A H5AA 0.8400 . ?
O5A C42A 1.425(19) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
P3 F13 1.567(8) . ?
P3 F14 1.583(8) . ?
P3 F17 1.587(8) . ?
P3 F15 1.584(8) . ?
P3 F18 1.585(7) . ?
P3 F16 1.592(7) . ?

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
H20A C20 H20B 107.9 . . ?
C18 C20 H20A 109.2 . . ?
C18 C20 H20B 109.2 . . ?
C18 C20 C21 112.0(5) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C22 C23 Cl2 119.7(5) . . ?
C22 C23 C24 121.8(6) . . ?
C24 C23 Cl2 118.5(5) . . ?
O1 Zn1 N2 86.84(16) . . ?
O1 Zn1 O5 175.1(5) . . ?
O3 Zn1 O1 82.57(14) . . ?
O3 Zn1 N1 95.20(17) . . ?
O3 Zn1 N2 166.75(17) . . ?
O3 Zn1 N3 108.57(17) . . ?
O3 Zn1 O5 93.6(5) . . ?
N1 Zn1 O1 95.27(16) . . ?
N1 Zn1 N2 77.82(18) . . ?
N1 Zn1 O5 88.1(5) . . ?
N2 Zn1 O5 97.4(5) . . ?
N3 Zn1 O1 87.54(16) . . ?
N3 Zn1 N1 156.22(19) . . ?
N3 Zn1 N2 78.77(18) . . ?
N3 Zn1 O5 90.9(4) . . ?
O5A Zn1 O1 177(2) . . ?
O5A Zn1 O3 97.0(19) . . ?
O5A Zn1 N1 87.5(19) . . ?
O5A Zn1 N2 94(2) . . ?
O5A Zn1 N3 90.0(16) . . ?
O2 Zn2 O4 107.30(15) . . ?
O2 Zn2 N4 93.34(17) . . ?
O2 Zn2 N5 91.28(17) . . ?
O2 Zn2 N6 118.15(18) . . ?
O4 Zn2 N4 94.60(18) . . ?
O4 Zn2 N5 160.85(17) . . ?
O4 Zn2 N6 96.2(2) . . ?
N4 Zn2 N5 79.4(2) . . ?
N6 Zn2 N4 141.5(2) . . ?
N6 Zn2 N5 78.4(2) . . ?
F7 P2 F8 91.4(5) . . ?
F7 P2 F10 89.3(5) . . ?
F7 P2 F12 173.9(7) . . ?
F8 P2 F10 179.1(5) . . ?
F8 P2 F12 88.9(6) . . ?
F9 P2 F7 90.2(7) . . ?
F9 P2 F8 88.9(5) . . ?
F9 P2 F10 91.6(6) . . ?
F9 P2 F11 174.2(9) . . ?
F9 P2 F12 83.7(7) . . ?
F10 P2 F12 90.5(6) . . ?
F11 P2 F7 95.6(9) . . ?
F11 P2 F8 90.6(5) . . ?
F11 P2 F10 88.7(6) . . ?
F11 P2 F12 90.5(9) . . ?
F1 P1 F2 89.6(3) . . ?
F1 P1 F4 178.9(3) . . ?
F2 P1 F4 89.7(2) . . ?
F3 P1 F1 91.3(3) . . ?
F3 P1 F2 89.5(3) . . ?
F3 P1 F4 89.6(3) . . ?
F3 P1 F6 178.4(3) . . ?
F5 P1 F1 91.4(3) . . ?
F5 P1 F2 178.9(3) . . ?
F5 P1 F3 90.9(3) . . ?
F5 P1 F4 89.3(2) . . ?
F5 P1 F6 90.3(3) . . ?
F6 P1 F1 89.7(3) . . ?
F6 P1 F2 89.2(2) . . ?
F6 P1 F4 89.3(2) . . ?
C19 O1 Zn1 122.4(3) . . ?
Zn2 O2 H2 131(5) . . ?
C26 O2 Zn2 117.4(3) . . ?
C26 O2 H2 107(5) . . ?
C40 O3 Zn1 141.0(4) . . ?
C40 O4 Zn2 120.6(3) . . ?
C1 N1 Zn1 125.7(4) . . ?
C1 N1 C5 119.7(5) . . ?
C5 N1 Zn1 114.6(4) . . ?
C6 N2 Zn1 104.1(3) . . ?
C7 N2 Zn1 107.2(4) . . ?
C7 N2 C6 113.1(5) . . ?
C7 N2 C13 113.3(5) . . ?
C13 N2 Zn1 111.4(3) . . ?
C13 N2 C6 107.4(4) . . ?
C8 N3 Zn1 115.7(4) . . ?
C8 N3 C12 118.5(5) . . ?
C12 N3 Zn1 124.6(4) . . ?
C27 N4 Zn2 120.2(4) . . ?
C27 N4 C31 118.7(6) . . ?
C31 N4 Zn2 115.4(5) . . ?
C32 N5 Zn2 108.2(4) . . ?
C32 N5 C33 111.7(5) . . ?
C33 N5 Zn2 105.8(4) . . ?
C34 N5 Zn2 107.8(4) . . ?
C34 N5 C32 113.2(6) . . ?
C34 N5 C33 109.8(5) . . ?
C35 N6 Zn2 117.0(5) . . ?
C39 N6 Zn2 122.9(5) . . ?
C39 N6 C35 119.4(7) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(6) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 C1 118.0(7) . . ?
C3 C2 H2A 121.0 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(6) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.3(6) . . ?
N1 C5 C6 116.5(5) . . ?
C4 C5 C6 122.2(6) . . ?
N2 C6 C5 109.6(5) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
N2 C7 C8 111.3(5) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N3 C8 C7 116.3(5) . . ?
N3 C8 C9 121.4(6) . . ?
C9 C8 C7 122.3(6) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(6) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(6) . . ?
C12 C11 H11 120.6 . . ?
P2 F12 F12 97.7(12) . 2_757 ?
N3 C12 C11 122.7(6) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N2 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
N2 C13 C14 114.8(5) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 C19 120.1(5) . . ?
C19 C14 C13 119.5(5) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(5) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 Cl1 118.9(4) . . ?
C17 C16 Cl1 120.2(4) . . ?
C17 C16 C15 120.9(5) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C20 120.8(5) . . ?
C17 C18 C19 118.4(5) . . ?
C19 C18 C20 120.7(5) . . ?
O1 C19 C14 117.6(5) . . ?
O1 C19 C18 121.7(5) . . ?
C14 C19 C18 120.7(5) . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 C26 118.9(5) . . ?
C26 C21 C20 120.9(5) . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.4(6) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C33 119.5(5) . . ?
C26 C25 C24 120.9(6) . . ?
C26 C25 C33 119.5(5) . . ?
O2 C26 C21 120.9(5) . . ?
O2 C26 C25 119.2(5) . . ?
C25 C26 C21 119.9(5) . . ?
N4 C27 H27 118.6 . . ?
N4 C27 C28 122.9(6) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 H28 121.1 . . ?
C27 C28 C29 117.7(7) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(8) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.9(7) . . ?
C31 C30 H30 121.1 . . ?
N4 C31 C30 122.1(7) . . ?
N4 C31 C32 116.3(7) . . ?
C30 C31 C32 121.6(6) . . ?
N5 C32 C31 111.9(5) . . ?
N5 C32 H32A 109.2 . . ?
N5 C32 H32B 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N5 C33 C25 110.2(5) . . ?
N5 C33 H33A 109.6 . . ?
N5 C33 H33B 109.6 . . ?
C25 C33 H33A 109.6 . . ?
C25 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N5 C34 H34A 109.1 . . ?
N5 C34 H34B 109.1 . . ?
N5 C34 C35 112.5(6) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
N6 C35 C34 115.6(7) . . ?
N6 C35 C36 121.2(9) . . ?
C36 C35 C34 122.9(8) . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.5(8) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(8) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.5(10) . . ?
C39 C38 H38 120.7 . . ?
N6 C39 C38 121.7(8) . . ?
N6 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
O3 C40 O4 120.6(5) . . ?
O3 C40 C41 122.1(5) . . ?
O4 C40 C41 117.2(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Zn1 O5 H5A 112.3 . . ?
Zn1 O5 H5B 110.7 . . ?
H5A O5 H5B 101.9 . . ?
H6C O6 H6D 104.5 . . ?
Zn1 O5A H5AA 109.1 . . ?
C42A O5A Zn1 135(4) . . ?
C42A O5A H5AA 109.5 . . ?
O5A C42A H42A 109.5 . . ?
O5A C42A H42B 109.5 . . ?
O5A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
F13 P3 F14 81.1(10) . . ?
F13 P3 F17 89.8(9) . . ?
F13 P3 F15 87.8(8) . . ?
F13 P3 F18 93.3(6) . . ?
F13 P3 F16 168.9(9) . . ?
F14 P3 F17 170.7(11) . . ?
F14 P3 F15 87.8(9) . . ?
F14 P3 F18 94.5(7) . . ?
F14 P3 F16 87.8(11) . . ?
F17 P3 F16 101.3(9) . . ?
F15 P3 F17 90.0(9) . . ?
F15 P3 F18 177.6(8) . . ?
F15 P3 F16 91.3(8) . . ?
F18 P3 F17 87.9(7) . . ?
F18 P3 F16 88.0(7) . . ?

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
C20 C18 C19 O1 0.1(8) . . . . ?
C20 C18 C19 C14 -179.4(5) . . . . ?
C20 C21 C22 C23 177.3(5) . . . . ?
C20 C21 C26 O2 3.1(8) . . . . ?
C20 C21 C26 C25 179.6(5) . . . . ?
C23 C24 C25 C26 -1.9(8) . . . . ?
C23 C24 C25 C33 174.3(5) . . . . ?
Zn1 O1 C19 C14 50.6(6) . . . . ?
Zn1 O1 C19 C18 -129.0(4) . . . . ?
Zn1 O3 C40 O4 149.7(4) . . . . ?
Zn1 O3 C40 C41 -33.7(9) . . . . ?
Zn1 N1 C1 C2 -179.2(5) . . . . ?
Zn1 N1 C5 C4 -179.2(5) . . . . ?
Zn1 N1 C5 C6 2.7(7) . . . . ?
Zn1 N2 C6 C5 43.6(5) . . . . ?
Zn1 N2 C7 C8 -34.6(6) . . . . ?
Zn1 N2 C13 C14 61.4(5) . . . . ?
Zn1 N3 C8 C7 -11.7(7) . . . . ?
Zn1 N3 C8 C9 170.1(5) . . . . ?
Zn1 N3 C12 C11 -168.8(5) . . . . ?
Zn2 O2 C26 C21 118.7(5) . . . . ?
Zn2 O2 C26 C25 -57.8(6) . . . . ?
Zn2 O4 C40 O3 -3.8(7) . . . . ?
Zn2 O4 C40 C41 179.5(4) . . . . ?
Zn2 N4 C27 C28 152.7(5) . . . . ?
Zn2 N4 C31 C30 -153.6(5) . . . . ?
Zn2 N4 C31 C32 27.4(7) . . . . ?
Zn2 N5 C32 C31 23.9(6) . . . . ?
Zn2 N5 C33 C25 -65.2(6) . . . . ?
Zn2 N5 C34 C35 -30.1(7) . . . . ?
Zn2 N6 C35 C34 -16.5(7) . . . . ?
Zn2 N6 C35 C36 169.2(5) . . . . ?
Zn2 N6 C39 C38 -169.2(5) . . . . ?
Cl1 C16 C17 C18 176.9(4) . . . . ?
Cl2 C23 C22 C21 -178.3(4) . . . . ?
Cl2 C23 C24 C25 179.5(4) . . . . ?
N1 C1 C2 C3 -2.1(11) . . . . ?
N1 C5 C6 N2 -33.1(7) . . . . ?
N2 C7 C8 N3 32.4(7) . . . . ?
N2 C7 C8 C9 -149.4(6) . . . . ?
N2 C13 C14 C15 119.3(6) . . . . ?
N2 C13 C14 C19 -66.1(7) . . . . ?
N3 C8 C9 C10 -0.7(10) . . . . ?
N4 C27 C28 C29 -1.1(10) . . . . ?
N4 C31 C32 N5 -34.9(7) . . . . ?
N5 C34 C35 N6 32.2(8) . . . . ?
N5 C34 C35 C36 -153.6(7) . . . . ?
N6 C35 C36 C37 1.0(11) . . . . ?
C1 N1 C5 C4 0.0(9) . . . . ?
C1 N1 C5 C6 -178.1(5) . . . . ?
C1 C2 C3 C4 0.9(11) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
C3 C4 C5 N1 -1.1(10) . . . . ?
C3 C4 C5 C6 176.9(6) . . . . ?
C4 C5 C6 N2 148.8(6) . . . . ?
C5 N1 C1 C2 1.6(9) . . . . ?
C6 N2 C7 C8 -148.8(5) . . . . ?
C6 N2 C13 C14 174.7(5) . . . . ?
C7 N2 C6 C5 159.6(5) . . . . ?
C7 N2 C13 C14 -59.6(6) . . . . ?
C7 C8 C9 C10 -178.7(6) . . . . ?
F8 P2 F12 F12 83.8(9) . . . 2_757 ?
C8 N3 C12 C11 -1.6(9) . . . . ?
C8 C9 C10 C11 -0.7(10) . . . . ?
F9 P2 F12 F12 172.9(10) . . . 2_757 ?
C9 C10 C11 C12 0.8(10) . . . . ?
F10 P2 F12 F12 -95.5(10) . . . 2_757 ?
C10 C11 C12 N3 0.3(10) . . . . ?
F11 P2 F12 F12 -6.8(10) . . . 2_757 ?
C12 N3 C8 C7 179.9(5) . . . . ?
C12 N3 C8 C9 1.8(9) . . . . ?
C13 N2 C6 C5 -74.7(6) . . . . ?
C13 N2 C7 C8 88.7(6) . . . . ?
C13 C14 C15 C16 174.7(5) . . . . ?
C13 C14 C19 O1 3.2(7) . . . . ?
C13 C14 C19 C18 -177.2(5) . . . . ?
C14 C15 C16 Cl1 -176.3(4) . . . . ?
C14 C15 C16 C17 1.8(8) . . . . ?
C15 C14 C19 O1 177.8(5) . . . . ?
C15 C14 C19 C18 -2.6(8) . . . . ?
C15 C16 C17 C18 -1.2(8) . . . . ?
C16 C17 C18 C20 -178.7(5) . . . . ?
C16 C17 C18 C19 -1.3(8) . . . . ?
C17 C18 C19 O1 -177.3(5) . . . . ?
C17 C18 C19 C14 3.2(8) . . . . ?
C18 C20 C21 C22 -89.3(6) . . . . ?
C18 C20 C21 C26 88.3(6) . . . . ?
C19 C14 C15 C16 0.1(8) . . . . ?
C21 C20 C18 C17 96.0(6) . . . . ?
C21 C20 C18 C19 -81.3(6) . . . . ?
C22 C23 C24 C25 -1.3(9) . . . . ?
C22 C21 C26 O2 -179.2(5) . . . . ?
C22 C21 C26 C25 -2.8(8) . . . . ?
C24 C23 C22 C21 2.4(9) . . . . ?
C24 C25 C26 O2 -179.5(5) . . . . ?
C24 C25 C26 C21 3.9(8) . . . . ?
C24 C25 C33 N5 -110.0(6) . . . . ?
C26 C21 C22 C23 -0.3(8) . . . . ?
C26 C25 C33 N5 66.3(7) . . . . ?
C27 N4 C31 C30 -0.2(9) . . . . ?
C27 N4 C31 C32 -179.2(5) . . . . ?
C27 C28 C29 C30 1.2(11) . . . . ?
C28 C29 C30 C31 -0.9(11) . . . . ?
C29 C30 C31 N4 0.4(10) . . . . ?
C29 C30 C31 C32 179.3(6) . . . . ?
C30 C31 C32 N5 146.2(6) . . . . ?
C31 N4 C27 C28 0.6(9) . . . . ?
C32 N5 C33 C25 52.3(7) . . . . ?
C32 N5 C34 C35 -149.7(6) . . . . ?
C33 N5 C32 C31 -92.2(6) . . . . ?
C33 N5 C34 C35 84.6(7) . . . . ?
C33 C25 C26 O2 4.2(8) . . . . ?
C33 C25 C26 C21 -172.3(5) . . . . ?
C34 N5 C32 C31 143.3(6) . . . . ?
C34 N5 C33 C25 178.8(6) . . . . ?
C34 C35 C36 C37 -172.8(7) . . . . ?
C35 N6 C39 C38 1.4(10) . . . . ?
C35 C36 C37 C38 0.3(12) . . . . ?
C36 C37 C38 C39 -0.8(11) . . . . ?
C37 C38 C39 N6 0.0(10) . . . . ?
C39 N6 C35 C34 172.4(6) . . . . ?
C39 N6 C35 C36 -1.8(10) . . . . ?

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

data_rf2085a_0m
_database_code_depnum_ccdc_archive 'CCDC 2264310'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_rf2085a_0m          
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        327 Ang**3
RESPONSE: poor quality data caused by possible loss of solvent molecules
;
# Added during the CSD deposition process: Saturday 20 May 2023 08:54 PM
# end Validation Reply Form

_audit_creation_date             2021-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H43 Cd2 Cl2 N6 O7, F6 P, H2 O'
_chemical_formula_sum            'C43 H45 Cd2 Cl2 F6 N6 O8 P'
_chemical_formula_weight         1214.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.7914 1.2221 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1507 0.1611 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1041 0.0961 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.1145(9)
_cell_length_b                   14.5430(7)
_cell_length_c                   20.9676(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.122(3)
_cell_angle_gamma                90
_cell_volume                     5102.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1393 before and 0.0978 after correction.
The Ratio of minimum to maximum transmission is 0.7041.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            141635
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         1.717
_diffrn_ambient_temperature      100.02
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.97
_diffrn_source_power             0.0485
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8526
_reflns_number_total             11704
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0064P)²+7.3354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O7(H7C,H7D)
2.b Rotating group:
 O5(H5A,H5B)
2.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C20(H20A,H20B), C27(H27A,H27B),
 C28(H28A,H28B), C34(H34A,H34B)
2.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C13(H13), C12(H12), C16(H16), C18(H18),
 C17(H17), C19(H19), C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33),
  C36(H36), C37(H37), C38(H38), C39(H39)
2.e Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.67221(2) 0.73511(2) 0.38887(2) 0.01557(6) Uani 1 1 d . . . . .
C2 C 0.57195(17) 0.4122(2) 0.29521(13) 0.0144(6) Uani 1 1 d . . . . .
F2 F 0.23567(13) 0.75244(13) 0.50773(10) 0.0402(5) Uani 1 1 d . . . . .
O2 O 0.67434(12) 0.60691(13) 0.32722(9) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.40206(14) 0.45360(16) 0.20447(11) 0.0154(5) Uani 1 1 d . . . . .
Cl2 Cl 0.96948(5) 0.40862(5) 0.32189(4) 0.02495(18) Uani 1 1 d . . . . .
O5 O 0.47505(13) 0.54128(15) 0.37792(10) 0.0234(5) Uani 1 1 d . . . . .
H5A H 0.4325 0.5502 0.3939 0.035 Uiso 1 1 d R U . . .
H5B H 0.5114 0.5763 0.4015 0.035 Uiso 1 1 d R U . . .
C5 C 0.56064(18) 0.2289(2) 0.32894(15) 0.0176(7) Uani 1 1 d . . . . .
F5 F 0.12564(12) 0.66595(14) 0.50498(9) 0.0368(5) Uani 1 1 d . . . . .
N5 N 0.78446(15) 0.76500(16) 0.32909(11) 0.0161(5) Uani 1 1 d . . . . .
N4 N 0.46115(15) 0.61770(16) 0.16511(12) 0.0180(6) Uani 1 1 d . . . . .
C4 C 0.51062(18) 0.2622(2) 0.27376(14) 0.0168(6) Uani 1 1 d . . . . .
H4 H 0.4723 0.2229 0.2478 0.020 Uiso 1 1 calc R U . . .
O4 O 0.41815(13) 0.74150(14) 0.29029(11) 0.0246(5) Uani 1 1 d . . . . .
F4 F 0.09202(10) 0.68234(13) 0.39531(8) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.31489(15) 0.55812(18) 0.27341(12) 0.0206(6) Uani 1 1 d . . . . .
C3 C 0.51641(17) 0.3534(2) 0.25617(14) 0.0149(6) Uani 1 1 d . . . . .
O3 O 0.54850(12) 0.72454(14) 0.31864(10) 0.0196(5) Uani 1 1 d . . . . .
F3 F 0.21439(11) 0.62664(12) 0.44310(9) 0.0261(4) Uani 1 1 d . . . . .
O6 O 0.61232(14) 0.77248(15) 0.47367(11) 0.0277(5) Uani 1 1 d . . . . .
C6 C 0.61888(18) 0.2842(2) 0.36567(14) 0.0166(7) Uani 1 1 d . . . . .
H6 H 0.6542 0.2592 0.4027 0.020 Uiso 1 1 calc R U . . .
F6 F 0.20237(11) 0.76895(12) 0.39782(9) 0.0291(4) Uani 1 1 d . . . . .
N6 N 0.79318(15) 0.68527(17) 0.45507(11) 0.0174(6) Uani 1 1 d . . . . .
O7 O 0.36034(17) 0.5194(2) 0.44617(14) 0.0497(8) Uani 1 1 d G . . . .
H7C H 0.3729 0.4826 0.4795 0.075 Uiso 1 1 d G U . . .
H7D H 0.3198 0.5506 0.4535 0.075 Uiso 1 1 d G U . . .
C7 C 0.46593(17) 0.3893(2) 0.19397(14) 0.0160(6) Uani 1 1 d . . . . .
H7A H 0.5008 0.4215 0.1690 0.019 Uiso 1 1 calc R U . . .
H7B H 0.4409 0.3367 0.1673 0.019 Uiso 1 1 calc R U . . .
N7 N 0.70710(15) 0.89465(17) 0.39275(12) 0.0198(6) Uani 1 1 d . . . . .
O8 O 0.60165(12) 0.62249(15) 0.46213(10) 0.0229(5) Uani 1 1 d . . . . .
C8 C 0.34333(18) 0.4069(2) 0.23519(15) 0.0197(7) Uani 1 1 d . . . . .
H8A H 0.3716 0.3731 0.2742 0.024 Uiso 1 1 calc R U . . .
H8B H 0.3131 0.3617 0.2042 0.024 Uiso 1 1 calc R U . . .
C9 C 0.28620(18) 0.4740(2) 0.25481(14) 0.0196(7) Uani 1 1 d . . . . .
C10 C 0.20752(19) 0.4501(2) 0.25409(16) 0.0272(8) Uani 1 1 d . . . . .
H10 H 0.1884 0.3902 0.2410 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1574(2) 0.5145(3) 0.27265(17) 0.0334(9) Uani 1 1 d . . . . .
H11 H 0.1034 0.4994 0.2727 0.040 Uiso 1 1 calc R U . . .
C14 C 0.36409(18) 0.4949(2) 0.14111(14) 0.0192(7) Uani 1 1 d . . . . .
H14A H 0.3147 0.5276 0.1454 0.023 Uiso 1 1 calc R U . . .
H14B H 0.3492 0.4458 0.1081 0.023 Uiso 1 1 calc R U . . .
C13 C 0.26576(19) 0.6196(2) 0.29186(15) 0.0250(8) Uani 1 1 d . . . . .
H13 H 0.2864 0.6785 0.3060 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1866(2) 0.6011(3) 0.29119(16) 0.0301(8) Uani 1 1 d . . . . .
H12 H 0.1529 0.6470 0.3032 0.036 Uiso 1 1 calc R U . . .
C15 C 0.42021(18) 0.5611(2) 0.11908(14) 0.0173(7) Uani 1 1 d . . . . .
C16 C 0.42955(19) 0.5651(2) 0.05491(15) 0.0226(7) Uani 1 1 d . . . . .
H16 H 0.4004 0.5246 0.0230 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5240(2) 0.6859(2) 0.08521(15) 0.0257(8) Uani 1 1 d . . . . .
H18 H 0.5602 0.7301 0.0748 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4819(2) 0.6287(2) 0.03797(16) 0.0276(8) Uani 1 1 d . . . . .
H17 H 0.4886 0.6328 -0.0058 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5123(2) 0.6775(2) 0.14807(15) 0.0231(7) Uani 1 1 d . . . . .
H19 H 0.5422 0.7162 0.1809 0.028 Uiso 1 1 calc R U . . .
C1 C 0.62649(17) 0.3763(2) 0.34921(13) 0.0137(6) Uani 1 1 d . . . . .
H2 H 0.616(2) 0.553(3) 0.303(2) 0.061(13) Uiso 1 1 d . . . . .
Cl1 Cl 0.54953(5) 0.11499(5) 0.35252(4) 0.02474(18) Uani 1 1 d . . . . .
F1 F 0.11408(12) 0.80818(13) 0.46007(9) 0.0361(5) Uani 1 1 d . . . . .
P1 P 0.16431(5) 0.71735(6) 0.45155(4) 0.02183(19) Uani 1 1 d . . . . .
O1 O 0.57100(12) 0.50149(13) 0.27743(9) 0.0150(4) Uani 1 1 d . . . . .
Cd1 Cd 0.45118(2) 0.58944(2) 0.27249(2) 0.01582(6) Uani 1 1 d . . . . .
C20 C 0.69111(17) 0.4346(2) 0.39069(13) 0.0151(6) Uani 1 1 d . . . . .
H20A H 0.7185 0.3970 0.4281 0.018 Uiso 1 1 calc R U . . .
H20B H 0.6651 0.4866 0.4085 0.018 Uiso 1 1 calc R U . . .
C21 C 0.75443(17) 0.4737(2) 0.35646(13) 0.0150(6) Uani 1 1 d . . . . .
C22 C 0.74280(17) 0.5613(2) 0.32802(13) 0.0151(6) Uani 1 1 d . . . . .
C23 C 0.80169(17) 0.6029(2) 0.30063(13) 0.0153(6) Uani 1 1 d . . . . .
C24 C 0.87132(18) 0.5557(2) 0.29894(14) 0.0175(7) Uani 1 1 d . . . . .
H24 H 0.9115 0.5827 0.2798 0.021 Uiso 1 1 calc R U . . .
C25 C 0.88148(17) 0.4683(2) 0.32560(14) 0.0179(7) Uani 1 1 d . . . . .
C26 C 0.82515(18) 0.4274(2) 0.35504(13) 0.0162(7) Uani 1 1 d . . . . .
H26 H 0.8347 0.3681 0.3741 0.019 Uiso 1 1 calc R U . . .
C27 C 0.78698(19) 0.6992(2) 0.27516(14) 0.0190(7) Uani 1 1 d . . . . .
H27A H 0.8300 0.7174 0.2527 0.023 Uiso 1 1 calc R U . . .
H27B H 0.7356 0.7015 0.2430 0.023 Uiso 1 1 calc R U . . .
C28 C 0.85997(17) 0.7624(2) 0.37838(14) 0.0171(6) Uani 1 1 d . . . . .
H28A H 0.8705 0.8244 0.3978 0.020 Uiso 1 1 calc R U . . .
H28B H 0.9042 0.7473 0.3564 0.020 Uiso 1 1 calc R U . . .
C29 C 0.86031(18) 0.6938(2) 0.43255(14) 0.0160(6) Uani 1 1 d . . . . .
C30 C 0.92958(19) 0.6477(2) 0.46018(15) 0.0213(7) Uani 1 1 d . . . . .
H30 H 0.9762 0.6542 0.4427 0.026 Uiso 1 1 calc R U . . .
C31 C 0.9302(2) 0.5918(2) 0.51376(15) 0.0263(8) Uani 1 1 d . . . . .
H31 H 0.9774 0.5601 0.5339 0.032 Uiso 1 1 calc R U . . .
C32 C 0.8618(2) 0.5830(2) 0.53743(15) 0.0254(8) Uani 1 1 d . . . . .
H32 H 0.8609 0.5452 0.5742 0.030 Uiso 1 1 calc R U . . .
C33 C 0.7946(2) 0.6298(2) 0.50683(14) 0.0231(7) Uani 1 1 d . . . . .
H33 H 0.7470 0.6228 0.5229 0.028 Uiso 1 1 calc R U . . .
C34 C 0.76822(19) 0.8579(2) 0.30149(14) 0.0199(7) Uani 1 1 d . . . . .
H34A H 0.7204 0.8563 0.2655 0.024 Uiso 1 1 calc R U . . .
H34B H 0.8141 0.8789 0.2834 0.024 Uiso 1 1 calc R U . . .
C36 C 0.7893(2) 1.0110(2) 0.35996(16) 0.0261(8) Uani 1 1 d . . . . .
H36 H 0.8220 1.0307 0.3311 0.031 Uiso 1 1 calc R U . . .
C37 C 0.7759(2) 1.0684(2) 0.40939(17) 0.0281(8) Uani 1 1 d . . . . .
H37 H 0.7992 1.1279 0.4150 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7280(2) 1.0375(2) 0.45022(16) 0.0266(8) Uani 1 1 d . . . . .
H38 H 0.7179 1.0755 0.4844 0.032 Uiso 1 1 calc R U . . .
C39 C 0.69496(19) 0.9506(2) 0.44080(15) 0.0233(7) Uani 1 1 d . . . . .
H39 H 0.6624 0.9296 0.4694 0.028 Uiso 1 1 calc R U . . .
C40 C 0.48587(19) 0.7731(2) 0.31608(14) 0.0189(7) Uani 1 1 d . . . . .
C41 C 0.4937(2) 0.8669(2) 0.34487(17) 0.0283(8) Uani 1 1 d . . . . .
H41A H 0.5148 0.8626 0.3920 0.042 Uiso 1 1 calc R U . . .
H41B H 0.4412 0.8967 0.3367 0.042 Uiso 1 1 calc R U . . .
H41C H 0.5304 0.9033 0.3249 0.042 Uiso 1 1 calc R U . . .
C43 C 0.5363(3) 0.6937(3) 0.5397(2) 0.0498(11) Uani 1 1 d . . . . .
H43A H 0.5318 0.7558 0.5568 0.075 Uiso 1 1 calc R U . . .
H43B H 0.5615 0.6530 0.5754 0.075 Uiso 1 1 calc R U . . .
H43C H 0.4830 0.6705 0.5201 0.075 Uiso 1 1 calc R U . . .
C42 C 0.5865(2) 0.6967(2) 0.48881(16) 0.0250(8) Uani 1 1 d . . . . .
C35 C 0.75445(18) 0.9245(2) 0.35320(15) 0.0200(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 O2 2.2734(19) . ?
Cd2 N5 2.542(2) . ?
Cd2 O3 2.316(2) . ?
Cd2 O6 2.296(2) . ?
Cd2 N6 2.352(2) . ?
Cd2 N7 2.393(2) . ?
C2 C3 1.407(4) . ?
C2 C1 1.408(4) . ?
C2 O1 1.350(3) . ?
F2 P1 1.592(2) . ?
O2 H2 1.29(4) . ?
O2 C22 1.344(3) . ?
N2 C7 1.490(4) . ?
N2 C8 1.469(4) . ?
N2 C14 1.479(4) . ?
N2 Cd1 2.478(2) . ?
Cl2 C25 1.754(3) . ?
O5 H5A 0.8731 . ?
O5 H5B 0.8728 . ?
O5 Cd1 2.273(2) . ?
C5 C4 1.375(4) . ?
C5 C6 1.383(4) . ?
C5 Cl1 1.750(3) . ?
F5 P1 1.601(2) . ?
N5 C27 1.489(4) . ?
N5 C28 1.476(4) . ?
N5 C34 1.473(4) . ?
N4 C15 1.347(4) . ?
N4 C19 1.336(4) . ?
N4 Cd1 2.330(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(4) . ?
O4 Cd1 2.332(2) . ?
O4 C40 1.259(4) . ?
F4 P1 1.6024(19) . ?
N3 C9 1.345(4) . ?
N3 C13 1.339(4) . ?
N3 Cd1 2.381(3) . ?
C3 C7 1.499(4) . ?
O3 Cd1 2.626(2) . ?
O3 C40 1.275(4) . ?
F3 P1 1.6032(19) . ?
O6 C42 1.252(4) . ?
C6 H6 0.9500 . ?
C6 C1 1.396(4) . ?
F6 P1 1.601(2) . ?
N6 C29 1.337(4) . ?
N6 C33 1.348(4) . ?
O7 H7C 0.8696 . ?
O7 H7D 0.8701 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N7 C39 1.345(4) . ?
N7 C35 1.347(4) . ?
O8 C42 1.267(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.498(4) . ?
C9 C10 1.388(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.500(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(5) . ?
C12 H12 0.9500 . ?
C15 C16 1.389(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.376(5) . ?
C18 C19 1.379(4) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C1 C20 1.515(4) . ?
F1 P1 1.606(2) . ?
O1 H2 1.12(4) . ?
O1 Cd1 2.4006(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.529(4) . ?
C21 C22 1.403(4) . ?
C21 C26 1.391(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.383(4) . ?
C23 C27 1.500(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.511(4) . ?
C29 C30 1.379(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C36 C35 1.387(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.486(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.504(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd2 N5 75.87(7) . . ?
O2 Cd2 O3 72.89(7) . . ?
O2 Cd2 O6 134.22(8) . . ?
O2 Cd2 N6 88.03(8) . . ?
O2 Cd2 N7 141.34(8) . . ?
O3 Cd2 N5 112.49(7) . . ?
O3 Cd2 N6 158.22(8) . . ?
O3 Cd2 N7 105.91(8) . . ?
O6 Cd2 N5 147.97(8) . . ?
O6 Cd2 O3 90.62(8) . . ?
O6 Cd2 N6 95.55(8) . . ?
O6 Cd2 N7 83.85(8) . . ?
N6 Cd2 N5 71.40(8) . . ?
N6 Cd2 N7 95.53(8) . . ?
N7 Cd2 N5 69.02(8) . . ?
C3 C2 C1 119.7(3) . . ?
O1 C2 C3 117.2(2) . . ?
O1 C2 C1 123.1(3) . . ?
Cd2 O2 H2 128.3(18) . . ?
C22 O2 Cd2 121.07(16) . . ?
C22 O2 H2 107.9(18) . . ?
C7 N2 Cd1 114.51(17) . . ?
C8 N2 C7 111.5(2) . . ?
C8 N2 C14 111.7(2) . . ?
C8 N2 Cd1 107.26(17) . . ?
C14 N2 C7 108.7(2) . . ?
C14 N2 Cd1 103.00(17) . . ?
H5A O5 H5B 104.4 . . ?
Cd1 O5 H5A 109.5 . . ?
Cd1 O5 H5B 109.5 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 Cl1 119.1(2) . . ?
C6 C5 Cl1 120.1(2) . . ?
C27 N5 Cd2 114.19(17) . . ?
C28 N5 Cd2 106.96(16) . . ?
C28 N5 C27 110.8(2) . . ?
C34 N5 Cd2 104.52(18) . . ?
C34 N5 C27 108.9(2) . . ?
C34 N5 C28 111.3(2) . . ?
C15 N4 Cd1 116.87(19) . . ?
C19 N4 C15 118.5(3) . . ?
C19 N4 Cd1 124.0(2) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C40 O4 Cd1 100.56(18) . . ?
C9 N3 Cd1 118.1(2) . . ?
C13 N3 C9 118.6(3) . . ?
C13 N3 Cd1 123.4(2) . . ?
C2 C3 C7 119.3(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 C7 120.3(3) . . ?
Cd2 O3 Cd1 135.10(9) . . ?
C40 O3 Cd2 129.64(19) . . ?
C40 O3 Cd1 86.37(17) . . ?
C42 O6 Cd2 103.1(2) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C1 C6 H6 119.5 . . ?
C29 N6 Cd2 118.56(19) . . ?
C29 N6 C33 118.0(3) . . ?
C33 N6 Cd2 121.6(2) . . ?
H7C O7 H7D 104.5 . . ?
N2 C7 C3 113.4(2) . . ?
N2 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C3 C7 H7A 108.9 . . ?
C3 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C39 N7 Cd2 122.4(2) . . ?
C39 N7 C35 118.3(3) . . ?
C35 N7 Cd2 118.0(2) . . ?
N2 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
N2 C8 C9 111.5(2) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
N3 C9 C8 116.9(3) . . ?
N3 C9 C10 121.7(3) . . ?
C10 C9 C8 121.4(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
N2 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
N2 C14 C15 110.4(2) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N3 C13 H13 118.6 . . ?
N3 C13 C12 122.8(3) . . ?
C12 C13 H13 118.6 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 H12 120.7 . . ?
N4 C15 C14 116.2(3) . . ?
N4 C15 C16 121.3(3) . . ?
C16 C15 C14 122.4(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
N4 C19 C18 123.2(3) . . ?
N4 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C2 C1 C20 122.4(3) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 C20 119.3(3) . . ?
F2 P1 F5 89.86(12) . . ?
F2 P1 F4 179.57(13) . . ?
F2 P1 F3 90.04(10) . . ?
F2 P1 F6 90.47(12) . . ?
F2 P1 F1 89.97(11) . . ?
F5 P1 F4 89.88(11) . . ?
F5 P1 F3 90.13(10) . . ?
F5 P1 F6 179.60(12) . . ?
F5 P1 F1 89.81(11) . . ?
F4 P1 F3 90.30(10) . . ?
F4 P1 F1 89.69(11) . . ?
F3 P1 F1 179.94(14) . . ?
F6 P1 F4 89.80(10) . . ?
F6 P1 F3 90.11(10) . . ?
F6 P1 F1 89.95(11) . . ?
C2 O1 H2 123(2) . . ?
C2 O1 Cd1 119.01(17) . . ?
Cd1 O1 H2 99(2) . . ?
N2 Cd1 O3 157.07(7) . . ?
O5 Cd1 N2 106.51(8) . . ?
O5 Cd1 N4 163.66(8) . . ?
O5 Cd1 O4 97.85(8) . . ?
O5 Cd1 N3 84.81(8) . . ?
O5 Cd1 O3 84.35(7) . . ?
O5 Cd1 O1 79.42(7) . . ?
N4 Cd1 N2 70.69(8) . . ?
N4 Cd1 O4 93.25(8) . . ?
N4 Cd1 N3 108.20(9) . . ?
N4 Cd1 O3 93.13(7) . . ?
N4 Cd1 O1 84.29(8) . . ?
O4 Cd1 N2 141.62(8) . . ?
O4 Cd1 N3 84.80(8) . . ?
O4 Cd1 O3 52.24(7) . . ?
O4 Cd1 O1 137.04(7) . . ?
N3 Cd1 N2 68.75(8) . . ?
N3 Cd1 O3 133.39(8) . . ?
N3 Cd1 O1 136.66(8) . . ?
O1 Cd1 N2 77.50(7) . . ?
O1 Cd1 O3 84.99(6) . . ?
C1 C20 H20A 108.2 . . ?
C1 C20 H20B 108.2 . . ?
C1 C20 C21 116.3(2) . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C22 C21 C20 119.1(3) . . ?
C26 C21 C20 122.4(3) . . ?
C26 C21 C22 118.5(3) . . ?
O2 C22 C21 120.0(3) . . ?
O2 C22 C23 118.8(3) . . ?
C23 C22 C21 121.2(3) . . ?
C22 C23 C27 118.0(3) . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 C27 122.4(3) . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 Cl2 118.2(2) . . ?
C24 C25 C26 122.4(3) . . ?
C26 C25 Cl2 119.4(2) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.5(3) . . ?
C25 C26 H26 120.3 . . ?
N5 C27 C23 111.0(2) . . ?
N5 C27 H27A 109.4 . . ?
N5 C27 H27B 109.4 . . ?
C23 C27 H27A 109.4 . . ?
C23 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N5 C28 H28A 108.7 . . ?
N5 C28 H28B 108.7 . . ?
N5 C28 C29 114.1(2) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
N6 C29 C28 117.3(3) . . ?
N6 C29 C30 122.2(3) . . ?
C30 C29 C28 120.3(3) . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(3) . . ?
C33 C32 H32 120.7 . . ?
N6 C33 C32 122.9(3) . . ?
N6 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 C35 110.6(2) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(3) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.7(3) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
N7 C39 C38 122.5(3) . . ?
N7 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
O4 C40 O3 120.4(3) . . ?
O4 C40 C41 120.4(3) . . ?
O3 C40 C41 119.2(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
O6 C42 O8 121.5(3) . . ?
O6 C42 C43 119.3(3) . . ?
O8 C42 C43 119.2(3) . . ?
N7 C35 C34 116.2(3) . . ?
N7 C35 C36 122.1(3) . . ?
C36 C35 C34 121.8(3) . . ?

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
Cd2 O2 C22 C21 110.7(2) . . . . ?
Cd2 O2 C22 C23 -68.8(3) . . . . ?
Cd2 N5 C27 C23 -62.4(3) . . . . ?
Cd2 N5 C28 C29 34.6(3) . . . . ?
Cd2 N5 C34 C35 50.1(3) . . . . ?
Cd2 O3 C40 O4 -156.9(2) . . . . ?
Cd2 O3 C40 C41 22.1(4) . . . . ?
Cd2 O6 C42 O8 5.2(4) . . . . ?
Cd2 O6 C42 C43 -174.6(3) . . . . ?
Cd2 N6 C29 C28 20.5(3) . . . . ?
Cd2 N6 C29 C30 -164.3(2) . . . . ?
Cd2 N6 C33 C32 164.9(2) . . . . ?
Cd2 N7 C39 C38 167.6(2) . . . . ?
Cd2 N7 C35 C34 11.0(3) . . . . ?
Cd2 N7 C35 C36 -168.3(2) . . . . ?
C2 C3 C7 N2 -72.9(3) . . . . ?
C2 C1 C20 C21 -63.6(4) . . . . ?
O2 C22 C23 C24 -177.7(2) . . . . ?
O2 C22 C23 C27 3.5(4) . . . . ?
N2 C8 C9 N3 -32.5(4) . . . . ?
N2 C8 C9 C10 147.8(3) . . . . ?
N2 C14 C15 N4 -43.1(4) . . . . ?
N2 C14 C15 C16 137.4(3) . . . . ?
Cl2 C25 C26 C21 -178.3(2) . . . . ?
C5 C4 C3 C2 -1.3(4) . . . . ?
C5 C4 C3 C7 176.2(3) . . . . ?
C5 C6 C1 C2 1.7(4) . . . . ?
C5 C6 C1 C20 -180.0(3) . . . . ?
N5 C28 C29 N6 -39.2(4) . . . . ?
N5 C28 C29 C30 145.5(3) . . . . ?
N5 C34 C35 N7 -44.1(4) . . . . ?
N5 C34 C35 C36 135.3(3) . . . . ?
N4 C15 C16 C17 -0.2(5) . . . . ?
C4 C5 C6 C1 2.5(4) . . . . ?
C4 C3 C7 N2 109.6(3) . . . . ?
N3 C9 C10 C11 0.3(5) . . . . ?
N3 C13 C12 C11 2.1(5) . . . . ?
C3 C2 C1 C6 -5.6(4) . . . . ?
C3 C2 C1 C20 176.1(3) . . . . ?
C3 C2 O1 Cd1 60.0(3) . . . . ?
C6 C5 C4 C3 -2.7(4) . . . . ?
C6 C1 C20 C21 118.1(3) . . . . ?
N6 C29 C30 C31 -1.1(4) . . . . ?
C7 N2 C8 C9 171.5(2) . . . . ?
C7 N2 C14 C15 -70.8(3) . . . . ?
C8 N2 C7 C3 -64.7(3) . . . . ?
C8 N2 C14 C15 165.8(2) . . . . ?
C8 C9 C10 C11 180.0(3) . . . . ?
C9 N3 C13 C12 -1.5(5) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C14 N2 C7 C3 171.8(2) . . . . ?
C14 N2 C8 C9 -66.7(3) . . . . ?
C14 C15 C16 C17 179.3(3) . . . . ?
C13 N3 C9 C8 -179.4(3) . . . . ?
C13 N3 C9 C10 0.3(4) . . . . ?
C15 N4 C19 C18 1.7(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C17 C18 C19 N4 -1.2(5) . . . . ?
C19 N4 C15 C14 179.5(3) . . . . ?
C19 N4 C15 C16 -0.9(4) . . . . ?
C19 C18 C17 C16 0.0(5) . . . . ?
C1 C2 C3 C4 5.5(4) . . . . ?
C1 C2 C3 C7 -172.0(3) . . . . ?
C1 C2 O1 Cd1 -121.6(2) . . . . ?
C1 C20 C21 C22 92.0(3) . . . . ?
C1 C20 C21 C26 -91.0(3) . . . . ?
Cl1 C5 C4 C3 177.1(2) . . . . ?
Cl1 C5 C6 C1 -177.3(2) . . . . ?
O1 C2 C3 C4 -176.0(3) . . . . ?
O1 C2 C3 C7 6.5(4) . . . . ?
O1 C2 C1 C6 176.0(3) . . . . ?
O1 C2 C1 C20 -2.3(4) . . . . ?
Cd1 N2 C7 C3 57.3(3) . . . . ?
Cd1 N2 C8 C9 45.5(3) . . . . ?
Cd1 N2 C14 C15 51.0(2) . . . . ?
Cd1 N4 C15 C14 8.2(3) . . . . ?
Cd1 N4 C15 C16 -172.3(2) . . . . ?
Cd1 N4 C19 C18 172.3(2) . . . . ?
Cd1 O4 C40 O3 7.5(3) . . . . ?
Cd1 O4 C40 C41 -171.5(2) . . . . ?
Cd1 N3 C9 C8 0.2(3) . . . . ?
Cd1 N3 C9 C10 179.8(2) . . . . ?
Cd1 N3 C13 C12 178.9(2) . . . . ?
Cd1 O3 C40 O4 -6.6(3) . . . . ?
Cd1 O3 C40 C41 172.4(3) . . . . ?
C20 C21 C22 O2 -4.5(4) . . . . ?
C20 C21 C22 C23 175.0(2) . . . . ?
C20 C21 C26 C25 -177.3(3) . . . . ?
C21 C22 C23 C24 2.8(4) . . . . ?
C21 C22 C23 C27 -176.0(2) . . . . ?
C22 C21 C26 C25 -0.3(4) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C22 C23 C27 N5 65.7(3) . . . . ?
C23 C24 C25 Cl2 179.0(2) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C23 C27 N5 -113.1(3) . . . . ?
C24 C25 C26 C21 2.0(4) . . . . ?
C26 C21 C22 O2 178.4(2) . . . . ?
C26 C21 C22 C23 -2.1(4) . . . . ?
C27 N5 C28 C29 -90.4(3) . . . . ?
C27 N5 C34 C35 172.6(2) . . . . ?
C27 C23 C24 C25 177.7(3) . . . . ?
C28 N5 C27 C23 58.4(3) . . . . ?
C28 N5 C34 C35 -65.0(3) . . . . ?
C28 C29 C30 C31 174.0(3) . . . . ?
C29 N6 C33 C32 0.7(4) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C31 C32 C33 N6 -1.0(5) . . . . ?
C33 N6 C29 C28 -174.8(3) . . . . ?
C33 N6 C29 C30 0.4(4) . . . . ?
C34 N5 C27 C23 -178.8(2) . . . . ?
C34 N5 C28 C29 148.2(3) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C37 C36 C35 N7 0.8(5) . . . . ?
C37 C36 C35 C34 -178.6(3) . . . . ?
C37 C38 C39 N7 -0.5(5) . . . . ?
C39 N7 C35 C34 178.1(3) . . . . ?
C39 N7 C35 C36 -1.2(4) . . . . ?
C35 N7 C39 C38 1.1(5) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?

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

data_rf2461a_0m
_database_code_depnum_ccdc_archive 'CCDC 2264308'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2023-05-20 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_rf2461a_0m          
;
PROBLEM: Atom C42             has ADP max/min Ratio .....        4.6 prolat
RESPONSE: poor quality data
;
_vrf_PLAT417_rf2461a_0m          
;
PROBLEM: Short Inter D-H..H-D       H11A     ..H11A     .       1.92 Ang.
RESPONSE: poor quality data
;
# Added during the CSD deposition process: Saturday 20 May 2023 08:54 PM
# end Validation Reply Form

_audit_creation_date             2023-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H34 Cl2 Cu2 N12 O2, 2(H2 O), N O3'
_chemical_formula_sum            'C39 H38 Cl2 Cu2 N13 O7'
_chemical_formula_weight         998.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4530(8)
_cell_length_b                   23.7277(15)
_cell_length_c                   25.4316(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.888(3)
_cell_angle_gamma                90
_cell_volume                     8501.7(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.348
_cell_measurement_theta_min      2.377
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1691 before and 0.0932 after correction.
The Ratio of minimum to maximum transmission is 0.7452.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            141439
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.188
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.87
_diffrn_source_power             0.0435
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11407
_reflns_number_total             16649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.675
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         16649
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+92.3483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1907
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B), O14(H14A,H14B)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C15(H15A,H15B), C16(H16A,H16B), C22(H22A,H22B), C28(H28A,H28B),
 C34(H34A,H34B), C40(H40A,H40B), C47(H47A,H47B), C54(H54A,H54B), C55(H55A,H55B),
  C61(H61A,H61B), C67(H67A,H67B), C73(H73A,H73B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
 C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
  C37(H37), C38(H38), C39(H39), C44(H44), C46(H46), C51(H51), C53(H53),
 C57(H57), C58(H58), C59(H59), C60(H60), C63(H63), C64(H64), C65(H65), C66(H66),
  C69(H69), C70(H70), C71(H71), C72(H72), C75(H75), C76(H76), C77(H77),
 C78(H78), C5(H5), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54794(5) 0.71818(3) 0.25441(3) 0.01355(18) Uani 1 1 d . . . . .
Cl1 Cl 0.43675(13) 0.48876(8) 0.40464(7) 0.0265(4) Uani 1 1 d . . . . .
O1 O 0.4109(3) 0.69259(19) 0.27285(17) 0.0165(10) Uani 1 1 d . . . . .
N1 N 0.6251(4) 0.7007(2) 0.3310(2) 0.0144(12) Uani 1 1 d . . . . .
C1 C 0.5585(5) 0.6872(3) 0.3662(3) 0.0165(14) Uani 1 1 d . . . . .
H1A H 0.519218 0.720904 0.368601 0.020 Uiso 1 1 calc R U . . .
H1B H 0.596053 0.679044 0.403023 0.020 Uiso 1 1 calc R U . . .
O11 O 0.0294(4) 0.4526(3) 0.5361(3) 0.0475(16) Uani 1 1 d G . . . .
H11A H 0.046371 0.486975 0.530739 0.071 Uiso 1 1 d G U . . .
H11B H 0.081489 0.436386 0.553076 0.071 Uiso 1 1 d G U . . .
N11 N 0.4173(4) 0.7896(3) 0.4165(2) 0.0198(13) Uani 1 1 d . . . . .
C11 C 0.0803(4) 0.6973(3) 0.2575(2) 0.0139(14) Uani 1 1 d . U . . .
O12 O 0.1100(4) 0.1854(3) 0.5860(2) 0.0406(14) Uani 1 1 d G . . . .
H12A H 0.122715 0.217640 0.572973 0.061 Uiso 1 1 d G U . . .
H12B H 0.132642 0.160448 0.567178 0.061 Uiso 1 1 d G U . . .
N12 N 0.4691(4) 0.8210(3) 0.4436(2) 0.0276(15) Uani 1 1 d . . . . .
C12 C 0.0034(5) 0.6600(3) 0.2418(2) 0.0202(16) Uani 1 1 d . . . . .
H12 H -0.059189 0.671949 0.242095 0.024 Uiso 1 1 calc R U . . .
O13 O 0.1508(5) 0.0949(3) 0.6722(2) 0.0474(16) Uani 1 1 d G . . . .
H13A H 0.149342 0.074304 0.643699 0.071 Uiso 1 1 d G U . . .
H13B H 0.152218 0.129375 0.660880 0.071 Uiso 1 1 d G U . . .
N13 N 0.6025(4) 0.8002(3) 0.5655(2) 0.0210(13) Uani 1 1 d . . . . .
C13 C 0.0194(5) 0.6066(3) 0.2263(3) 0.0259(18) Uani 1 1 d . . . . .
O14 O 0.1497(5) 0.0677(3) 0.3957(2) 0.0494(16) Uani 1 1 d G . . . .
H14A H 0.157830 0.052154 0.427347 0.074 Uiso 1 1 d G U . . .
H14B H 0.146006 0.103610 0.401797 0.074 Uiso 1 1 d G U . . .
N14 N 0.4706(4) 0.8793(3) 0.5564(2) 0.0303(16) Uani 1 1 d . . . . .
C14 C 0.1094(5) 0.5883(3) 0.2236(3) 0.0257(17) Uani 1 1 d . . . . .
H14 H 0.118428 0.550992 0.212056 0.031 Uiso 1 1 calc R U . . .
N15 N 0.4863(4) 0.7167(3) 0.5231(2) 0.0249(14) Uani 1 1 d . . . . .
C15 C 0.0651(5) 0.7560(3) 0.2737(2) 0.0176(14) Uani 1 1 d . U . . .
H15A H -0.002091 0.766336 0.258916 0.021 Uiso 1 1 calc R U . . .
H15B H 0.104902 0.781532 0.257210 0.021 Uiso 1 1 calc R U . . .
N16 N 0.0769(4) 0.7076(2) 0.5728(2) 0.0140(12) Uani 1 1 d . . . . .
C16 C 0.6762(5) 0.7536(3) 0.3512(3) 0.0196(15) Uani 1 1 d . . . . .
H16A H 0.736632 0.755374 0.339042 0.023 Uiso 1 1 calc R U . . .
H16B H 0.691520 0.753562 0.391145 0.023 Uiso 1 1 calc R U . . .
N17 N 0.1412(4) 0.8086(2) 0.6115(2) 0.0166(12) Uani 1 1 d . . . . .
C17 C 0.6168(4) 0.8043(3) 0.3308(3) 0.0153(14) Uani 1 1 d . U . . .
N18 N 0.1287(4) 0.6526(2) 0.6667(2) 0.0136(12) Uani 1 1 d . . . . .
C18 C 0.6286(5) 0.8565(3) 0.3561(3) 0.0228(16) Uani 1 1 d . . . . .
H18 H 0.674413 0.861532 0.388947 0.027 Uiso 1 1 calc R U . . .
N19 N 0.3224(4) 0.7935(4) 0.5277(3) 0.047(2) Uani 1 1 d . . . . .
C19 C 0.5733(5) 0.9005(3) 0.3332(3) 0.0264(17) Uani 1 1 d . . . . .
H19 H 0.582073 0.936782 0.349309 0.032 Uiso 1 1 calc R U . . .
N20 N 0.2643(4) 0.7968(2) 0.4867(2) 0.0162(12) Uani 1 1 d . . . . .
C20 C 0.5047(5) 0.8923(3) 0.2865(3) 0.0228(16) Uani 1 1 d . . . . .
H20 H 0.464161 0.922308 0.270875 0.027 Uiso 1 1 calc R U . . .
N21 N 0.2041(4) 0.7991(3) 0.4494(2) 0.0291(15) Uani 1 1 d . . . . .
C21 C 0.4963(5) 0.8394(3) 0.2629(3) 0.0200(15) Uani 1 1 d . . . . .
H21 H 0.449831 0.833576 0.230516 0.024 Uiso 1 1 calc R U . . .
Cu2 Cu 0.23092(5) 0.76111(4) 0.36115(3) 0.01472(19) Uani 1 1 d . . . . .
Cl2 Cl -0.07688(14) 0.55964(9) 0.20898(8) 0.0394(5) Uani 1 1 d . . . . .
O2 O 0.2431(3) 0.71751(19) 0.27183(17) 0.0165(10) Uani 1 1 d . . . . .
N2 N 0.5515(4) 0.7963(2) 0.2842(2) 0.0167(12) Uani 1 1 d . . . . .
C2 C 0.4936(5) 0.6380(3) 0.3474(3) 0.0158(14) Uani 1 1 d . . . . .
N22 N 0.2059(4) 0.7617(2) 0.7211(2) 0.0190(13) Uani 1 1 d . . . . .
C22 C 0.6904(5) 0.6535(3) 0.3269(3) 0.0200(15) Uani 1 1 d . . . . .
H22A H 0.707485 0.633321 0.361810 0.024 Uiso 1 1 calc R U . . .
H22B H 0.749408 0.668420 0.318505 0.024 Uiso 1 1 calc R U . . .
N23 N 0.2766(4) 0.7442(3) 0.7483(2) 0.0220(14) Uani 1 1 d . . . . .
C23 C 0.6434(4) 0.6132(3) 0.2832(3) 0.0166(14) Uani 1 1 d . . . . .
N24 N 0.3437(4) 0.7274(4) 0.7785(2) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.6646(5) 0.5569(3) 0.2835(3) 0.0251(17) Uani 1 1 d . . . . .
H24 H 0.709080 0.540973 0.312936 0.030 Uiso 1 1 calc R U . . .
N25 N 0.1579(4) 0.3212(3) 0.5392(2) 0.0294(16) Uani 1 1 d . . . . .
C25 C 0.6210(5) 0.5232(3) 0.2406(3) 0.0276(17) Uani 1 1 d . . . . .
H25 H 0.635756 0.484249 0.239957 0.033 Uiso 1 1 calc R U . . .
N26 N 0.2071(6) 0.0596(3) 0.5355(3) 0.0465(19) Uani 1 1 d . . . . .
C26 C 0.5555(5) 0.5475(3) 0.1988(3) 0.0240(16) Uani 1 1 d . . . . .
H26 H 0.523704 0.525149 0.169208 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5368(5) 0.6045(3) 0.2003(3) 0.0180(15) Uani 1 1 d . . . . .
H27 H 0.492438 0.620926 0.171115 0.022 Uiso 1 1 calc R U . . .
C28 C 0.0593(5) 0.8240(3) 0.3435(3) 0.0239(16) Uani 1 1 d . . . . .
H28A H 0.047858 0.827007 0.380393 0.029 Uiso 1 1 calc R U . . .
H28B H -0.000347 0.833708 0.317498 0.029 Uiso 1 1 calc R U . . .
C29 C 0.1362(5) 0.8644(3) 0.3374(3) 0.0242(17) Uani 1 1 d . . . . .
C30 C 0.1195(7) 0.9212(4) 0.3326(4) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.057413 0.935559 0.330504 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1929(8) 0.9572(4) 0.3309(4) 0.058(3) Uani 1 1 d . . . . .
H31 H 0.183385 0.996834 0.329530 0.070 Uiso 1 1 calc R U . . .
Cu3 Cu 0.45996(6) 0.79644(4) 0.54128(3) 0.0263(2) Uani 1 1 d . . . . .
Cl3 Cl 0.78463(13) 0.59574(9) 0.68446(9) 0.0382(5) Uani 1 1 d . . . . .
O3 O 0.4544(3) 0.74729(19) 0.63445(17) 0.0180(10) Uani 1 1 d . . . . .
N3 N 0.5791(4) 0.6378(2) 0.2418(2) 0.0138(12) Uani 1 1 d . . . . .
C3 C 0.4199(4) 0.6446(3) 0.3003(3) 0.0156(14) Uani 1 1 d . . . . .
C32 C 0.2818(7) 0.9344(4) 0.3313(4) 0.047(2) Uani 1 1 d . . . . .
H32 H 0.333395 0.958135 0.328493 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2940(6) 0.8768(3) 0.3358(3) 0.0303(18) Uani 1 1 d . . . . .
H33 H 0.354505 0.861099 0.335862 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0438(5) 0.7240(3) 0.3635(3) 0.0206(16) Uani 1 1 d . . . . .
H34A H -0.018851 0.712650 0.341405 0.025 Uiso 1 1 calc R U . . .
H34B H 0.033783 0.740950 0.397337 0.025 Uiso 1 1 calc R U . . .
C35 C 0.1064(4) 0.6729(3) 0.3764(2) 0.0167(14) Uani 1 1 d . U . . .
C36 C 0.0730(5) 0.6199(3) 0.3850(3) 0.0227(16) Uani 1 1 d . . . . .
H36 H 0.006810 0.613767 0.380955 0.027 Uiso 1 1 calc R U . . .
C37 C 0.1361(5) 0.5758(3) 0.3996(3) 0.0276(17) Uani 1 1 d . . . . .
H37 H 0.114371 0.539485 0.406920 0.033 Uiso 1 1 calc R U . . .
C38 C 0.2313(5) 0.5858(3) 0.4034(3) 0.0241(16) Uani 1 1 d . . . . .
H38 H 0.276029 0.556105 0.412750 0.029 Uiso 1 1 calc R U . . .
C39 C 0.2616(5) 0.6394(3) 0.3935(3) 0.0209(16) Uani 1 1 d . . . . .
H39 H 0.327201 0.645707 0.395566 0.025 Uiso 1 1 calc R U . . .
C40 C 0.6298(5) 0.7907(3) 0.6259(2) 0.0190(15) Uani 1 1 d . U . . .
H40A H 0.697087 0.801639 0.639155 0.023 Uiso 1 1 calc R U . . .
H40B H 0.590909 0.815801 0.643386 0.023 Uiso 1 1 calc R U . . .
C41 C 0.6174(4) 0.7312(3) 0.6429(2) 0.0195(15) Uani 1 1 d . . . . .
C42 C 0.5277(4) 0.7107(3) 0.6478(2) 0.0154(14) Uani 1 1 d . U . . .
C43 C 0.5196(4) 0.6560(3) 0.6683(2) 0.0173(14) Uani 1 1 d . U . . .
C44 C 0.6000(5) 0.6219(3) 0.6803(3) 0.0229(16) Uani 1 1 d . . . . .
H44 H 0.595531 0.584872 0.693690 0.028 Uiso 1 1 calc R U . . .
C45 C 0.6872(5) 0.6417(3) 0.6729(3) 0.0251(18) Uani 1 1 d . . . . .
C46 C 0.6966(5) 0.6956(3) 0.6557(3) 0.0221(16) Uani 1 1 d . . . . .
H46 H 0.757014 0.708881 0.652413 0.026 Uiso 1 1 calc R U . . .
C47 C 0.4290(5) 0.6338(3) 0.6805(3) 0.0194(15) Uani 1 1 d . . . . .
H47A H 0.403045 0.662776 0.701241 0.023 Uiso 1 1 calc R U . . .
H47B H 0.444444 0.600197 0.703989 0.023 Uiso 1 1 calc R U . . .
C48 C 0.3523(4) 0.6177(3) 0.6316(2) 0.0162(14) Uani 1 1 d . . . . .
C49 C 0.2863(4) 0.6590(3) 0.6081(2) 0.0112(13) Uani 1 1 d . . . . .
C50 C 0.2127(4) 0.6442(3) 0.5635(2) 0.0132(14) Uani 1 1 d . . . . .
C51 C 0.2072(4) 0.5903(3) 0.5432(3) 0.0191(15) Uani 1 1 d . . . . .
H51 H 0.158185 0.580591 0.513064 0.023 Uiso 1 1 calc R U . . .
C52 C 0.2728(5) 0.5504(3) 0.5667(3) 0.0233(16) Uani 1 1 d . . . . .
C53 C 0.3447(5) 0.5634(3) 0.6113(3) 0.0189(15) Uani 1 1 d . . . . .
H53 H 0.388337 0.535177 0.627643 0.023 Uiso 1 1 calc R U . . .
C54 C 0.1440(4) 0.6895(3) 0.5383(2) 0.0128(13) Uani 1 1 d . . . . .
H54A H 0.106426 0.675583 0.503361 0.015 Uiso 1 1 calc R U . . .
H54B H 0.180452 0.722756 0.530945 0.015 Uiso 1 1 calc R U . . .
C55 C 0.6329(5) 0.8571(3) 0.5532(3) 0.0248(17) Uani 1 1 d . . . . .
H55A H 0.640331 0.858439 0.515469 0.030 Uiso 1 1 calc R U . . .
H55B H 0.695064 0.866018 0.577233 0.030 Uiso 1 1 calc R U . . .
C56 C 0.5600(5) 0.9004(4) 0.5611(3) 0.0305(19) Uani 1 1 d . . . . .
C57 C 0.5799(7) 0.9572(4) 0.5679(3) 0.043(2) Uani 1 1 d . . . . .
H57 H 0.642806 0.970552 0.571137 0.052 Uiso 1 1 calc R U . . .
C58 C 0.5083(8) 0.9936(5) 0.5701(4) 0.057(3) Uani 1 1 d . . . . .
H58 H 0.521164 1.032801 0.574788 0.068 Uiso 1 1 calc R U . . .
C59 C 0.4173(8) 0.9739(5) 0.5654(4) 0.057(3) Uani 1 1 d . . . . .
H59 H 0.366754 0.999072 0.566595 0.068 Uiso 1 1 calc R U . . .
C60 C 0.4008(6) 0.9162(4) 0.5588(3) 0.044(2) Uani 1 1 d . . . . .
H60 H 0.338209 0.902393 0.555868 0.053 Uiso 1 1 calc R U . . .
C61 C 0.6437(5) 0.7565(3) 0.5354(3) 0.0237(17) Uani 1 1 d . . . . .
H61A H 0.706999 0.745156 0.556569 0.028 Uiso 1 1 calc R U . . .
H61B H 0.651474 0.772181 0.500584 0.028 Uiso 1 1 calc R U . . .
C62 C 0.5797(5) 0.7065(3) 0.5255(3) 0.0224(16) Uani 1 1 d . . . . .
C63 C 0.6108(6) 0.6526(4) 0.5192(3) 0.0312(19) Uani 1 1 d . . . . .
H63 H 0.676080 0.645442 0.520883 0.037 Uiso 1 1 calc R U . . .
C64 C 0.5456(6) 0.6089(4) 0.5102(3) 0.0325(19) Uani 1 1 d . U . . .
H64 H 0.565636 0.571407 0.505770 0.039 Uiso 1 1 calc R U . . .
C65 C 0.4502(6) 0.6205(4) 0.5078(3) 0.036(2) Uani 1 1 d . U . . .
H65 H 0.404396 0.591135 0.501873 0.043 Uiso 1 1 calc R U . . .
C66 C 0.4240(5) 0.6746(3) 0.5140(3) 0.0292(18) Uani 1 1 d . U . . .
H66 H 0.358864 0.682658 0.511715 0.035 Uiso 1 1 calc R U . . .
C67 C 0.0226(5) 0.7573(3) 0.5463(3) 0.0186(15) Uani 1 1 d . . . . .
H67A H -0.039297 0.759478 0.556825 0.022 Uiso 1 1 calc R U . . .
H67B H 0.010283 0.753094 0.506655 0.022 Uiso 1 1 calc R U . . .
C68 C 0.0784(5) 0.8105(3) 0.5632(3) 0.0171(14) Uani 1 1 d . . . . .
C69 C 0.0674(5) 0.8593(3) 0.5324(3) 0.0288(18) Uani 1 1 d . . . . .
H69 H 0.024681 0.860149 0.498110 0.035 Uiso 1 1 calc R U . . .
C70 C 0.1197(6) 0.9068(3) 0.5523(3) 0.0326(19) Uani 1 1 d . . . . .
H70 H 0.112360 0.940816 0.532011 0.039 Uiso 1 1 calc R U . . .
C71 C 0.1817(6) 0.9041(3) 0.6012(3) 0.0299(18) Uani 1 1 d . . . . .
H71 H 0.217580 0.936433 0.615242 0.036 Uiso 1 1 calc R U . . .
C72 C 0.1924(5) 0.8551(3) 0.6300(3) 0.0226(16) Uani 1 1 d . . . . .
H72 H 0.236696 0.853541 0.663698 0.027 Uiso 1 1 calc R U . . .
C73 C 0.0141(5) 0.6608(3) 0.5814(3) 0.0199(15) Uani 1 1 d . . . . .
H73A H -0.002765 0.637401 0.548390 0.024 Uiso 1 1 calc R U . . .
H73B H -0.045192 0.676206 0.589011 0.024 Uiso 1 1 calc R U . . .
C74 C 0.0643(4) 0.6253(3) 0.6280(3) 0.0150(14) Uani 1 1 d . . . . .
C75 C 0.0461(5) 0.5681(3) 0.6319(3) 0.0279(17) Uani 1 1 d . . . . .
H75 H 0.001242 0.549649 0.604253 0.034 Uiso 1 1 calc R U . . .
C76 C 0.0941(6) 0.5384(3) 0.6764(3) 0.0343(19) Uani 1 1 d . . . . .
H76 H 0.081857 0.499432 0.679971 0.041 Uiso 1 1 calc R U . . .
C77 C 0.1608(6) 0.5664(3) 0.7161(3) 0.0307(19) Uani 1 1 d . . . . .
H77 H 0.195022 0.546835 0.746929 0.037 Uiso 1 1 calc R U . . .
C78 C 0.1756(5) 0.6230(3) 0.7093(3) 0.0210(16) Uani 1 1 d . . . . .
H78 H 0.221208 0.641978 0.736056 0.025 Uiso 1 1 calc R U . . .
Cu4 Cu 0.15261(5) 0.73278(3) 0.64687(3) 0.01245(18) Uani 1 1 d . . . . .
Cl4 Cl 0.26532(14) 0.48148(9) 0.54136(10) 0.0451(6) Uani 1 1 d . . . . .
O4 O 0.2907(3) 0.71085(19) 0.62820(17) 0.0160(10) Uani 1 1 d . . . . .
N4 N 0.0878(4) 0.7657(2) 0.3337(2) 0.0154(12) Uani 1 1 d . U . . .
C4 C 0.3583(5) 0.5990(3) 0.2835(3) 0.0186(15) Uani 1 1 d . . . . .
O5 O 0.1730(5) 0.3684(3) 0.5238(4) 0.078(3) Uani 1 1 d . . . . .
N5 N 0.2228(4) 0.8427(2) 0.3400(2) 0.0190(13) Uani 1 1 d . . . . .
C5 C 0.3650(5) 0.5502(3) 0.3151(3) 0.0194(15) Uani 1 1 d . . . . .
H5 H 0.321525 0.520062 0.304674 0.023 Uiso 1 1 calc R U . . .
O6 O 0.1016(6) 0.3127(4) 0.5678(3) 0.098(4) Uani 1 1 d . . . . .
N6 N 0.2008(4) 0.6824(2) 0.3811(2) 0.0156(12) Uani 1 1 d . U . . .
C6 C 0.4350(5) 0.5464(3) 0.3616(3) 0.0221(16) Uani 1 1 d . . . . .
O7 O 0.1991(4) 0.2809(3) 0.5251(3) 0.0470(16) Uani 1 1 d . . . . .
N7 N 0.4896(4) 0.7426(2) 0.1791(2) 0.0147(12) Uani 1 1 d . . . . .
C7 C 0.5012(5) 0.5890(3) 0.3779(3) 0.0186(15) Uani 1 1 d . . . . .
H7 H 0.550481 0.584763 0.409295 0.022 Uiso 1 1 calc R U . . .
O8 O 0.1979(5) 0.1110(3) 0.5226(3) 0.0585(19) Uani 1 1 d . . . . .
N8 N 0.4236(4) 0.7183(2) 0.1511(2) 0.0174(12) Uani 1 1 d . . . . .
C8 C 0.2834(5) 0.6047(3) 0.2317(3) 0.0222(16) Uani 1 1 d . . . . .
H8A H 0.275240 0.567520 0.213482 0.027 Uiso 1 1 calc R U . . .
H8B H 0.307058 0.631213 0.207653 0.027 Uiso 1 1 calc R U . . .
O9 O 0.2204(5) 0.0444(3) 0.5847(2) 0.0512(17) Uani 1 1 d . . . . .
N9 N 0.3604(4) 0.6968(3) 0.1215(2) 0.0263(14) Uani 1 1 d . . . . .
C9 C 0.1869(5) 0.6250(3) 0.2380(2) 0.0181(15) Uani 1 1 d . U . . .
O10 O 0.2037(6) 0.0233(3) 0.4990(3) 0.062(2) Uani 1 1 d . . . . .
N10 N 0.3682(4) 0.7550(2) 0.3888(2) 0.0196(13) Uani 1 1 d . . . . .
C10 C 0.1733(4) 0.6795(3) 0.2557(2) 0.0144(14) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.219(4) . ?
Cu1 N1 2.060(5) . ?
Cu1 N2 1.998(6) . ?
Cu1 N3 2.001(5) . ?
Cu1 N7 1.998(5) . ?
Cl1 C6 1.749(7) . ?
O1 C3 1.327(8) . ?
N1 C1 1.488(8) . ?
N1 C16 1.487(9) . ?
N1 C22 1.485(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.509(9) . ?
O11 H11A 0.8701 . ?
O11 H11B 0.8700 . ?
N11 N12 1.166(8) . ?
N11 N10 1.204(8) . ?
C11 C12 1.407(9) . ?
C11 C15 1.485(10) . ?
C11 C10 1.418(9) . ?
O12 H12A 0.8698 . ?
O12 H12B 0.8701 . ?
C12 H12 0.9500 . ?
C12 C13 1.361(11) . ?
O13 H13A 0.8706 . ?
O13 H13B 0.8696 . ?
N13 Cu3 2.016(5) . ?
N13 C40 1.515(8) . ?
N13 C55 1.475(10) . ?
N13 C61 1.489(9) . ?
C13 C14 1.388(11) . ?
C13 Cl2 1.761(7) . ?
O14 H14A 0.8698 . ?
O14 H14B 0.8694 . ?
N14 Cu3 2.003(7) . ?
N14 C56 1.365(10) . ?
N14 C60 1.347(10) . ?
C14 H14 0.9500 . ?
C14 C9 1.401(10) . ?
N15 Cu3 2.004(6) . ?
N15 C62 1.359(9) . ?
N15 C66 1.331(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N4 1.507(8) . ?
N16 C54 1.507(8) . ?
N16 C67 1.491(8) . ?
N16 C73 1.481(8) . ?
N16 Cu4 2.046(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.503(9) . ?
N17 C68 1.355(8) . ?
N17 C72 1.352(9) . ?
N17 Cu4 2.002(6) . ?
C17 C18 1.390(10) . ?
C17 N2 1.353(8) . ?
N18 C74 1.359(8) . ?
N18 C78 1.341(8) . ?
N18 Cu4 2.017(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(10) . ?
N19 N20 1.187(8) . ?
N19 Cu3 1.941(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(10) . ?
N20 N21 1.136(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(10) . ?
C21 H21 0.9500 . ?
C21 N2 1.336(9) . ?
Cu2 N4 2.034(5) . ?
Cu2 N5 2.005(6) . ?
Cu2 N6 2.009(6) . ?
Cu2 N10 1.956(5) . ?
O2 C10 1.347(8) . ?
C2 C3 1.422(9) . ?
C2 C7 1.388(9) . ?
N22 N23 1.176(8) . ?
N22 Cu4 1.995(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.507(9) . ?
N23 N24 1.163(8) . ?
C23 C24 1.371(10) . ?
C23 N3 1.370(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(10) . ?
N25 O5 1.221(9) . ?
N25 O6 1.222(9) . ?
N25 O7 1.222(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(10) . ?
N26 O8 1.261(10) . ?
N26 O9 1.274(9) . ?
N26 O10 1.258(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(10) . ?
C27 H27 0.9500 . ?
C27 N3 1.350(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.501(10) . ?
C28 N4 1.480(9) . ?
C29 C30 1.369(11) . ?
C29 N5 1.343(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(14) . ?
Cl3 C45 1.753(7) . ?
O3 C42 1.354(8) . ?
C3 C4 1.406(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(11) . ?
C33 H33 0.9500 . ?
C33 N5 1.332(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.504(9) . ?
C34 N4 1.474(9) . ?
C35 C36 1.383(10) . ?
C35 N6 1.361(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(10) . ?
C39 H39 0.9500 . ?
C39 N6 1.338(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.500(10) . ?
C41 C42 1.415(9) . ?
C41 C46 1.401(10) . ?
C42 C43 1.413(10) . ?
C43 C44 1.392(9) . ?
C43 C47 1.507(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(10) . ?
C45 C46 1.368(11) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.520(9) . ?
C48 C49 1.405(9) . ?
C48 C53 1.383(10) . ?
C49 C50 1.415(8) . ?
C49 O4 1.329(8) . ?
C50 C51 1.374(9) . ?
C50 C54 1.506(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(10) . ?
C52 C53 1.391(10) . ?
C52 Cl4 1.752(7) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.516(11) . ?
C56 C57 1.380(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.358(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.377(15) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(14) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.491(10) . ?
C62 C63 1.378(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.357(12) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.508(9) . ?
C68 C69 1.388(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.389(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.362(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.366(10) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.504(9) . ?
C74 C75 1.389(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(11) . ?
C76 H76 0.9500 . ?
C76 C77 1.398(11) . ?
C77 H77 0.9500 . ?
C77 C78 1.377(11) . ?
C78 H78 0.9500 . ?
Cu4 O4 2.214(4) . ?
C4 C5 1.401(9) . ?
C4 C8 1.513(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(10) . ?
C6 C7 1.390(10) . ?
N7 N8 1.204(7) . ?
C7 H7 0.9500 . ?
N8 N9 1.164(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.518(9) . ?
C9 C10 1.399(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 O1 93.76(18) . . ?
N2 Cu1 O1 97.02(19) . . ?
N2 Cu1 N1 82.2(2) . . ?
N2 Cu1 N3 163.0(2) . . ?
N3 Cu1 O1 90.93(19) . . ?
N3 Cu1 N1 82.3(2) . . ?
N7 Cu1 O1 94.38(19) . . ?
N7 Cu1 N1 171.3(2) . . ?
N7 Cu1 N2 93.7(2) . . ?
N7 Cu1 N3 100.7(2) . . ?
C3 O1 Cu1 111.0(4) . . ?
C1 N1 Cu1 109.1(4) . . ?
C16 N1 Cu1 106.2(4) . . ?
C16 N1 C1 108.2(5) . . ?
C22 N1 Cu1 107.7(4) . . ?
C22 N1 C1 112.7(5) . . ?
C22 N1 C16 112.7(5) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
N1 C1 C2 114.5(5) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H11A O11 H11B 104.5 . . ?
N12 N11 N10 176.1(7) . . ?
C12 C11 C15 120.8(6) . . ?
C12 C11 C10 119.9(6) . . ?
C10 C11 C15 119.2(6) . . ?
H12A O12 H12B 104.5 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(6) . . ?
C13 C12 H12 120.2 . . ?
H13A O13 H13B 104.5 . . ?
C40 N13 Cu3 108.7(4) . . ?
C55 N13 Cu3 107.9(4) . . ?
C55 N13 C40 109.2(5) . . ?
C55 N13 C61 110.9(5) . . ?
C61 N13 Cu3 108.1(4) . . ?
C61 N13 C40 112.0(5) . . ?
C12 C13 C14 121.9(7) . . ?
C12 C13 Cl2 119.1(6) . . ?
C14 C13 Cl2 119.1(6) . . ?
H14A O14 H14B 104.6 . . ?
C56 N14 Cu3 114.0(5) . . ?
C60 N14 Cu3 128.3(6) . . ?
C60 N14 C56 117.5(8) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C9 119.7(7) . . ?
C9 C14 H14 120.2 . . ?
C62 N15 Cu3 113.3(5) . . ?
C66 N15 Cu3 126.4(6) . . ?
C66 N15 C62 120.0(7) . . ?
C11 C15 H15A 108.7 . . ?
C11 C15 H15B 108.7 . . ?
C11 C15 N4 114.3(5) . . ?
H15A C15 H15B 107.6 . . ?
N4 C15 H15A 108.7 . . ?
N4 C15 H15B 108.7 . . ?
C54 N16 Cu4 109.7(4) . . ?
C67 N16 C54 107.8(5) . . ?
C67 N16 Cu4 107.7(4) . . ?
C73 N16 C54 111.6(5) . . ?
C73 N16 C67 112.4(5) . . ?
C73 N16 Cu4 107.6(4) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 C17 110.7(5) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C68 N17 Cu4 114.1(4) . . ?
C72 N17 C68 119.5(6) . . ?
C72 N17 Cu4 126.4(5) . . ?
C18 C17 C16 123.6(6) . . ?
N2 C17 C16 115.0(6) . . ?
N2 C17 C18 121.4(6) . . ?
C74 N18 Cu4 113.5(4) . . ?
C78 N18 C74 118.3(6) . . ?
C78 N18 Cu4 127.8(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(7) . . ?
C19 C18 H18 120.5 . . ?
N20 N19 Cu3 130.5(5) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(7) . . ?
C20 C19 H19 120.0 . . ?
N21 N20 N19 175.2(7) . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.4(7) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 118.9 . . ?
N2 C21 C20 122.2(6) . . ?
N2 C21 H21 118.9 . . ?
N5 Cu2 N4 82.1(2) . . ?
N5 Cu2 N6 164.2(2) . . ?
N6 Cu2 N4 82.9(2) . . ?
N10 Cu2 N4 178.5(2) . . ?
N10 Cu2 N5 99.3(2) . . ?
N10 Cu2 N6 95.7(2) . . ?
C17 N2 Cu1 114.7(4) . . ?
C21 N2 Cu1 126.4(5) . . ?
C21 N2 C17 118.9(6) . . ?
C3 C2 C1 118.6(6) . . ?
C7 C2 C1 120.3(6) . . ?
C7 C2 C3 120.9(6) . . ?
N23 N22 Cu4 122.5(5) . . ?
N1 C22 H22A 109.7 . . ?
N1 C22 H22B 109.7 . . ?
N1 C22 C23 110.0(5) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
N24 N23 N22 175.1(7) . . ?
C24 C23 C22 123.5(6) . . ?
N3 C23 C22 114.4(6) . . ?
N3 C23 C24 122.1(6) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
O5 N25 O6 122.0(9) . . ?
O5 N25 O7 119.3(8) . . ?
O7 N25 O6 118.6(8) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(7) . . ?
C26 C25 H25 120.7 . . ?
O8 N26 O9 120.8(8) . . ?
O10 N26 O8 119.0(8) . . ?
O10 N26 O9 120.2(8) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.3(7) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 118.7 . . ?
N3 C27 C26 122.5(6) . . ?
N3 C27 H27 118.7 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
N4 C28 H28A 109.7 . . ?
N4 C28 H28B 109.7 . . ?
N4 C28 C29 109.8(6) . . ?
C30 C29 C28 121.2(7) . . ?
N5 C29 C28 116.9(6) . . ?
N5 C29 C30 121.8(7) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(8) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.5(8) . . ?
C32 C31 H31 120.8 . . ?
N14 Cu3 N13 82.4(2) . . ?
N14 Cu3 N15 163.8(3) . . ?
N15 Cu3 N13 83.0(2) . . ?
N19 Cu3 N13 172.6(3) . . ?
N19 Cu3 N14 95.8(3) . . ?
N19 Cu3 N15 99.5(3) . . ?
C23 N3 Cu1 114.9(4) . . ?
C27 N3 Cu1 127.1(4) . . ?
C27 N3 C23 117.6(6) . . ?
O1 C3 C2 120.3(6) . . ?
O1 C3 C4 121.3(6) . . ?
C4 C3 C2 118.4(6) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.1(9) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.3 . . ?
N5 C33 C32 121.5(8) . . ?
N5 C33 H33 119.3 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
N4 C34 H34A 109.6 . . ?
N4 C34 H34B 109.6 . . ?
N4 C34 C35 110.3(5) . . ?
C36 C35 C34 123.5(6) . . ?
N6 C35 C34 115.4(6) . . ?
N6 C35 C36 121.0(6) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(7) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.5(7) . . ?
C38 C37 H37 120.8 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.7(7) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.1 . . ?
N6 C39 C38 121.7(7) . . ?
N6 C39 H39 119.1 . . ?
N13 C40 H40A 108.7 . . ?
N13 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 N13 114.3(5) . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C42 C41 C40 121.3(6) . . ?
C46 C41 C40 119.4(6) . . ?
C46 C41 C42 119.3(7) . . ?
O3 C42 C41 116.0(6) . . ?
O3 C42 C43 123.9(6) . . ?
C43 C42 C41 120.0(6) . . ?
C42 C43 C47 123.0(6) . . ?
C44 C43 C42 118.7(6) . . ?
C44 C43 C47 118.2(6) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(7) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 Cl3 119.0(6) . . ?
C46 C45 Cl3 120.1(5) . . ?
C46 C45 C44 120.9(7) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(6) . . ?
C45 C46 H46 119.9 . . ?
C43 C47 H47A 108.4 . . ?
C43 C47 H47B 108.4 . . ?
C43 C47 C48 115.3(5) . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C49 C48 C47 118.4(6) . . ?
C53 C48 C47 121.5(6) . . ?
C53 C48 C49 120.1(6) . . ?
C48 C49 C50 119.0(6) . . ?
O4 C49 C48 120.9(5) . . ?
O4 C49 C50 120.1(5) . . ?
C49 C50 C54 118.0(6) . . ?
C51 C50 C49 120.1(6) . . ?
C51 C50 C54 121.8(6) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(6) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 121.1(6) . . ?
C51 C52 Cl4 120.2(5) . . ?
C53 C52 Cl4 118.7(6) . . ?
C48 C53 C52 119.6(6) . . ?
C48 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
N16 C54 H54A 108.8 . . ?
N16 C54 H54B 108.8 . . ?
C50 C54 N16 113.9(5) . . ?
C50 C54 H54A 108.8 . . ?
C50 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
N13 C55 H55A 109.7 . . ?
N13 C55 H55B 109.7 . . ?
N13 C55 C56 110.1(6) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
N14 C56 C55 114.4(7) . . ?
N14 C56 C57 122.3(8) . . ?
C57 C56 C55 123.1(7) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(9) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(10) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.7 . . ?
C58 C59 C60 118.6(9) . . ?
C60 C59 H59 120.7 . . ?
N14 C60 C59 122.3(9) . . ?
N14 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
N13 C61 H61A 109.7 . . ?
N13 C61 H61B 109.7 . . ?
N13 C61 C62 109.7(6) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
N15 C62 C61 116.0(7) . . ?
N15 C62 C63 120.4(7) . . ?
C63 C62 C61 123.6(7) . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.1(8) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.3(8) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 120.6 . . ?
C66 C65 C64 118.7(8) . . ?
C66 C65 H65 120.6 . . ?
N15 C66 C65 122.4(8) . . ?
N15 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
N16 C67 H67A 109.7 . . ?
N16 C67 H67B 109.7 . . ?
N16 C67 C68 109.8(5) . . ?
H67A C67 H67B 108.2 . . ?
C68 C67 H67A 109.7 . . ?
C68 C67 H67B 109.7 . . ?
N17 C68 C67 116.0(6) . . ?
N17 C68 C69 120.6(6) . . ?
C69 C68 C67 123.4(6) . . ?
C68 C69 H69 120.4 . . ?
C68 C69 C70 119.2(7) . . ?
C70 C69 H69 120.4 . . ?
C69 C70 H70 120.4 . . ?
C71 C70 C69 119.2(7) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(7) . . ?
C72 C71 H71 119.9 . . ?
N17 C72 C71 121.4(7) . . ?
N17 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
N16 C73 H73A 109.8 . . ?
N16 C73 H73B 109.8 . . ?
N16 C73 C74 109.5(5) . . ?
H73A C73 H73B 108.2 . . ?
C74 C73 H73A 109.8 . . ?
C74 C73 H73B 109.8 . . ?
N18 C74 C73 115.8(6) . . ?
N18 C74 C75 121.7(6) . . ?
C75 C74 C73 122.5(6) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 C74 119.2(7) . . ?
C76 C75 H75 120.4 . . ?
C75 C76 H76 120.4 . . ?
C75 C76 C77 119.3(7) . . ?
C77 C76 H76 120.4 . . ?
C76 C77 H77 120.9 . . ?
C78 C77 C76 118.2(7) . . ?
C78 C77 H77 120.9 . . ?
N18 C78 C77 123.3(7) . . ?
N18 C78 H78 118.4 . . ?
C77 C78 H78 118.4 . . ?
N16 Cu4 O4 93.22(18) . . ?
N17 Cu4 N16 82.8(2) . . ?
N17 Cu4 N18 163.4(2) . . ?
N17 Cu4 O4 95.92(19) . . ?
N18 Cu4 N16 82.4(2) . . ?
N18 Cu4 O4 92.56(19) . . ?
N22 Cu4 N16 170.6(2) . . ?
N22 Cu4 N17 95.2(2) . . ?
N22 Cu4 N18 98.1(2) . . ?
N22 Cu4 O4 96.16(19) . . ?
C49 O4 Cu4 109.4(3) . . ?
C15 N4 Cu2 108.3(4) . . ?
C28 N4 C15 107.9(5) . . ?
C28 N4 Cu2 107.0(4) . . ?
C34 N4 C15 113.3(5) . . ?
C34 N4 Cu2 108.1(4) . . ?
C34 N4 C28 112.0(5) . . ?
C3 C4 C8 118.6(6) . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 C8 121.2(6) . . ?
C29 N5 Cu2 112.5(5) . . ?
C33 N5 Cu2 127.5(5) . . ?
C33 N5 C29 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 H5 120.3 . . ?
C35 N6 Cu2 113.6(4) . . ?
C39 N6 Cu2 126.9(5) . . ?
C39 N6 C35 119.2(6) . . ?
C5 C6 Cl1 119.6(6) . . ?
C5 C6 C7 122.2(6) . . ?
C7 C6 Cl1 118.0(5) . . ?
N8 N7 Cu1 122.5(4) . . ?
C2 C7 C6 118.6(6) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N9 N8 N7 176.0(7) . . ?
C4 C8 H8A 108.4 . . ?
C4 C8 H8B 108.4 . . ?
C4 C8 C9 115.6(6) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C14 C9 C8 118.4(6) . . ?
C10 C9 C14 119.8(6) . . ?
C10 C9 C8 121.8(6) . . ?
N11 N10 Cu2 125.3(5) . . ?
O2 C10 C11 116.3(6) . . ?
O2 C10 C9 124.6(6) . . ?
C9 C10 C11 119.1(6) . . ?

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
Cu1 O1 C3 C2 50.9(7) . . . . ?
Cu1 O1 C3 C4 -128.3(5) . . . . ?
Cu1 N1 C1 C2 58.6(6) . . . . ?
Cu1 N1 C16 C17 35.2(6) . . . . ?
Cu1 N1 C22 C23 -35.0(6) . . . . ?
Cl1 C6 C7 C2 -172.4(5) . . . . ?
O1 C3 C4 C5 -175.5(6) . . . . ?
O1 C3 C4 C8 2.6(9) . . . . ?
N1 C1 C2 C3 -70.6(8) . . . . ?
N1 C1 C2 C7 114.6(7) . . . . ?
N1 C16 C17 C18 156.8(6) . . . . ?
N1 C16 C17 N2 -25.3(8) . . . . ?
N1 C22 C23 C24 -152.0(6) . . . . ?
N1 C22 C23 N3 29.8(8) . . . . ?
C1 N1 C16 C17 -81.8(6) . . . . ?
C1 N1 C22 C23 85.3(6) . . . . ?
C1 C2 C3 O1 2.1(9) . . . . ?
C1 C2 C3 C4 -178.7(6) . . . . ?
C1 C2 C7 C6 174.7(6) . . . . ?
C11 C12 C13 C14 -2.3(10) . . . . ?
C11 C12 C13 Cl2 177.9(5) . . . . ?
C11 C15 N4 Cu2 70.6(6) . . . . ?
C11 C15 N4 C28 -173.9(5) . . . . ?
C11 C15 N4 C34 -49.3(7) . . . . ?
C12 C11 C15 N4 101.1(7) . . . . ?
C12 C11 C10 O2 -179.4(5) . . . . ?
C12 C11 C10 C9 0.3(9) . . . . ?
C12 C13 C14 C9 1.1(10) . . . . ?
N13 C40 C41 C42 -81.8(7) . . . . ?
N13 C40 C41 C46 100.0(7) . . . . ?
N13 C55 C56 N14 -24.5(8) . . . . ?
N13 C55 C56 C57 160.8(7) . . . . ?
N13 C61 C62 N15 26.9(8) . . . . ?
N13 C61 C62 C63 -153.0(6) . . . . ?
C13 C14 C9 C8 -176.7(6) . . . . ?
C13 C14 C9 C10 0.9(10) . . . . ?
N14 C56 C57 C58 0.0(12) . . . . ?
C14 C9 C10 C11 -1.6(9) . . . . ?
C14 C9 C10 O2 178.2(6) . . . . ?
N15 C62 C63 C64 0.1(10) . . . . ?
C15 C11 C12 C13 178.9(6) . . . . ?
C15 C11 C10 O2 3.3(8) . . . . ?
C15 C11 C10 C9 -177.0(6) . . . . ?
N16 C67 C68 N17 -25.8(8) . . . . ?
N16 C67 C68 C69 154.8(6) . . . . ?
N16 C73 C74 N18 29.3(8) . . . . ?
N16 C73 C74 C75 -150.9(6) . . . . ?
C16 N1 C1 C2 173.7(5) . . . . ?
C16 N1 C22 C23 -151.8(5) . . . . ?
C16 C17 C18 C19 177.4(6) . . . . ?
C16 C17 N2 Cu1 1.2(7) . . . . ?
C16 C17 N2 C21 -179.2(6) . . . . ?
N17 C68 C69 C70 -1.7(11) . . . . ?
C17 C18 C19 C20 2.2(11) . . . . ?
N18 C74 C75 C76 0.7(11) . . . . ?
C18 C17 N2 Cu1 179.2(5) . . . . ?
C18 C17 N2 C21 -1.2(9) . . . . ?
C18 C19 C20 C21 -2.4(11) . . . . ?
C19 C20 C21 N2 0.8(10) . . . . ?
C20 C21 N2 Cu1 -179.5(5) . . . . ?
C20 C21 N2 C17 1.0(10) . . . . ?
Cl2 C13 C14 C9 -179.1(5) . . . . ?
N2 C17 C18 C19 -0.4(10) . . . . ?
C2 C3 C4 C5 5.4(10) . . . . ?
C2 C3 C4 C8 -176.5(6) . . . . ?
C22 N1 C1 C2 -60.9(7) . . . . ?
C22 N1 C16 C17 152.9(5) . . . . ?
C22 C23 C24 C25 -177.3(6) . . . . ?
C22 C23 N3 Cu1 -9.0(7) . . . . ?
C22 C23 N3 C27 177.7(5) . . . . ?
C23 C24 C25 C26 -1.0(11) . . . . ?
C24 C23 N3 Cu1 172.9(5) . . . . ?
C24 C23 N3 C27 -0.5(9) . . . . ?
C24 C25 C26 C27 1.2(10) . . . . ?
C25 C26 C27 N3 -1.0(10) . . . . ?
C26 C27 N3 Cu1 -171.8(5) . . . . ?
C26 C27 N3 C23 0.6(9) . . . . ?
C28 C29 C30 C31 175.4(8) . . . . ?
C28 C29 N5 Cu2 -7.3(8) . . . . ?
C28 C29 N5 C33 -178.8(6) . . . . ?
C29 C28 N4 C15 -82.7(6) . . . . ?
C29 C28 N4 Cu2 33.6(6) . . . . ?
C29 C28 N4 C34 151.9(5) . . . . ?
C29 C30 C31 C32 3.3(15) . . . . ?
C30 C29 N5 Cu2 168.9(6) . . . . ?
C30 C29 N5 C33 -2.6(10) . . . . ?
C30 C31 C32 C33 -2.9(15) . . . . ?
C31 C32 C33 N5 -0.3(13) . . . . ?
Cu3 N13 C40 C41 72.1(6) . . . . ?
Cu3 N13 C55 C56 35.4(6) . . . . ?
Cu3 N13 C61 C62 -33.8(6) . . . . ?
Cu3 N14 C56 C55 0.8(8) . . . . ?
Cu3 N14 C56 C57 175.6(6) . . . . ?
Cu3 N14 C60 C59 -174.6(6) . . . . ?
Cu3 N15 C62 C61 -6.0(7) . . . . ?
Cu3 N15 C62 C63 173.9(5) . . . . ?
Cu3 N15 C66 C65 -172.6(5) . . . . ?
Cl3 C45 C46 C41 175.6(5) . . . . ?
O3 C42 C43 C44 179.6(6) . . . . ?
O3 C42 C43 C47 -3.6(9) . . . . ?
N3 C23 C24 C25 0.7(10) . . . . ?
C3 C2 C7 C6 0.0(10) . . . . ?
C3 C4 C5 C6 -2.9(10) . . . . ?
C3 C4 C8 C9 -93.7(8) . . . . ?
C32 C33 N5 Cu2 -167.0(6) . . . . ?
C32 C33 N5 C29 3.1(11) . . . . ?
C34 C35 C36 C37 -176.5(6) . . . . ?
C34 C35 N6 Cu2 -6.7(7) . . . . ?
C34 C35 N6 C39 178.8(5) . . . . ?
C35 C34 N4 C15 86.4(6) . . . . ?
C35 C34 N4 Cu2 -33.6(6) . . . . ?
C35 C34 N4 C28 -151.2(5) . . . . ?
C35 C36 C37 C38 -2.2(10) . . . . ?
C36 C35 N6 Cu2 175.5(5) . . . . ?
C36 C35 N6 C39 1.1(9) . . . . ?
C36 C37 C38 C39 1.1(10) . . . . ?
C37 C38 C39 N6 1.1(10) . . . . ?
C38 C39 N6 Cu2 -175.9(5) . . . . ?
C38 C39 N6 C35 -2.2(9) . . . . ?
C40 N13 C55 C56 -82.6(6) . . . . ?
C40 N13 C61 C62 85.9(6) . . . . ?
C40 C41 C42 O3 2.2(8) . . . . ?
C40 C41 C42 C43 -174.6(6) . . . . ?
C40 C41 C46 C45 178.0(6) . . . . ?
C41 C42 C43 C44 -3.8(9) . . . . ?
C41 C42 C43 C47 172.9(6) . . . . ?
C42 C41 C46 C45 -0.3(9) . . . . ?
C42 C43 C44 C45 0.8(9) . . . . ?
C42 C43 C47 C48 74.8(8) . . . . ?
C43 C44 C45 Cl3 -175.9(5) . . . . ?
C43 C44 C45 C46 2.5(10) . . . . ?
C43 C47 C48 C49 -90.2(8) . . . . ?
C43 C47 C48 C53 91.9(8) . . . . ?
C44 C43 C47 C48 -108.5(7) . . . . ?
C44 C45 C46 C41 -2.8(10) . . . . ?
C46 C41 C42 O3 -179.6(5) . . . . ?
C46 C41 C42 C43 3.6(9) . . . . ?
C47 C43 C44 C45 -176.0(6) . . . . ?
C47 C48 C49 C50 -178.1(6) . . . . ?
C47 C48 C49 O4 -0.2(9) . . . . ?
C47 C48 C53 C52 179.4(6) . . . . ?
C48 C49 C50 C51 -1.0(9) . . . . ?
C48 C49 C50 C54 -178.9(5) . . . . ?
C48 C49 O4 Cu4 -124.7(5) . . . . ?
C49 C48 C53 C52 1.5(10) . . . . ?
C49 C50 C51 C52 0.7(10) . . . . ?
C49 C50 C54 N16 -71.2(7) . . . . ?
C50 C49 O4 Cu4 53.2(6) . . . . ?
C50 C51 C52 C53 0.7(11) . . . . ?
C50 C51 C52 Cl4 179.3(5) . . . . ?
C51 C50 C54 N16 111.0(7) . . . . ?
C51 C52 C53 C48 -1.8(11) . . . . ?
C53 C48 C49 C50 -0.1(9) . . . . ?
C53 C48 C49 O4 177.8(6) . . . . ?
C54 N16 C67 C68 -85.4(6) . . . . ?
C54 N16 C73 C74 84.5(6) . . . . ?
C54 C50 C51 C52 178.5(6) . . . . ?
C55 N13 C40 C41 -170.4(6) . . . . ?
C55 N13 C61 C62 -151.9(5) . . . . ?
C55 C56 C57 C58 174.3(8) . . . . ?
C56 N14 C60 C59 0.5(11) . . . . ?
C56 C57 C58 C59 -0.1(14) . . . . ?
C57 C58 C59 C60 0.4(15) . . . . ?
C58 C59 C60 N14 -0.6(14) . . . . ?
C60 N14 C56 C55 -175.0(6) . . . . ?
C60 N14 C56 C57 -0.2(11) . . . . ?
C61 N13 C40 C41 -47.2(7) . . . . ?
C61 N13 C55 C56 153.6(5) . . . . ?
C61 C62 C63 C64 179.9(6) . . . . ?
C62 N15 C66 C65 1.2(10) . . . . ?
C62 C63 C64 C65 0.1(10) . . . . ?
C63 C64 C65 C66 0.4(11) . . . . ?
C64 C65 C66 N15 -1.1(11) . . . . ?
C66 N15 C62 C61 179.4(6) . . . . ?
C66 N15 C62 C63 -0.7(10) . . . . ?
C67 N16 C54 C50 172.6(5) . . . . ?
C67 N16 C73 C74 -154.2(5) . . . . ?
C67 C68 C69 C70 177.7(7) . . . . ?
C68 N17 C72 C71 0.5(10) . . . . ?
C68 C69 C70 C71 1.1(11) . . . . ?
C69 C70 C71 C72 0.3(12) . . . . ?
C70 C71 C72 N17 -1.2(11) . . . . ?
C72 N17 C68 C67 -178.6(6) . . . . ?
C72 N17 C68 C69 0.9(10) . . . . ?
C73 N16 C54 C50 -63.5(6) . . . . ?
C73 N16 C67 C68 151.3(5) . . . . ?
C73 C74 C75 C76 -179.1(7) . . . . ?
C74 N18 C78 C77 -0.8(10) . . . . ?
C74 C75 C76 C77 -1.0(11) . . . . ?
C75 C76 C77 C78 0.4(11) . . . . ?
C76 C77 C78 N18 0.5(11) . . . . ?
C78 N18 C74 C73 180.0(6) . . . . ?
C78 N18 C74 C75 0.2(9) . . . . ?
Cu4 N16 C54 C50 55.6(6) . . . . ?
Cu4 N16 C67 C68 33.0(6) . . . . ?
Cu4 N16 C73 C74 -35.9(6) . . . . ?
Cu4 N17 C68 C67 4.7(7) . . . . ?
Cu4 N17 C68 C69 -175.8(5) . . . . ?
Cu4 N17 C72 C71 176.9(5) . . . . ?
Cu4 N18 C74 C73 -7.2(7) . . . . ?
Cu4 N18 C74 C75 173.1(5) . . . . ?
Cu4 N18 C78 C77 -172.5(5) . . . . ?
Cl4 C52 C53 C48 179.5(5) . . . . ?
O4 C49 C50 C51 -178.9(6) . . . . ?
O4 C49 C50 C54 3.2(9) . . . . ?
N4 C28 C29 C30 165.5(7) . . . . ?
N4 C28 C29 N5 -18.3(8) . . . . ?
N4 C34 C35 C36 -154.9(6) . . . . ?
N4 C34 C35 N6 27.4(7) . . . . ?
C4 C5 C6 Cl1 173.8(5) . . . . ?
C4 C5 C6 C7 -1.2(10) . . . . ?
C4 C8 C9 C14 -115.5(7) . . . . ?
C4 C8 C9 C10 66.9(9) . . . . ?
N5 C29 C30 C31 -0.6(13) . . . . ?
C5 C4 C8 C9 84.4(8) . . . . ?
C5 C6 C7 C2 2.6(10) . . . . ?
N6 C35 C36 C37 1.1(10) . . . . ?
C7 C2 C3 O1 176.9(6) . . . . ?
C7 C2 C3 C4 -3.9(10) . . . . ?
C8 C4 C5 C6 179.0(6) . . . . ?
C8 C9 C10 C11 175.9(6) . . . . ?
C8 C9 C10 O2 -4.3(10) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
C10 C11 C15 N4 -81.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
