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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L1
_database_code_depnum_ccdc_archive 'CCDC 2220005'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 N10'
_chemical_formula_sum            'C42 H56 N10'
_chemical_formula_weight         700.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.621(4)
_cell_length_b                   16.428(3)
_cell_length_c                   11.715(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.68(3)
_cell_angle_gamma                90
_cell_volume                     3960.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16601
_cell_measurement_theta_min      6.90
_cell_measurement_theta_max      66.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.560
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;

_exptl_absorpt_correction_T_min  0.0123
_exptl_absorpt_correction_T_max  0.9054
_exptl_absorpt_special_details   ?
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_ambient_temperature      100
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
;
3756 frames, detector distance = 65 mm
;
_diffrn_reflns_number            10667
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         5.218
_diffrn_reflns_theta_max         65.073
_diffrn_reflns_theta_full        65.073
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.667
_diffrn_reflns_point_group_measured_fraction_full 0.667
_reflns_number_total             4519
_reflns_number_gt                3703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.384
_reflns_Friedel_fraction_max     0.371
_reflns_Friedel_fraction_full    0.371

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.144.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.2(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4519
_refine_ls_number_parameters     481
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.74285(14) 0.0383(2) -0.3652(3) 0.0192(7) Uani 1 1 d . . . . .
C1 C 0.7547(2) 0.1026(2) -0.2941(4) 0.0284(10) Uani 1 1 d . . . . .
H1 H 0.726668 0.124060 -0.240195 0.034 Uiso 1 1 calc R U . . .
N2 N 0.79300(14) 0.02275(18) -0.4321(3) 0.0203(7) Uani 1 1 d . . . . .
C2 C 0.81516(19) 0.1302(3) -0.3161(4) 0.0294(10) Uani 1 1 d . . . . .
H2 H 0.837515 0.174821 -0.280111 0.035 Uiso 1 1 calc R U . . .
N3 N 0.69606(14) -0.08203(19) -0.2912(3) 0.0180(7) Uani 1 1 d . . . . .
C3 C 0.83819(19) 0.0798(2) -0.4026(4) 0.0228(9) Uani 1 1 d . . . . .
N4 N 0.66769(15) -0.15466(18) -0.3200(3) 0.0200(7) Uani 1 1 d . . . . .
C4 C 0.90264(18) 0.0850(2) -0.4594(4) 0.0264(10) Uani 1 1 d . . . . .
N5 N 0.60411(16) 0.0359(2) -0.2489(3) 0.0217(7) Uani 1 1 d . . . . .
C5 C 0.9565(2) 0.0741(5) -0.3674(6) 0.089(3) Uani 1 1 d . . . . .
H5A H 0.998629 0.077927 -0.401387 0.134 Uiso 1 1 calc R U . . .
H5B H 0.952489 0.020647 -0.331507 0.134 Uiso 1 1 calc R U . . .
H5C H 0.953505 0.116791 -0.309497 0.134 Uiso 1 1 calc R U . . .
N6 N 0.39918(14) 0.07154(18) 0.0591(3) 0.0188(7) Uani 1 1 d . . . . .
C6 C 0.9090(3) 0.0187(4) -0.5472(7) 0.094(3) Uani 1 1 d . . . . .
H6A H 0.948317 0.027918 -0.588215 0.140 Uiso 1 1 calc R U . . .
H6B H 0.870894 0.019331 -0.601569 0.140 Uiso 1 1 calc R U . . .
H6C H 0.912047 -0.034308 -0.508728 0.140 Uiso 1 1 calc R U . . .
N7 N 0.26786(14) 0.07338(18) 0.1773(3) 0.0186(7) Uani 1 1 d . . . . .
C7 C 0.9101(3) 0.1672(3) -0.5132(6) 0.0644(18) Uani 1 1 d . . . . .
H7A H 0.947540 0.166555 -0.560683 0.097 Uiso 1 1 calc R U . . .
H7B H 0.916970 0.208425 -0.453103 0.097 Uiso 1 1 calc R U . . .
H7C H 0.870711 0.180381 -0.560856 0.097 Uiso 1 1 calc R U . . .
N8 N 0.21170(15) 0.05444(19) 0.2247(3) 0.0208(7) Uani 1 1 d . . . . .
C8 C 0.72317(18) -0.0831(2) -0.1847(4) 0.0223(9) Uani 1 1 d . . . . .
H8 H 0.744787 -0.038970 -0.146155 0.027 Uiso 1 1 calc R U . . .
N9 N 0.30865(14) -0.05190(18) 0.1071(3) 0.0171(7) Uani 1 1 d . . . . .
C9 C 0.71425(19) -0.1588(2) -0.1415(4) 0.0245(9) Uani 1 1 d . . . . .
H9 H 0.728541 -0.178092 -0.067671 0.029 Uiso 1 1 calc R U . . .
C10 C 0.67965(17) -0.2022(2) -0.2282(4) 0.0211(9) Uani 1 1 d . . . . .
N10 N 0.33635(15) -0.12565(19) 0.1351(3) 0.0197(7) Uani 1 1 d . . . . .
C11 C 0.65742(19) -0.2900(2) -0.2268(4) 0.0252(9) Uani 1 1 d . . . . .
C12 C 0.7118(2) -0.3424(3) -0.1710(4) 0.0299(10) Uani 1 1 d . . . . .
H12A H 0.698856 -0.399805 -0.174911 0.045 Uiso 1 1 calc R U . . .
H12B H 0.719800 -0.326324 -0.090758 0.045 Uiso 1 1 calc R U . . .
H12C H 0.751465 -0.334754 -0.211381 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5968(2) -0.2965(3) -0.1568(5) 0.0376(12) Uani 1 1 d . . . . .
H13A H 0.585852 -0.353979 -0.146435 0.056 Uiso 1 1 calc R U . . .
H13B H 0.560152 -0.268737 -0.197643 0.056 Uiso 1 1 calc R U . . .
H13C H 0.605749 -0.270952 -0.081873 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6427(2) -0.3214(3) -0.3486(4) 0.0324(11) Uani 1 1 d . . . . .
H14A H 0.632677 -0.379701 -0.346168 0.049 Uiso 1 1 calc R U . . .
H14B H 0.680614 -0.312809 -0.393387 0.049 Uiso 1 1 calc R U . . .
H14C H 0.605322 -0.291969 -0.384125 0.049 Uiso 1 1 calc R U . . .
C15 C 0.68726(17) -0.0148(2) -0.3709(4) 0.0187(8) Uani 1 1 d . . . . .
H15 H 0.682833 -0.038288 -0.449753 0.022 Uiso 1 1 calc R U . . .
C16 C 0.62626(17) 0.0346(2) -0.3536(3) 0.0178(8) Uani 1 1 d . . . . .
C17 C 0.59633(19) 0.0762(2) -0.4460(3) 0.0228(9) Uani 1 1 d . . . . .
H17 H 0.614400 0.076294 -0.518527 0.027 Uiso 1 1 calc R U . . .
C18 C 0.53859(19) 0.1179(2) -0.4282(4) 0.0257(9) Uani 1 1 d . . . . .
H18 H 0.516198 0.145779 -0.489905 0.031 Uiso 1 1 calc R U . . .
C19 C 0.51410(18) 0.1184(2) -0.3207(4) 0.0240(9) Uani 1 1 d . . . . .
H19 H 0.474617 0.145742 -0.307819 0.029 Uiso 1 1 calc R U . . .
C21 C 0.52818(18) 0.0760(3) -0.1112(3) 0.0258(9) Uani 1 1 d . . . . .
H21A H 0.520938 0.018392 -0.090777 0.031 Uiso 1 1 calc R U . . .
H21B H 0.565104 0.095946 -0.060573 0.031 Uiso 1 1 calc R U . . .
C22 C 0.46876(17) 0.1234(2) -0.0832(3) 0.0206(9) Uani 1 1 d . . . . .
H22A H 0.431034 0.105665 -0.133652 0.025 Uiso 1 1 calc R U . . .
H22B H 0.475941 0.182110 -0.096464 0.025 Uiso 1 1 calc R U . . .
C23 C 0.45494(17) 0.1095(2) 0.0400(4) 0.0203(9) Uani 1 1 d . . . . .
C24 C 0.49826(18) 0.1323(2) 0.1287(4) 0.0229(9) Uani 1 1 d . . . . .
H24 H 0.537454 0.159375 0.113229 0.027 Uiso 1 1 calc R U . . .
C25 C 0.48456(19) 0.1158(2) 0.2400(4) 0.0261(9) Uani 1 1 d . . . . .
H25 H 0.514417 0.130574 0.301643 0.031 Uiso 1 1 calc R U . . .
C26 C 0.42768(18) 0.0779(2) 0.2605(4) 0.0220(9) Uani 1 1 d . . . . .
H26 H 0.416869 0.066538 0.336463 0.026 Uiso 1 1 calc R U . . .
C27 C 0.38617(17) 0.0565(2) 0.1684(3) 0.0170(8) Uani 1 1 d . . . . .
C28 C 0.32120(17) 0.0149(2) 0.1865(3) 0.0178(8) Uani 1 1 d . . . . .
H28 H 0.323511 -0.008019 0.265797 0.021 Uiso 1 1 calc R U . . .
C29 C 0.27903(18) -0.0507(2) 0.0004(3) 0.0219(9) Uani 1 1 d . . . . .
H29 H 0.257839 -0.005670 -0.036635 0.026 Uiso 1 1 calc R U . . .
C30 C 0.28573(19) -0.1271(2) -0.0431(4) 0.0226(9) Uani 1 1 d . . . . .
H30 H 0.269586 -0.146301 -0.115929 0.027 Uiso 1 1 calc R U . . .
C31 C 0.32184(18) -0.1719(2) 0.0431(4) 0.0199(8) Uani 1 1 d . . . . .
C32 C 0.34250(19) -0.2607(2) 0.0393(4) 0.0216(9) Uani 1 1 d . . . . .
C33 C 0.3577(2) -0.2952(3) 0.1585(4) 0.0309(10) Uani 1 1 d . . . . .
H33A H 0.372415 -0.351735 0.152476 0.046 Uiso 1 1 calc R U . . .
H33B H 0.318577 -0.293491 0.201584 0.046 Uiso 1 1 calc R U . . .
H33C H 0.392072 -0.262745 0.198228 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4039(2) -0.2681(3) -0.0313(4) 0.0280(9) Uani 1 1 d . . . . .
H34A H 0.415886 -0.325591 -0.037806 0.042 Uiso 1 1 calc R U . . .
H34B H 0.440019 -0.238113 0.007525 0.042 Uiso 1 1 calc R U . . .
H34C H 0.394412 -0.245322 -0.107814 0.042 Uiso 1 1 calc R U . . .
C35 C 0.28454(19) -0.3090(2) -0.0212(4) 0.0255(9) Uani 1 1 d . . . . .
H35A H 0.297130 -0.366064 -0.030157 0.038 Uiso 1 1 calc R U . . .
H35B H 0.273406 -0.285198 -0.096588 0.038 Uiso 1 1 calc R U . . .
H35C H 0.246792 -0.306012 0.025393 0.038 Uiso 1 1 calc R U . . .
C36 C 0.26703(19) 0.1504(2) 0.1376(4) 0.0247(9) Uani 1 1 d . . . . .
H36 H 0.301334 0.177147 0.102179 0.030 Uiso 1 1 calc R U . . .
C37 C 0.20897(18) 0.1825(2) 0.1571(4) 0.0246(9) Uani 1 1 d . . . . .
H37 H 0.193546 0.235528 0.137670 0.030 Uiso 1 1 calc R U . . .
C38 C 0.17619(18) 0.1213(2) 0.2119(3) 0.0206(9) Uani 1 1 d . . . . .
C39 C 0.10888(19) 0.1265(3) 0.2570(4) 0.0269(10) Uani 1 1 d . . . . .
C40 C 0.1057(2) 0.2036(3) 0.3293(5) 0.0416(12) Uani 1 1 d . . . . .
H40A H 0.061795 0.209579 0.355761 0.062 Uiso 1 1 calc R U . . .
H40B H 0.116012 0.250938 0.282981 0.062 Uiso 1 1 calc R U . . .
H40C H 0.137100 0.199606 0.395394 0.062 Uiso 1 1 calc R U . . .
C41 C 0.0560(2) 0.1316(4) 0.1573(5) 0.0529(15) Uani 1 1 d . . . . .
H41A H 0.012957 0.133582 0.188286 0.079 Uiso 1 1 calc R U . . .
H41B H 0.058799 0.083685 0.108144 0.079 Uiso 1 1 calc R U . . .
H41C H 0.062646 0.180939 0.112466 0.079 Uiso 1 1 calc R U . . .
C42 C 0.0960(2) 0.0530(3) 0.3315(5) 0.0493(15) Uani 1 1 d . . . . .
H42A H 0.052402 0.057376 0.359738 0.074 Uiso 1 1 calc R U . . .
H42B H 0.128348 0.051233 0.396441 0.074 Uiso 1 1 calc R U . . .
H42C H 0.098879 0.003131 0.286195 0.074 Uiso 1 1 calc R U . . .
C20 C 0.54874(18) 0.0781(2) -0.2323(4) 0.0207(9) 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
N1 C1 1.359(5) . ?
N1 N2 1.361(4) . ?
N1 C15 1.439(5) . ?
C1 C2 1.367(6) . ?
C1 H1 0.9500 . ?
N2 C3 1.351(5) . ?
C2 C3 1.414(6) . ?
C2 H2 0.9500 . ?
N3 C8 1.333(5) . ?
N3 N4 1.362(4) . ?
N3 C15 1.450(5) . ?
C3 C4 1.526(6) . ?
N4 C10 1.340(5) . ?
C4 C7 1.503(7) . ?
C4 C5 1.508(7) . ?
C4 C6 1.510(7) . ?
N5 C16 1.336(5) . ?
N5 C20 1.360(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C23 1.339(5) . ?
N6 C27 1.348(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N7 C36 1.349(5) . ?
N7 N8 1.352(4) . ?
N7 C28 1.459(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N8 C38 1.323(5) . ?
C8 C9 1.359(6) . ?
C8 H8 0.9500 . ?
N9 C29 1.355(5) . ?
N9 N10 1.370(4) . ?
N9 C28 1.451(5) . ?
C9 C10 1.399(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.513(6) . ?
N10 C31 1.337(5) . ?
C11 C12 1.527(6) . ?
C11 C14 1.529(6) . ?
C11 C13 1.543(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.390(5) . ?
C17 C18 1.400(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(6) . ?
C19 H19 0.9500 . ?
C21 C22 1.505(5) . ?
C21 C20 1.507(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.506(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.379(5) . ?
C24 C25 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.362(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.531(5) . ?
C28 H28 1.0000 . ?
C29 C30 1.365(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.421(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.522(5) . ?
C32 C33 1.521(6) . ?
C32 C34 1.561(6) . ?
C32 C35 1.565(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.341(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.519(6) . ?
C39 C42 1.523(7) . ?
C39 C40 1.527(7) . ?
C39 C41 1.548(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C1 N1 N2 112.7(3) . . ?
C1 N1 C15 127.7(4) . . ?
N2 N1 C15 119.5(3) . . ?
N1 C1 C2 105.8(4) . . ?
N1 C1 H1 127.1 . . ?
C2 C1 H1 127.1 . . ?
C3 N2 N1 105.1(3) . . ?
C1 C2 C3 107.1(4) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C8 N3 N4 111.6(3) . . ?
C8 N3 C15 129.8(3) . . ?
N4 N3 C15 118.3(3) . . ?
N2 C3 C2 109.4(4) . . ?
N2 C3 C4 122.2(4) . . ?
C2 C3 C4 128.4(3) . . ?
C10 N4 N3 105.0(3) . . ?
C7 C4 C5 108.4(5) . . ?
C7 C4 C6 110.3(5) . . ?
C5 C4 C6 108.0(5) . . ?
C7 C4 C3 110.4(4) . . ?
C5 C4 C3 107.7(4) . . ?
C6 C4 C3 111.9(4) . . ?
C16 N5 C20 118.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C23 N6 C27 118.0(3) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C36 N7 N8 111.4(3) . . ?
C36 N7 C28 129.5(3) . . ?
N8 N7 C28 118.6(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C38 N8 N7 104.2(3) . . ?
N3 C8 C9 107.6(3) . . ?
N3 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
C29 N9 N10 112.9(3) . . ?
C29 N9 C28 129.2(3) . . ?
N10 N9 C28 117.4(3) . . ?
C8 C9 C10 105.7(4) . . ?
C8 C9 H9 127.1 . . ?
C10 C9 H9 127.1 . . ?
N4 C10 C9 110.1(3) . . ?
N4 C10 C11 121.6(3) . . ?
C9 C10 C11 128.3(4) . . ?
C31 N10 N9 104.0(3) . . ?
C10 C11 C12 109.1(3) . . ?
C10 C11 C14 110.8(3) . . ?
C12 C11 C14 107.8(4) . . ?
C10 C11 C13 109.2(3) . . ?
C12 C11 C13 109.3(4) . . ?
C14 C11 C13 110.7(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 N3 111.5(3) . . ?
N1 C15 C16 109.5(3) . . ?
N3 C15 C16 113.0(3) . . ?
N1 C15 H15 107.5 . . ?
N3 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
N5 C16 C17 123.1(4) . . ?
N5 C16 C15 117.7(3) . . ?
C17 C16 C15 119.2(4) . . ?
C16 C17 C18 117.7(4) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 118.3(4) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 H21A 107.7 . . ?
C20 C21 H21A 107.7 . . ?
C22 C21 H21B 107.7 . . ?
C20 C21 H21B 107.7 . . ?
H21A C21 H21B 107.1 . . ?
C21 C22 C23 109.7(3) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N6 C23 C24 121.5(4) . . ?
N6 C23 C22 116.6(3) . . ?
C24 C23 C22 121.9(3) . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 118.5(4) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
N6 C27 C26 123.0(4) . . ?
N6 C27 C28 116.3(3) . . ?
C26 C27 C28 120.7(4) . . ?
N9 C28 N7 110.4(3) . . ?
N9 C28 C27 111.8(3) . . ?
N7 C28 C27 110.9(3) . . ?
N9 C28 H28 107.9 . . ?
N7 C28 H28 107.9 . . ?
C27 C28 H28 107.9 . . ?
N9 C29 C30 106.3(3) . . ?
N9 C29 H29 126.8 . . ?
C30 C29 H29 126.8 . . ?
C29 C30 C31 105.8(4) . . ?
C29 C30 H30 127.1 . . ?
C31 C30 H30 127.1 . . ?
N10 C31 C30 111.0(3) . . ?
N10 C31 C32 121.3(3) . . ?
C30 C31 C32 127.7(3) . . ?
C33 C32 C31 111.9(3) . . ?
C33 C32 C34 109.3(3) . . ?
C31 C32 C34 109.2(3) . . ?
C33 C32 C35 109.5(3) . . ?
C31 C32 C35 107.0(3) . . ?
C34 C32 C35 110.1(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N7 107.5(4) . . ?
C37 C36 H36 126.2 . . ?
N7 C36 H36 126.2 . . ?
C36 C37 C38 105.1(3) . . ?
C36 C37 H37 127.5 . . ?
C38 C37 H37 127.5 . . ?
N8 C38 C37 111.7(3) . . ?
N8 C38 C39 121.2(4) . . ?
C37 C38 C39 127.0(4) . . ?
C38 C39 C42 110.6(4) . . ?
C38 C39 C40 108.2(4) . . ?
C42 C39 C40 108.9(4) . . ?
C38 C39 C41 110.9(4) . . ?
C42 C39 C41 109.6(4) . . ?
C40 C39 C41 108.6(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C20 C19 122.2(4) . . ?
N5 C20 C21 114.4(3) . . ?
C19 C20 C21 123.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N1 C1 C2 0.2(5) . . . . ?
C15 N1 C1 C2 176.2(4) . . . . ?
C1 N1 N2 C3 -0.4(4) . . . . ?
C15 N1 N2 C3 -176.7(3) . . . . ?
N1 C1 C2 C3 0.1(5) . . . . ?
N1 N2 C3 C2 0.4(4) . . . . ?
N1 N2 C3 C4 -179.1(3) . . . . ?
C1 C2 C3 N2 -0.3(5) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C8 N3 N4 C10 -1.7(4) . . . . ?
C15 N3 N4 C10 -175.4(3) . . . . ?
N2 C3 C4 C7 121.9(5) . . . . ?
C2 C3 C4 C7 -57.5(6) . . . . ?
N2 C3 C4 C5 -120.0(5) . . . . ?
C2 C3 C4 C5 60.6(6) . . . . ?
N2 C3 C4 C6 -1.4(7) . . . . ?
C2 C3 C4 C6 179.2(5) . . . . ?
C36 N7 N8 C38 0.6(4) . . . . ?
C28 N7 N8 C38 174.2(3) . . . . ?
N4 N3 C8 C9 1.4(4) . . . . ?
C15 N3 C8 C9 174.2(4) . . . . ?
N3 C8 C9 C10 -0.6(4) . . . . ?
N3 N4 C10 C9 1.2(4) . . . . ?
N3 N4 C10 C11 -178.3(3) . . . . ?
C8 C9 C10 N4 -0.4(5) . . . . ?
C8 C9 C10 C11 179.1(4) . . . . ?
C29 N9 N10 C31 -1.4(4) . . . . ?
C28 N9 N10 C31 -174.3(3) . . . . ?
N4 C10 C11 C12 137.6(4) . . . . ?
C9 C10 C11 C12 -41.9(6) . . . . ?
N4 C10 C11 C14 19.1(5) . . . . ?
C9 C10 C11 C14 -160.4(4) . . . . ?
N4 C10 C11 C13 -103.1(4) . . . . ?
C9 C10 C11 C13 77.5(5) . . . . ?
C1 N1 C15 N3 -87.2(5) . . . . ?
N2 N1 C15 N3 88.5(4) . . . . ?
C1 N1 C15 C16 38.6(6) . . . . ?
N2 N1 C15 C16 -145.7(3) . . . . ?
C8 N3 C15 N1 39.2(5) . . . . ?
N4 N3 C15 N1 -148.4(3) . . . . ?
C8 N3 C15 C16 -84.6(5) . . . . ?
N4 N3 C15 C16 87.8(4) . . . . ?
C20 N5 C16 C17 1.8(5) . . . . ?
C20 N5 C16 C15 -178.4(3) . . . . ?
N1 C15 C16 N5 -97.7(4) . . . . ?
N3 C15 C16 N5 27.2(5) . . . . ?
N1 C15 C16 C17 82.1(4) . . . . ?
N3 C15 C16 C17 -153.0(3) . . . . ?
N5 C16 C17 C18 -3.1(6) . . . . ?
C15 C16 C17 C18 177.1(3) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C20 C21 C22 C23 177.0(3) . . . . ?
C27 N6 C23 C24 0.4(5) . . . . ?
C27 N6 C23 C22 178.5(3) . . . . ?
C21 C22 C23 N6 -115.7(4) . . . . ?
C21 C22 C23 C24 62.4(5) . . . . ?
N6 C23 C24 C25 0.3(6) . . . . ?
C22 C23 C24 C25 -177.7(4) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C23 N6 C27 C26 -0.4(5) . . . . ?
C23 N6 C27 C28 178.6(3) . . . . ?
C25 C26 C27 N6 -0.2(6) . . . . ?
C25 C26 C27 C28 -179.2(3) . . . . ?
C29 N9 C28 N7 35.7(5) . . . . ?
N10 N9 C28 N7 -152.8(3) . . . . ?
C29 N9 C28 C27 -88.2(4) . . . . ?
N10 N9 C28 C27 83.2(4) . . . . ?
C36 N7 C28 N9 -111.8(4) . . . . ?
N8 N7 C28 N9 75.9(4) . . . . ?
C36 N7 C28 C27 12.6(5) . . . . ?
N8 N7 C28 C27 -159.7(3) . . . . ?
N6 C27 C28 N9 44.2(4) . . . . ?
C26 C27 C28 N9 -136.7(3) . . . . ?
N6 C27 C28 N7 -79.4(4) . . . . ?
C26 C27 C28 N7 99.7(4) . . . . ?
N10 N9 C29 C30 1.7(4) . . . . ?
C28 N9 C29 C30 173.4(4) . . . . ?
N9 C29 C30 C31 -1.1(4) . . . . ?
N9 N10 C31 C30 0.7(4) . . . . ?
N9 N10 C31 C32 -178.6(3) . . . . ?
C29 C30 C31 N10 0.3(5) . . . . ?
C29 C30 C31 C32 179.5(4) . . . . ?
N10 C31 C32 C33 20.1(5) . . . . ?
C30 C31 C32 C33 -159.0(4) . . . . ?
N10 C31 C32 C34 -101.0(4) . . . . ?
C30 C31 C32 C34 80.0(5) . . . . ?
N10 C31 C32 C35 140.0(4) . . . . ?
C30 C31 C32 C35 -39.1(5) . . . . ?
N8 N7 C36 C37 -1.1(5) . . . . ?
C28 N7 C36 C37 -173.8(4) . . . . ?
N7 C36 C37 C38 1.0(5) . . . . ?
N7 N8 C38 C37 0.0(4) . . . . ?
N7 N8 C38 C39 -178.5(3) . . . . ?
C36 C37 C38 N8 -0.7(5) . . . . ?
C36 C37 C38 C39 177.7(4) . . . . ?
N8 C38 C39 C42 9.4(6) . . . . ?
C37 C38 C39 C42 -168.8(4) . . . . ?
N8 C38 C39 C40 128.6(4) . . . . ?
C37 C38 C39 C40 -49.6(6) . . . . ?
N8 C38 C39 C41 -112.4(4) . . . . ?
C37 C38 C39 C41 69.4(6) . . . . ?
C16 N5 C20 C19 1.1(6) . . . . ?
C16 N5 C20 C21 -179.7(3) . . . . ?
C18 C19 C20 N5 -2.5(6) . . . . ?
C18 C19 C20 C21 178.4(4) . . . . ?
C22 C21 C20 N5 177.9(3) . . . . ?
C22 C21 C20 C19 -3.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C30 H30 N8 0.95 2.63 3.259(5) 124.4 2_554 yes

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_C2
_database_code_depnum_ccdc_archive 'CCDC 2220007'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 Br2 Cu2 N10 [+ 1 CH3OH]'
_chemical_formula_sum            'C42 H56 Br2 Cu2 N10'
_chemical_formula_weight         987.86

# start Validation Reply Form
_vrf_PLAT910_sh2187_a_sq         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: The following settings were selected for the measurements: 
Theta min = 2.44 deg and Theta max = 31.59 deg.
The missing reflections have all theta values lower 
Theta min and therefore excluded.
;
# end Validation Reply Form


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.937(3)
_cell_length_b                   16.750(3)
_cell_length_c                   17.048(3)
_cell_angle_alpha                89.73(3)
_cell_angle_beta                 86.39(3)
_cell_angle_gamma                86.79(3)
_cell_volume                     4534.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47743
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      31.59

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.741
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.1065
_exptl_absorpt_correction_T_max  0.5370

_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 2977 frames, detector distance = 60 mm
;

_diffrn_reflns_number            76660
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.436
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             16721
_reflns_number_gt                10675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;


_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1027P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16721
_refine_ls_number_parameters     1033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1703
_refine_ls_wR_factor_gt          0.1548
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.46288(5) 1.14102(4) 0.82046(4) 0.04135(19) Uani 1 1 d . . . . .
Cu1 Cu 0.49953(5) 1.00762(4) 0.78747(5) 0.0382(2) Uani 1 1 d . . . . .
N1 N 0.6070(3) 0.8813(3) 0.7146(3) 0.0355(13) Uani 1 1 d . . . . .
C1 C 0.5333(4) 0.8388(4) 0.7402(4) 0.0343(15) Uani 1 1 d . . . . .
H1 H 0.545501 0.781904 0.723893 0.041 Uiso 1 1 calc R U . . .
Br2 Br 0.03964(5) 0.71052(4) 1.08212(4) 0.04027(18) Uani 1 1 d . . . . .
Cu2 Cu 0.01063(5) 0.70956(4) 0.95011(4) 0.0331(2) Uani 1 1 d . . . . .
C2 C 0.6740(5) 0.8518(4) 0.6680(4) 0.0423(17) Uani 1 1 d . . . . .
H2 H 0.682419 0.799282 0.647228 0.051 Uiso 1 1 calc R U . . .
N2 N 0.6154(3) 0.9584(3) 0.7329(3) 0.0328(12) Uani 1 1 d . . . . .
Br3 Br 0.56832(4) 0.63763(4) 0.66893(4) 0.03780(18) Uani 1 1 d . . . . .
C3 C 0.7264(4) 0.9128(4) 0.6572(4) 0.0421(17) Uani 1 1 d . . . . .
H3 H 0.778831 0.910910 0.627309 0.050 Uiso 1 1 calc R U . . .
N3 N 0.4615(4) 0.8674(3) 0.6993(3) 0.0379(13) Uani 1 1 d . . . . .
Cu3 Cu 0.53688(5) 0.50833(4) 0.70843(5) 0.0350(2) Uani 1 1 d . . . . .
Cu4 Cu 1.03029(5) 0.20754(4) 0.54950(4) 0.03209(19) Uani 1 1 d . . . . .
Br4 Br 1.05388(4) 0.20917(4) 0.41321(4) 0.03861(18) Uani 1 1 d . . . . .
C4 C 0.6887(4) 0.9787(4) 0.6983(4) 0.0352(15) Uani 1 1 d . . . . .
N4 N 0.4319(3) 0.9454(3) 0.7029(3) 0.0365(13) Uani 1 1 d . . . . .
C9 C 0.4183(5) 0.8251(4) 0.6492(4) 0.0485(19) Uani 1 1 d . . . . .
H9 H 0.427326 0.769959 0.636826 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6597(5) 1.1228(4) 0.6672(5) 0.058(2) Uani 1 1 d . . . . .
H8A H 0.683929 1.175239 0.667461 0.087 Uiso 1 1 calc R U . . .
H8B H 0.605200 1.125529 0.697459 0.087 Uiso 1 1 calc R U . . .
H8C H 0.651668 1.107211 0.612977 0.087 Uiso 1 1 calc R U . . .
C7 C 0.7253(6) 1.0816(5) 0.7912(5) 0.064(2) Uani 1 1 d . . . . .
H7A H 0.747999 1.134522 0.795281 0.096 Uiso 1 1 calc R U . . .
H7B H 0.762470 1.041621 0.815745 0.096 Uiso 1 1 calc R U . . .
H7C H 0.669027 1.082218 0.818079 0.096 Uiso 1 1 calc R U . . .
C6 C 0.8074(5) 1.0643(5) 0.6618(5) 0.054(2) Uani 1 1 d . . . . .
H6A H 0.824957 1.119419 0.661945 0.081 Uiso 1 1 calc R U . . .
H6B H 0.805191 1.046153 0.607390 0.081 Uiso 1 1 calc R U . . .
H6C H 0.847903 1.029573 0.688804 0.081 Uiso 1 1 calc R U . . .
N5 N 0.4960(3) 0.9088(3) 0.8652(3) 0.0292(11) Uani 1 1 d . . . . .
C5 C 0.7194(5) 1.0607(4) 0.7045(4) 0.0455(18) Uani 1 1 d . . . . .
C10 C 0.3591(5) 0.8777(5) 0.6199(5) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.318967 0.865941 0.583321 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3693(4) 0.9515(4) 0.6540(4) 0.0421(17) Uani 1 1 d . . . . .
C12 C 0.3236(5) 1.0302(4) 0.6381(5) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.3874(5) 1.0923(5) 0.6133(6) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.357341 1.141622 0.597005 0.106 Uiso 1 1 calc R U . . .
H13B H 0.424629 1.071265 0.569345 0.106 Uiso 1 1 calc R U . . .
H13C H 0.421002 1.103601 0.657748 0.106 Uiso 1 1 calc R U . . .
C14 C 0.2629(6) 1.0218(5) 0.5724(6) 0.075(3) Uani 1 1 d . . . . .
H14A H 0.237706 1.074628 0.559573 0.112 Uiso 1 1 calc R U . . .
H14B H 0.218422 0.986617 0.590062 0.112 Uiso 1 1 calc R U . . .
H14C H 0.293975 0.998961 0.525544 0.112 Uiso 1 1 calc R U . . .
C15 C 0.2726(5) 1.0597(5) 0.7129(6) 0.067(3) Uani 1 1 d . . . . .
H15A H 0.244396 1.111861 0.702716 0.101 Uiso 1 1 calc R U . . .
H15B H 0.310560 1.064775 0.755428 0.101 Uiso 1 1 calc R U . . .
H15C H 0.230382 1.021264 0.728221 0.101 Uiso 1 1 calc R U . . .
C16 C 0.5154(4) 0.8378(4) 0.8283(4) 0.0330(15) Uani 1 1 d . . . . .
C17 C 0.5188(4) 0.7656(3) 0.8670(4) 0.0347(15) Uani 1 1 d . . . . .
H17 H 0.535379 0.717773 0.839055 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4981(4) 0.7633(4) 0.9455(4) 0.0381(16) Uani 1 1 d . . . . .
H18 H 0.498869 0.713916 0.973261 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4762(4) 0.8344(3) 0.9839(4) 0.0334(15) Uani 1 1 d . . . . .
H19 H 0.460514 0.834343 1.038559 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4768(4) 0.9061(3) 0.9427(4) 0.0291(14) Uani 1 1 d . . . . .
C21 C 0.4594(4) 0.9842(3) 0.9853(4) 0.0313(14) Uani 1 1 d . . . . .
H21A H 0.418551 0.976709 1.030588 0.038 Uiso 1 1 calc R U . . .
H21B H 0.433824 1.023989 0.949506 0.038 Uiso 1 1 calc R U . . .
N31 N 0.0648(3) 0.7598(3) 0.7924(3) 0.0325(12) Uani 1 1 d . . . . .
C31 C -0.0094(4) 0.7144(4) 0.7789(3) 0.0307(14) Uani 1 1 d . . . . .
H31 H -0.017188 0.716865 0.721128 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1198(4) 0.7865(4) 0.7377(4) 0.0372(16) Uani 1 1 d . . . . .
H32 H 0.118307 0.780395 0.682412 0.045 Uiso 1 1 calc R U . . .
N32 N 0.0850(3) 0.7772(3) 0.8670(3) 0.0298(12) Uani 1 1 d . . . . .
N33 N -0.0851(3) 0.7529(3) 0.8179(3) 0.0290(12) Uani 1 1 d . . . . .
C33 C 0.1789(4) 0.8243(4) 0.7763(4) 0.0356(15) Uani 1 1 d . . . . .
H33 H 0.226572 0.849571 0.753554 0.043 Uiso 1 1 calc R U . . .
C34 C 0.1542(4) 0.8180(4) 0.8570(4) 0.0351(15) Uani 1 1 d . . . . .
N34 N -0.0964(3) 0.7547(3) 0.8977(3) 0.0327(12) Uani 1 1 d . . . . .
C35 C 0.1941(4) 0.8533(4) 0.9269(4) 0.0392(16) Uani 1 1 d . . . . .
N35 N 0.0162(3) 0.6087(3) 0.8752(3) 0.0268(11) Uani 1 1 d . . . . .
C36 C 0.2373(5) 0.7859(4) 0.9745(4) 0.0469(18) Uani 1 1 d . . . . .
H36A H 0.259368 0.808593 1.021399 0.070 Uiso 1 1 calc R U . . .
H36B H 0.283670 0.759731 0.941993 0.070 Uiso 1 1 calc R U . . .
H36C H 0.196221 0.746529 0.990443 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2604(5) 0.9112(5) 0.8976(5) 0.059(2) Uani 1 1 d . . . . .
H37A H 0.284738 0.935087 0.942688 0.088 Uiso 1 1 calc R U . . .
H37B H 0.233878 0.953403 0.866025 0.088 Uiso 1 1 calc R U . . .
H37C H 0.304954 0.881979 0.865297 0.088 Uiso 1 1 calc R U . . .
C38 C 0.1265(5) 0.8989(4) 0.9790(4) 0.0514(19) Uani 1 1 d . . . . .
H38A H 0.152915 0.925091 1.021606 0.077 Uiso 1 1 calc R U . . .
H38B H 0.086227 0.861499 1.001253 0.077 Uiso 1 1 calc R U . . .
H38C H 0.097002 0.939309 0.947522 0.077 Uiso 1 1 calc R U . . .
C39 C -0.1481(4) 0.7921(4) 0.7834(4) 0.0455(18) Uani 1 1 d . . . . .
H39 H -0.152729 0.798805 0.728493 0.055 Uiso 1 1 calc R U . . .
C40 C -0.2042(5) 0.8206(4) 0.8408(4) 0.0488(19) Uani 1 1 d . . . . .
H40 H -0.255782 0.850475 0.834362 0.059 Uiso 1 1 calc R U . . .
C41 C -0.1699(4) 0.7963(4) 0.9132(4) 0.0330(15) Uani 1 1 d . . . . .
C42 C -0.2055(4) 0.8116(4) 0.9957(4) 0.0423(17) Uani 1 1 d . . . . .
C43 C -0.2121(5) 0.7327(4) 1.0388(4) 0.0463(18) Uani 1 1 d . . . . .
H43A H -0.233027 0.742619 1.093345 0.070 Uiso 1 1 calc R U . . .
H43B H -0.156416 0.704573 1.037974 0.070 Uiso 1 1 calc R U . . .
H43C H -0.251096 0.699732 1.012916 0.070 Uiso 1 1 calc R U . . .
C44 C -0.2918(5) 0.8560(5) 0.9936(5) 0.068(2) Uani 1 1 d . . . . .
H44A H -0.313667 0.868906 1.047331 0.102 Uiso 1 1 calc R U . . .
H44B H -0.330715 0.822154 0.968751 0.102 Uiso 1 1 calc R U . . .
H44C H -0.286383 0.905574 0.963310 0.102 Uiso 1 1 calc R U . . .
C45 C -0.1465(5) 0.8642(4) 1.0392(5) 0.052(2) Uani 1 1 d . . . . .
H45A H -0.170321 0.874605 1.092795 0.078 Uiso 1 1 calc R U . . .
H45B H -0.140901 0.915005 1.011114 0.078 Uiso 1 1 calc R U . . .
H45C H -0.090955 0.836299 1.041139 0.078 Uiso 1 1 calc R U . . .
C46 C 0.0039(4) 0.6275(3) 0.7996(3) 0.0275(13) Uani 1 1 d . . . . .
C47 C 0.0068(4) 0.5717(4) 0.7401(3) 0.0338(15) Uani 1 1 d . . . . .
H47 H -0.001212 0.587872 0.687463 0.041 Uiso 1 1 calc R U . . .
C48 C 0.0214(4) 0.4918(4) 0.7584(4) 0.0399(16) Uani 1 1 d . . . . .
H48 H 0.022944 0.451885 0.718815 0.048 Uiso 1 1 calc R U . . .
C49 C 0.0336(4) 0.4716(4) 0.8356(4) 0.0348(15) Uani 1 1 d . . . . .
H49 H 0.044452 0.417164 0.849518 0.042 Uiso 1 1 calc R U . . .
C50 C 0.0301(4) 0.5309(3) 0.8936(3) 0.0270(13) Uani 1 1 d . . . . .
C51 C 0.0426(4) 0.5089(4) 0.9780(3) 0.0298(14) Uani 1 1 d . . . . .
H51A H 0.067956 0.553328 1.004324 0.036 Uiso 1 1 calc R U . . .
H51B H 0.081840 0.461039 0.979884 0.036 Uiso 1 1 calc R U . . .
N61 N 0.4389(3) 0.3928(3) 0.7951(3) 0.0298(12) Uani 1 1 d . . . . .
C61 C 0.5113(4) 0.3436(3) 0.7645(4) 0.0327(15) Uani 1 1 d . . . . .
H61 H 0.502561 0.287930 0.783597 0.039 Uiso 1 1 calc R U . . .
N62 N 0.4283(3) 0.4696(3) 0.7724(3) 0.0340(12) Uani 1 1 d . . . . .
C62 C 0.3737(4) 0.3681(4) 0.8414(4) 0.0386(16) Uani 1 1 d . . . . .
H62 H 0.367768 0.316300 0.863267 0.046 Uiso 1 1 calc R U . . .
N63 N 0.5882(3) 0.3677(3) 0.7972(3) 0.0314(12) Uani 1 1 d . . . . .
C63 C 0.3176(4) 0.4330(4) 0.8505(4) 0.0408(16) Uani 1 1 d . . . . .
H63 H 0.265150 0.435041 0.880367 0.049 Uiso 1 1 calc R U . . .
N64 N 0.6156(3) 0.4422(3) 0.7848(3) 0.0339(12) Uani 1 1 d . . . . .
C64 C 0.3524(4) 0.4953(4) 0.8074(4) 0.0347(15) Uani 1 1 d . . . . .
N65 N 0.5297(3) 0.4085(3) 0.6352(3) 0.0280(11) Uani 1 1 d . . . . .
C66 C 0.3133(5) 0.5974(4) 0.7072(4) 0.055(2) Uani 1 1 d . . . . .
H66A H 0.293480 0.653270 0.700043 0.082 Uiso 1 1 calc R U . . .
H66B H 0.274259 0.562134 0.684452 0.082 Uiso 1 1 calc R U . . .
H66C H 0.369451 0.588386 0.680747 0.082 Uiso 1 1 calc R U . . .
C67 C 0.3770(5) 0.6379(4) 0.8294(5) 0.0499(19) Uani 1 1 d . . . . .
H67A H 0.352868 0.692777 0.825038 0.075 Uiso 1 1 calc R U . . .
H67B H 0.432033 0.633242 0.800211 0.075 Uiso 1 1 calc R U . . .
H67C H 0.383728 0.624912 0.884785 0.075 Uiso 1 1 calc R U . . .
C68 C 0.2308(5) 0.5908(4) 0.8360(5) 0.054(2) Uani 1 1 d . . . . .
H68A H 0.209533 0.646387 0.829844 0.081 Uiso 1 1 calc R U . . .
H68B H 0.234149 0.578483 0.891991 0.081 Uiso 1 1 calc R U . . .
H68C H 0.192668 0.554973 0.812804 0.081 Uiso 1 1 calc R U . . .
C69 C 0.6366(4) 0.3249(4) 0.8469(4) 0.0394(16) Uani 1 1 d . . . . .
H69 H 0.629288 0.271551 0.863919 0.047 Uiso 1 1 calc R U . . .
C70 C 0.6981(5) 0.3736(4) 0.8678(4) 0.0410(17) Uani 1 1 d . . . . .
H70 H 0.741892 0.360835 0.901850 0.049 Uiso 1 1 calc R U . . .
C71 C 0.6824(4) 0.4463(4) 0.8281(4) 0.0353(15) Uani 1 1 d . . . . .
C72 C 0.7320(4) 0.5215(4) 0.8304(4) 0.0440(17) Uani 1 1 d . . . . .
C73 C 0.7696(5) 0.5388(4) 0.7481(5) 0.052(2) Uani 1 1 d . . . . .
H73A H 0.796923 0.589764 0.748200 0.078 Uiso 1 1 calc R U . . .
H73B H 0.724807 0.541855 0.711237 0.078 Uiso 1 1 calc R U . . .
H73C H 0.811334 0.495815 0.731978 0.078 Uiso 1 1 calc R U . . .
C74 C 0.8035(5) 0.5081(5) 0.8860(5) 0.058(2) Uani 1 1 d . . . . .
H74A H 0.828563 0.559078 0.895135 0.087 Uiso 1 1 calc R U . . .
H74B H 0.846529 0.470047 0.862186 0.087 Uiso 1 1 calc R U . . .
H74C H 0.780986 0.486683 0.936095 0.087 Uiso 1 1 calc R U . . .
C75 C 0.6740(5) 0.5915(4) 0.8603(4) 0.0495(19) Uani 1 1 d . . . . .
H75A H 0.705815 0.639775 0.861435 0.074 Uiso 1 1 calc R U . . .
H75B H 0.650831 0.579666 0.913481 0.074 Uiso 1 1 calc R U . . .
H75C H 0.627818 0.600014 0.825302 0.074 Uiso 1 1 calc R U . . .
C76 C 0.5162(4) 0.3399(3) 0.6759(3) 0.0269(13) Uani 1 1 d . . . . .
C77 C 0.5052(4) 0.2681(4) 0.6398(4) 0.0358(15) Uani 1 1 d . . . . .
H77 H 0.496360 0.221375 0.670316 0.043 Uiso 1 1 calc R U . . .
C78 C 0.5073(4) 0.2648(4) 0.5591(4) 0.0399(17) Uani 1 1 d . . . . .
H78 H 0.499283 0.216271 0.532746 0.048 Uiso 1 1 calc R U . . .
C79 C 0.5214(4) 0.3342(4) 0.5176(4) 0.0375(16) Uani 1 1 d . . . . .
H79 H 0.524842 0.333329 0.461746 0.045 Uiso 1 1 calc R U . . .
C80 C 0.5307(4) 0.4052(3) 0.5568(4) 0.0301(14) Uani 1 1 d . . . . .
C81 C 0.5429(4) 0.4808(3) 0.5113(3) 0.0290(14) Uani 1 1 d . . . . .
H81A H 0.579218 0.468966 0.462986 0.035 Uiso 1 1 calc R U . . .
H81B H 0.571451 0.518868 0.543357 0.035 Uiso 1 1 calc R U . . .
C91 C 1.0063(4) 0.2098(4) 0.7234(4) 0.0315(14) Uani 1 1 d . . . . .
H91 H 0.997767 0.211212 0.781993 0.038 Uiso 1 1 calc R U . . .
N91 N 0.9320(3) 0.2512(3) 0.6921(3) 0.0319(12) Uani 1 1 d . . . . .
C92 C 0.8641(4) 0.2862(4) 0.7333(4) 0.0390(16) Uani 1 1 d . . . . .
H92 H 0.855712 0.288451 0.788908 0.047 Uiso 1 1 calc R U . . .
N92 N 0.9239(3) 0.2585(3) 0.6134(3) 0.0347(12) Uani 1 1 d . . . . .
C93 C 0.8103(5) 0.3175(4) 0.6808(4) 0.0437(17) Uani 1 1 d . . . . .
H93 H 0.757416 0.345569 0.691885 0.052 Uiso 1 1 calc R U . . .
N93 N 1.0816(3) 0.2536(3) 0.7023(3) 0.0298(12) Uani 1 1 d . . . . .
C94 C 0.8509(4) 0.2989(4) 0.6055(4) 0.0346(15) Uani 1 1 d . . . . .
N94 N 1.1072(3) 0.2662(3) 0.6253(3) 0.0327(12) Uani 1 1 d . . . . .
C95 C 0.8193(5) 0.3195(5) 0.5258(4) 0.0477(19) Uani 1 1 d . . . . .
N95 N 1.0263(3) 0.1055(3) 0.6228(3) 0.0261(11) Uani 1 1 d . . . . .
C96 C 0.8080(5) 0.2426(5) 0.4829(4) 0.055(2) Uani 1 1 d . . . . .
H96A H 0.786678 0.254819 0.431293 0.083 Uiso 1 1 calc R U . . .
H96B H 0.767709 0.210812 0.513511 0.083 Uiso 1 1 calc R U . . .
H96C H 0.862280 0.212126 0.476105 0.083 Uiso 1 1 calc R U . . .
C97 C 0.8818(5) 0.3706(5) 0.4807(5) 0.056(2) Uani 1 1 d . . . . .
H97A H 0.860488 0.385247 0.429638 0.085 Uiso 1 1 calc R U . . .
H97B H 0.936042 0.340226 0.472670 0.085 Uiso 1 1 calc R U . . .
H97C H 0.889242 0.419123 0.510766 0.085 Uiso 1 1 calc R U . . .
C98 C 0.7349(5) 0.3665(6) 0.5363(5) 0.079(3) Uani 1 1 d . . . . .
H98A H 0.714334 0.379866 0.484613 0.118 Uiso 1 1 calc R U . . .
H98B H 0.741770 0.415843 0.565334 0.118 Uiso 1 1 calc R U . . .
H98C H 0.694288 0.334131 0.565690 0.118 Uiso 1 1 calc R U . . .
C99 C 1.1313(4) 0.2860(4) 0.7515(4) 0.0366(16) Uani 1 1 d . . . . .
H99 H 1.125809 0.283678 0.807254 0.044 Uiso 1 1 calc R U . . .
C100 C 1.1915(4) 0.3232(4) 0.7071(4) 0.0435(17) Uani 1 1 d . . . . .
H100 H 1.236253 0.351716 0.725503 0.052 Uiso 1 1 calc R U . . .
C101 C 1.1741(4) 0.3107(4) 0.6283(4) 0.0358(15) Uani 1 1 d . . . . .
C102 C 1.2185(4) 0.3411(4) 0.5539(4) 0.0421(17) Uani 1 1 d . . . . .
C103 C 1.2569(4) 0.2720(4) 0.5026(4) 0.0445(17) Uani 1 1 d . . . . .
H10A H 1.283715 0.293353 0.454246 0.067 Uiso 1 1 calc R U . . .
H10B H 1.212465 0.237163 0.489301 0.067 Uiso 1 1 calc R U . . .
H10C H 1.299094 0.241129 0.531400 0.067 Uiso 1 1 calc R U . . .
C104 C 1.2901(5) 0.3937(5) 0.5762(5) 0.069(3) Uani 1 1 d . . . . .
H10D H 1.319688 0.412964 0.528250 0.104 Uiso 1 1 calc R U . . .
H10E H 1.329784 0.362010 0.607074 0.104 Uiso 1 1 calc R U . . .
H10F H 1.266218 0.439451 0.607378 0.104 Uiso 1 1 calc R U . . .
C105 C 1.1556(5) 0.3916(4) 0.5084(5) 0.054(2) Uani 1 1 d . . . . .
H10G H 1.184871 0.415267 0.462476 0.080 Uiso 1 1 calc R U . . .
H10H H 1.129412 0.434258 0.542432 0.080 Uiso 1 1 calc R U . . .
H10I H 1.112068 0.357795 0.491165 0.080 Uiso 1 1 calc R U . . .
C106 C 1.0163(4) 0.1229(4) 0.6996(3) 0.0273(13) Uani 1 1 d . . . . .
C107 C 1.0158(4) 0.0666(4) 0.7587(4) 0.0327(15) Uani 1 1 d . . . . .
H107 H 1.009350 0.082407 0.812290 0.039 Uiso 1 1 calc R U . . .
C108 C 1.0248(4) -0.0137(4) 0.7383(4) 0.0366(15) Uani 1 1 d . . . . .
H108 H 1.024228 -0.054310 0.777427 0.044 Uiso 1 1 calc R U . . .
C109 C 1.0346(4) -0.0328(4) 0.6597(4) 0.0349(15) Uani 1 1 d . . . . .
H109 H 1.041527 -0.087370 0.644325 0.042 Uiso 1 1 calc R U . . .
C110 C 1.0344(4) 0.0265(3) 0.6027(3) 0.0280(13) Uani 1 1 d . . . . .
C111 C 1.0430(4) 0.0056(4) 0.5166(3) 0.0297(14) Uani 1 1 d . . . . .
H11A H 1.078849 -0.044328 0.509191 0.036 Uiso 1 1 calc R U . . .
H11B H 1.071258 0.048726 0.487183 0.036 Uiso 1 1 calc R U . . .
C65 C 0.3177(4) 0.5795(4) 0.7947(4) 0.0389(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3397(11) . ?
Cu1 N5 2.117(5) . ?
Cu1 N2 2.140(5) . ?
Cu1 N4 2.159(5) . ?
N1 N2 1.345(7) . ?
N1 C2 1.361(8) . ?
N1 C1 1.449(8) . ?
C1 N3 1.436(8) . ?
C1 C16 1.510(9) . ?
Br2 Cu2 2.3261(11) . ?
Cu2 N34 2.079(5) . ?
Cu2 N35 2.118(5) . ?
Cu2 N32 2.150(5) . ?
C2 C3 1.360(10) . ?
N2 C4 1.336(8) . ?
Br3 Cu3 2.3367(11) . ?
C3 C4 1.396(9) . ?
N3 C9 1.357(8) . ?
N3 N4 1.363(7) . ?
Cu3 N65 2.104(5) . ?
Cu3 N62 2.118(5) . ?
Cu3 N64 2.129(5) . ?
Cu4 N92 2.098(5) . ?
Cu4 N95 2.114(5) . ?
Cu4 N94 2.117(5) . ?
Cu4 Br4 2.3304(11) . ?
C4 C5 1.489(9) . ?
N4 C11 1.339(8) . ?
C9 C10 1.369(10) . ?
C8 C5 1.533(9) . ?
C7 C5 1.531(10) . ?
C6 C5 1.543(10) . ?
N5 C20 1.338(8) . ?
N5 C16 1.359(7) . ?
C10 C11 1.392(10) . ?
C11 C12 1.501(10) . ?
C12 C13 1.534(10) . ?
C12 C15 1.537(12) . ?
C12 C14 1.537(11) . ?
C16 C17 1.375(8) . ?
C17 C18 1.360(9) . ?
C18 C19 1.379(9) . ?
C19 C20 1.388(8) . ?
C20 C21 1.503(8) . ?
C21 C21 1.540(12) 2_677 ?
N31 C32 1.332(8) . ?
N31 N32 1.368(7) . ?
N31 C31 1.472(8) . ?
C31 N33 1.459(8) . ?
C31 C46 1.503(8) . ?
C32 C33 1.368(9) . ?
N32 C34 1.331(8) . ?
N33 C39 1.335(8) . ?
N33 N34 1.361(7) . ?
C33 C34 1.412(9) . ?
C34 C35 1.522(9) . ?
N34 C41 1.342(8) . ?
C35 C38 1.525(10) . ?
C35 C37 1.533(9) . ?
C35 C36 1.543(9) . ?
N35 C50 1.347(7) . ?
N35 C46 1.349(7) . ?
C39 C40 1.353(10) . ?
C40 C41 1.428(9) . ?
C41 C42 1.501(9) . ?
C42 C43 1.514(9) . ?
C42 C44 1.530(10) . ?
C42 C45 1.548(10) . ?
C46 C47 1.380(8) . ?
C47 C48 1.383(9) . ?
C48 C49 1.381(8) . ?
C49 C50 1.401(8) . ?
C50 C51 1.507(8) . ?
C51 C51 1.552(12) 2_567 ?
N61 N62 1.347(6) . ?
N61 C62 1.347(8) . ?
N61 C61 1.451(8) . ?
C61 N63 1.456(8) . ?
C61 C76 1.509(8) . ?
N62 C64 1.362(8) . ?
C62 C63 1.370(9) . ?
N63 N64 1.356(7) . ?
N63 C69 1.357(8) . ?
C63 C64 1.394(9) . ?
N64 C71 1.338(8) . ?
C64 C65 1.506(9) . ?
N65 C80 1.337(8) . ?
N65 C76 1.360(7) . ?
C66 C65 1.527(10) . ?
C67 C65 1.543(9) . ?
C68 C65 1.515(10) . ?
C69 C70 1.374(10) . ?
C70 C71 1.409(9) . ?
C71 C72 1.526(9) . ?
C72 C75 1.522(10) . ?
C72 C73 1.524(10) . ?
C72 C74 1.532(10) . ?
C76 C77 1.378(8) . ?
C77 C78 1.375(9) . ?
C78 C79 1.380(8) . ?
C79 C80 1.386(9) . ?
C80 C81 1.498(8) . ?
C81 C81 1.548(11) 2_666 ?
C91 N93 1.466(8) . ?
C91 N91 1.467(8) . ?
C91 C106 1.510(8) . ?
N91 C92 1.358(8) . ?
N91 N92 1.360(7) . ?
C92 C93 1.361(9) . ?
N92 C94 1.328(8) . ?
C93 C94 1.428(9) . ?
N93 C99 1.327(8) . ?
N93 N94 1.368(7) . ?
C94 C95 1.510(9) . ?
N94 C101 1.339(8) . ?
C95 C96 1.510(11) . ?
C95 C97 1.520(10) . ?
C95 C98 1.520(10) . ?
N95 C106 1.341(7) . ?
N95 C110 1.364(7) . ?
C99 C100 1.362(9) . ?
C100 C101 1.407(9) . ?
C101 C102 1.514(9) . ?
C102 C105 1.522(10) . ?
C102 C103 1.531(9) . ?
C102 C104 1.547(10) . ?
C106 C107 1.376(8) . ?
C107 C108 1.390(8) . ?
C108 C109 1.376(9) . ?
C109 C110 1.388(8) . ?
C110 C111 1.506(8) . ?
C111 C111 1.538(12) 2_756 ?

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
N5 Cu1 N2 89.74(19) . . ?
N5 Cu1 N4 91.30(19) . . ?
N2 Cu1 N4 89.3(2) . . ?
N5 Cu1 Br1 126.06(14) . . ?
N2 Cu1 Br1 128.26(14) . . ?
N4 Cu1 Br1 121.16(15) . . ?
N2 N1 C2 111.1(5) . . ?
N2 N1 C1 122.5(5) . . ?
C2 N1 C1 126.4(5) . . ?
N3 C1 N1 110.7(5) . . ?
N3 C1 C16 112.4(5) . . ?
N1 C1 C16 114.1(5) . . ?
N34 Cu2 N35 89.9(2) . . ?
N34 Cu2 N32 88.49(19) . . ?
N35 Cu2 N32 92.57(19) . . ?
N34 Cu2 Br2 128.78(15) . . ?
N35 Cu2 Br2 126.74(13) . . ?
N32 Cu2 Br2 119.39(14) . . ?
C3 C2 N1 106.2(6) . . ?
C4 N2 N1 106.7(5) . . ?
C4 N2 Cu1 142.6(4) . . ?
N1 N2 Cu1 109.4(4) . . ?
C2 C3 C4 107.2(6) . . ?
C9 N3 N4 111.1(5) . . ?
C9 N3 C1 126.7(6) . . ?
N4 N3 C1 122.0(5) . . ?
N65 Cu3 N62 87.3(2) . . ?
N65 Cu3 N64 91.78(19) . . ?
N62 Cu3 N64 90.5(2) . . ?
N65 Cu3 Br3 126.72(14) . . ?
N62 Cu3 Br3 128.98(14) . . ?
N64 Cu3 Br3 120.45(15) . . ?
N92 Cu4 N95 89.66(19) . . ?
N92 Cu4 N94 88.8(2) . . ?
N95 Cu4 N94 92.27(19) . . ?
N92 Cu4 Br4 125.87(14) . . ?
N95 Cu4 Br4 126.80(14) . . ?
N94 Cu4 Br4 122.50(14) . . ?
N2 C4 C3 108.9(6) . . ?
N2 C4 C5 122.3(6) . . ?
C3 C4 C5 128.8(6) . . ?
C11 N4 N3 105.7(5) . . ?
C11 N4 Cu1 145.1(5) . . ?
N3 N4 Cu1 109.1(4) . . ?
N3 C9 C10 106.5(6) . . ?
C20 N5 C16 116.9(5) . . ?
C20 N5 Cu1 130.2(4) . . ?
C16 N5 Cu1 112.8(4) . . ?
C4 C5 C7 109.4(6) . . ?
C4 C5 C8 111.1(6) . . ?
C7 C5 C8 108.9(6) . . ?
C4 C5 C6 109.9(6) . . ?
C7 C5 C6 109.1(7) . . ?
C8 C5 C6 108.4(6) . . ?
C9 C10 C11 106.7(6) . . ?
N4 C11 C10 110.0(6) . . ?
N4 C11 C12 121.8(7) . . ?
C10 C11 C12 128.1(7) . . ?
C11 C12 C13 109.7(7) . . ?
C11 C12 C15 109.7(6) . . ?
C13 C12 C15 108.8(7) . . ?
C11 C12 C14 110.8(7) . . ?
C13 C12 C14 109.1(6) . . ?
C15 C12 C14 108.7(7) . . ?
N5 C16 C17 123.3(6) . . ?
N5 C16 C1 117.9(5) . . ?
C17 C16 C1 118.8(5) . . ?
C18 C17 C16 119.4(6) . . ?
C17 C18 C19 118.2(6) . . ?
C18 C19 C20 120.2(6) . . ?
N5 C20 C19 121.9(6) . . ?
N5 C20 C21 117.7(5) . . ?
C19 C20 C21 120.3(6) . . ?
C20 C21 C21 111.3(6) . 2_677 ?
C32 N31 N32 112.5(5) . . ?
C32 N31 C31 126.6(5) . . ?
N32 N31 C31 120.9(5) . . ?
N33 C31 N31 110.7(5) . . ?
N33 C31 C46 113.5(5) . . ?
N31 C31 C46 112.1(5) . . ?
N31 C32 C33 106.9(6) . . ?
C34 N32 N31 104.6(5) . . ?
C34 N32 Cu2 144.2(4) . . ?
N31 N32 Cu2 109.4(4) . . ?
C39 N33 N34 112.0(5) . . ?
C39 N33 C31 126.8(5) . . ?
N34 N33 C31 121.2(4) . . ?
C32 C33 C34 105.5(6) . . ?
N32 C34 C33 110.5(6) . . ?
N32 C34 C35 120.9(6) . . ?
C33 C34 C35 128.5(6) . . ?
C41 N34 N33 105.3(5) . . ?
C41 N34 Cu2 142.4(4) . . ?
N33 N34 Cu2 111.3(4) . . ?
C34 C35 C38 109.6(6) . . ?
C34 C35 C37 109.6(6) . . ?
C38 C35 C37 108.9(6) . . ?
C34 C35 C36 110.0(5) . . ?
C38 C35 C36 110.0(6) . . ?
C37 C35 C36 108.8(6) . . ?
C50 N35 C46 118.0(5) . . ?
C50 N35 Cu2 128.6(4) . . ?
C46 N35 Cu2 113.4(4) . . ?
N33 C39 C40 107.7(6) . . ?
C39 C40 C41 105.7(6) . . ?
N34 C41 C40 109.2(6) . . ?
N34 C41 C42 121.9(5) . . ?
C40 C41 C42 128.9(6) . . ?
C41 C42 C43 109.4(6) . . ?
C41 C42 C44 109.3(6) . . ?
C43 C42 C44 111.0(6) . . ?
C41 C42 C45 109.7(6) . . ?
C43 C42 C45 108.9(6) . . ?
C44 C42 C45 108.6(6) . . ?
N35 C46 C47 123.5(5) . . ?
N35 C46 C31 117.9(5) . . ?
C47 C46 C31 118.5(5) . . ?
C46 C47 C48 118.9(6) . . ?
C49 C48 C47 118.3(6) . . ?
C48 C49 C50 120.3(6) . . ?
N35 C50 C49 121.0(5) . . ?
N35 C50 C51 118.6(5) . . ?
C49 C50 C51 120.4(5) . . ?
C50 C51 C51 110.7(6) . 2_567 ?
N62 N61 C62 113.0(5) . . ?
N62 N61 C61 120.3(5) . . ?
C62 N61 C61 126.4(5) . . ?
N61 C61 N63 110.9(5) . . ?
N61 C61 C76 111.9(5) . . ?
N63 C61 C76 113.9(5) . . ?
N61 N62 C64 104.6(5) . . ?
N61 N62 Cu3 111.5(4) . . ?
C64 N62 Cu3 143.5(4) . . ?
N61 C62 C63 106.0(6) . . ?
N64 N63 C69 111.7(5) . . ?
N64 N63 C61 121.2(5) . . ?
C69 N63 C61 126.9(5) . . ?
C62 C63 C64 106.7(6) . . ?
C71 N64 N63 105.4(5) . . ?
C71 N64 Cu3 143.9(4) . . ?
N63 N64 Cu3 110.7(4) . . ?
N62 C64 C63 109.7(5) . . ?
N62 C64 C65 120.4(6) . . ?
C63 C64 C65 129.9(6) . . ?
C80 N65 C76 117.5(5) . . ?
C80 N65 Cu3 129.2(4) . . ?
C76 N65 Cu3 113.0(4) . . ?
N63 C69 C70 106.9(6) . . ?
C69 C70 C71 105.3(6) . . ?
N64 C71 C70 110.6(6) . . ?
N64 C71 C72 121.9(5) . . ?
C70 C71 C72 127.4(6) . . ?
C75 C72 C73 110.5(6) . . ?
C75 C72 C71 109.6(6) . . ?
C73 C72 C71 109.1(6) . . ?
C75 C72 C74 109.1(6) . . ?
C73 C72 C74 109.1(6) . . ?
C71 C72 C74 109.6(6) . . ?
N65 C76 C77 122.9(6) . . ?
N65 C76 C61 118.1(5) . . ?
C77 C76 C61 118.9(5) . . ?
C78 C77 C76 119.2(6) . . ?
C77 C78 C79 118.0(6) . . ?
C78 C79 C80 120.4(6) . . ?
N65 C80 C79 121.8(5) . . ?
N65 C80 C81 118.1(5) . . ?
C79 C80 C81 120.1(6) . . ?
C80 C81 C81 110.5(6) . 2_666 ?
N93 C91 N91 110.2(5) . . ?
N93 C91 C106 112.7(5) . . ?
N91 C91 C106 112.6(5) . . ?
C92 N91 N92 110.9(5) . . ?
C92 N91 C91 127.7(5) . . ?
N92 N91 C91 121.4(5) . . ?
N91 C92 C93 108.0(6) . . ?
C94 N92 N91 105.9(5) . . ?
C94 N92 Cu4 142.9(4) . . ?
N91 N92 Cu4 111.1(4) . . ?
C92 C93 C94 104.7(6) . . ?
C99 N93 N94 112.3(5) . . ?
C99 N93 C91 126.7(5) . . ?
N94 N93 C91 121.0(5) . . ?
N92 C94 C93 110.4(5) . . ?
N92 C94 C95 121.9(6) . . ?
C93 C94 C95 127.6(6) . . ?
C101 N94 N93 104.6(5) . . ?
C101 N94 Cu4 144.7(5) . . ?
N93 N94 Cu4 110.7(4) . . ?
C96 C95 C94 108.4(6) . . ?
C96 C95 C97 111.3(6) . . ?
C94 C95 C97 109.5(6) . . ?
C96 C95 C98 109.3(7) . . ?
C94 C95 C98 109.4(6) . . ?
C97 C95 C98 108.9(6) . . ?
C106 N95 C110 117.2(5) . . ?
C106 N95 Cu4 113.6(4) . . ?
C110 N95 Cu4 129.2(4) . . ?
N93 C99 C100 107.2(6) . . ?
C99 C100 C101 106.0(6) . . ?
N94 C101 C100 110.0(6) . . ?
N94 C101 C102 120.9(6) . . ?
C100 C101 C102 129.1(6) . . ?
C101 C102 C105 108.9(6) . . ?
C101 C102 C103 111.3(5) . . ?
C105 C102 C103 109.9(6) . . ?
C101 C102 C104 109.0(6) . . ?
C105 C102 C104 109.1(6) . . ?
C103 C102 C104 108.5(6) . . ?
N95 C106 C107 124.2(6) . . ?
N95 C106 C91 118.2(5) . . ?
C107 C106 C91 117.5(5) . . ?
C106 C107 C108 118.6(6) . . ?
C109 C108 C107 118.0(6) . . ?
C108 C109 C110 120.8(6) . . ?
N95 C110 C109 121.1(5) . . ?
N95 C110 C111 118.0(5) . . ?
C109 C110 C111 120.9(5) . . ?
C110 C111 C111 111.8(6) . 2_756 ?
C64 C65 C68 109.7(6) . . ?
C64 C65 C66 110.7(5) . . ?
C68 C65 C66 110.1(6) . . ?
C64 C65 C67 108.7(6) . . ?
C68 C65 C67 109.5(6) . . ?
C66 C65 C67 108.2(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
N2 N1 C1 N3 70.8(7) . . . . ?
C2 N1 C1 N3 -106.7(7) . . . . ?
N2 N1 C1 C16 -57.2(7) . . . . ?
C2 N1 C1 C16 125.3(7) . . . . ?
N2 N1 C2 C3 0.3(7) . . . . ?
C1 N1 C2 C3 178.1(6) . . . . ?
C2 N1 N2 C4 -0.4(7) . . . . ?
C1 N1 N2 C4 -178.3(5) . . . . ?
C2 N1 N2 Cu1 169.5(4) . . . . ?
C1 N1 N2 Cu1 -8.3(7) . . . . ?
N1 C2 C3 C4 -0.1(7) . . . . ?
N1 C1 N3 C9 115.8(7) . . . . ?
C16 C1 N3 C9 -115.3(7) . . . . ?
N1 C1 N3 N4 -59.3(7) . . . . ?
C16 C1 N3 N4 69.6(7) . . . . ?
N1 N2 C4 C3 0.3(7) . . . . ?
Cu1 N2 C4 C3 -164.0(5) . . . . ?
N1 N2 C4 C5 179.2(6) . . . . ?
Cu1 N2 C4 C5 14.9(11) . . . . ?
C2 C3 C4 N2 -0.1(8) . . . . ?
C2 C3 C4 C5 -178.9(6) . . . . ?
C9 N3 N4 C11 0.0(7) . . . . ?
C1 N3 N4 C11 175.8(6) . . . . ?
C9 N3 N4 Cu1 177.4(5) . . . . ?
C1 N3 N4 Cu1 -6.8(7) . . . . ?
N4 N3 C9 C10 -0.1(8) . . . . ?
C1 N3 C9 C10 -175.7(6) . . . . ?
N2 C4 C5 C7 57.6(8) . . . . ?
C3 C4 C5 C7 -123.8(8) . . . . ?
N2 C4 C5 C8 -62.7(8) . . . . ?
C3 C4 C5 C8 116.0(8) . . . . ?
N2 C4 C5 C6 177.3(6) . . . . ?
C3 C4 C5 C6 -4.0(10) . . . . ?
N3 C9 C10 C11 0.2(9) . . . . ?
N3 N4 C11 C10 0.2(7) . . . . ?
Cu1 N4 C11 C10 -175.6(6) . . . . ?
N3 N4 C11 C12 -176.4(6) . . . . ?
Cu1 N4 C11 C12 7.8(12) . . . . ?
C9 C10 C11 N4 -0.2(9) . . . . ?
C9 C10 C11 C12 176.0(7) . . . . ?
N4 C11 C12 C13 52.3(10) . . . . ?
C10 C11 C12 C13 -123.6(9) . . . . ?
N4 C11 C12 C15 -67.2(9) . . . . ?
C10 C11 C12 C15 116.9(9) . . . . ?
N4 C11 C12 C14 172.8(7) . . . . ?
C10 C11 C12 C14 -3.1(11) . . . . ?
C20 N5 C16 C17 -2.3(9) . . . . ?
Cu1 N5 C16 C17 178.7(5) . . . . ?
C20 N5 C16 C1 177.2(5) . . . . ?
Cu1 N5 C16 C1 -1.8(7) . . . . ?
N3 C1 C16 N5 -63.4(7) . . . . ?
N1 C1 C16 N5 63.7(7) . . . . ?
N3 C1 C16 C17 116.1(6) . . . . ?
N1 C1 C16 C17 -116.8(6) . . . . ?
N5 C16 C17 C18 3.2(10) . . . . ?
C1 C16 C17 C18 -176.3(6) . . . . ?
C16 C17 C18 C19 -1.4(10) . . . . ?
C17 C18 C19 C20 -1.1(10) . . . . ?
C16 N5 C20 C19 -0.3(9) . . . . ?
Cu1 N5 C20 C19 178.5(4) . . . . ?
C16 N5 C20 C21 177.1(5) . . . . ?
Cu1 N5 C20 C21 -4.2(8) . . . . ?
C18 C19 C20 N5 2.0(10) . . . . ?
C18 C19 C20 C21 -175.3(6) . . . . ?
N5 C20 C21 C21 -89.4(8) . . . 2_677 ?
C19 C20 C21 C21 88.0(8) . . . 2_677 ?
C32 N31 C31 N33 -126.8(6) . . . . ?
N32 N31 C31 N33 55.0(7) . . . . ?
C32 N31 C31 C46 105.5(6) . . . . ?
N32 N31 C31 C46 -72.8(7) . . . . ?
N32 N31 C32 C33 -0.8(7) . . . . ?
C31 N31 C32 C33 -179.2(5) . . . . ?
C32 N31 N32 C34 1.6(6) . . . . ?
C31 N31 N32 C34 -179.9(5) . . . . ?
C32 N31 N32 Cu2 -167.1(4) . . . . ?
C31 N31 N32 Cu2 11.4(6) . . . . ?
N31 C31 N33 C39 108.5(7) . . . . ?
C46 C31 N33 C39 -124.5(7) . . . . ?
N31 C31 N33 N34 -68.5(7) . . . . ?
C46 C31 N33 N34 58.5(7) . . . . ?
N31 C32 C33 C34 -0.2(7) . . . . ?
N31 N32 C34 C33 -1.7(6) . . . . ?
Cu2 N32 C34 C33 159.9(5) . . . . ?
N31 N32 C34 C35 176.2(5) . . . . ?
Cu2 N32 C34 C35 -22.3(10) . . . . ?
C32 C33 C34 N32 1.2(7) . . . . ?
C32 C33 C34 C35 -176.4(6) . . . . ?
C39 N33 N34 C41 0.5(7) . . . . ?
C31 N33 N34 C41 178.0(5) . . . . ?
C39 N33 N34 Cu2 -170.9(4) . . . . ?
C31 N33 N34 Cu2 6.6(6) . . . . ?
N32 C34 C35 C38 -48.6(8) . . . . ?
C33 C34 C35 C38 128.8(7) . . . . ?
N32 C34 C35 C37 -168.1(6) . . . . ?
C33 C34 C35 C37 9.3(9) . . . . ?
N32 C34 C35 C36 72.3(8) . . . . ?
C33 C34 C35 C36 -110.2(7) . . . . ?
N34 N33 C39 C40 -0.7(8) . . . . ?
C31 N33 C39 C40 -178.0(6) . . . . ?
N33 C39 C40 C41 0.6(8) . . . . ?
N33 N34 C41 C40 -0.1(7) . . . . ?
Cu2 N34 C41 C40 166.7(5) . . . . ?
N33 N34 C41 C42 179.7(6) . . . . ?
Cu2 N34 C41 C42 -13.6(10) . . . . ?
C39 C40 C41 N34 -0.4(8) . . . . ?
C39 C40 C41 C42 179.9(7) . . . . ?
N34 C41 C42 C43 -55.0(8) . . . . ?
C40 C41 C42 C43 124.7(7) . . . . ?
N34 C41 C42 C44 -176.7(6) . . . . ?
C40 C41 C42 C44 3.0(10) . . . . ?
N34 C41 C42 C45 64.3(8) . . . . ?
C40 C41 C42 C45 -116.0(8) . . . . ?
C50 N35 C46 C47 -1.5(9) . . . . ?
Cu2 N35 C46 C47 178.4(5) . . . . ?
C50 N35 C46 C31 -178.5(5) . . . . ?
Cu2 N35 C46 C31 1.4(7) . . . . ?
N33 C31 C46 N35 -62.8(7) . . . . ?
N31 C31 C46 N35 63.4(7) . . . . ?
N33 C31 C46 C47 120.0(6) . . . . ?
N31 C31 C46 C47 -113.8(6) . . . . ?
N35 C46 C47 C48 1.2(10) . . . . ?
C31 C46 C47 C48 178.2(6) . . . . ?
C46 C47 C48 C49 -0.8(10) . . . . ?
C47 C48 C49 C50 0.8(10) . . . . ?
C46 N35 C50 C49 1.4(9) . . . . ?
Cu2 N35 C50 C49 -178.5(4) . . . . ?
C46 N35 C50 C51 -179.1(5) . . . . ?
Cu2 N35 C50 C51 1.0(8) . . . . ?
C48 C49 C50 N35 -1.1(10) . . . . ?
C48 C49 C50 C51 179.4(6) . . . . ?
N35 C50 C51 C51 91.3(8) . . . 2_567 ?
C49 C50 C51 C51 -89.2(8) . . . 2_567 ?
N62 N61 C61 N63 71.4(7) . . . . ?
C62 N61 C61 N63 -114.5(6) . . . . ?
N62 N61 C61 C76 -57.0(7) . . . . ?
C62 N61 C61 C76 117.1(6) . . . . ?
C62 N61 N62 C64 0.9(7) . . . . ?
C61 N61 N62 C64 175.7(5) . . . . ?
C62 N61 N62 Cu3 174.9(4) . . . . ?
C61 N61 N62 Cu3 -10.3(6) . . . . ?
N62 N61 C62 C63 -0.9(7) . . . . ?
C61 N61 C62 C63 -175.3(6) . . . . ?
N61 C61 N63 N64 -61.6(7) . . . . ?
C76 C61 N63 N64 65.8(7) . . . . ?
N61 C61 N63 C69 112.7(7) . . . . ?
C76 C61 N63 C69 -120.0(6) . . . . ?
N61 C62 C63 C64 0.5(7) . . . . ?
C69 N63 N64 C71 -0.3(7) . . . . ?
C61 N63 N64 C71 174.8(5) . . . . ?
C69 N63 N64 Cu3 -178.9(4) . . . . ?
C61 N63 N64 Cu3 -3.8(7) . . . . ?
N61 N62 C64 C63 -0.6(7) . . . . ?
Cu3 N62 C64 C63 -171.2(6) . . . . ?
N61 N62 C64 C65 -179.1(5) . . . . ?
Cu3 N62 C64 C65 10.3(11) . . . . ?
C62 C63 C64 N62 0.0(8) . . . . ?
C62 C63 C64 C65 178.4(6) . . . . ?
N64 N63 C69 C70 0.0(8) . . . . ?
C61 N63 C69 C70 -174.7(6) . . . . ?
N63 C69 C70 C71 0.3(8) . . . . ?
N63 N64 C71 C70 0.5(7) . . . . ?
Cu3 N64 C71 C70 178.2(6) . . . . ?
N63 N64 C71 C72 -179.9(6) . . . . ?
Cu3 N64 C71 C72 -2.3(11) . . . . ?
C69 C70 C71 N64 -0.5(8) . . . . ?
C69 C70 C71 C72 180.0(6) . . . . ?
N64 C71 C72 C75 59.4(8) . . . . ?
C70 C71 C72 C75 -121.1(7) . . . . ?
N64 C71 C72 C73 -61.7(8) . . . . ?
C70 C71 C72 C73 117.8(8) . . . . ?
N64 C71 C72 C74 179.0(6) . . . . ?
C70 C71 C72 C74 -1.5(10) . . . . ?
C80 N65 C76 C77 1.3(8) . . . . ?
Cu3 N65 C76 C77 176.7(5) . . . . ?
C80 N65 C76 C61 -177.4(5) . . . . ?
Cu3 N65 C76 C61 -2.0(6) . . . . ?
N61 C61 C76 N65 65.3(7) . . . . ?
N63 C61 C76 N65 -61.5(7) . . . . ?
N61 C61 C76 C77 -113.5(6) . . . . ?
N63 C61 C76 C77 119.7(6) . . . . ?
N65 C76 C77 C78 -0.5(9) . . . . ?
C61 C76 C77 C78 178.2(6) . . . . ?
C76 C77 C78 C79 0.8(10) . . . . ?
C77 C78 C79 C80 -1.8(10) . . . . ?
C76 N65 C80 C79 -2.4(9) . . . . ?
Cu3 N65 C80 C79 -176.9(5) . . . . ?
C76 N65 C80 C81 178.1(5) . . . . ?
Cu3 N65 C80 C81 3.6(8) . . . . ?
C78 C79 C80 N65 2.7(10) . . . . ?
C78 C79 C80 C81 -177.8(6) . . . . ?
N65 C80 C81 C81 -97.7(7) . . . 2_666 ?
C79 C80 C81 C81 82.8(8) . . . 2_666 ?
N93 C91 N91 C92 -115.1(6) . . . . ?
C106 C91 N91 C92 118.2(7) . . . . ?
N93 C91 N91 N92 64.9(7) . . . . ?
C106 C91 N91 N92 -61.8(7) . . . . ?
N92 N91 C92 C93 -0.2(7) . . . . ?
C91 N91 C92 C93 179.8(6) . . . . ?
C92 N91 N92 C94 0.4(7) . . . . ?
C91 N91 N92 C94 -179.6(5) . . . . ?
C92 N91 N92 Cu4 178.3(4) . . . . ?
C91 N91 N92 Cu4 -1.7(6) . . . . ?
N91 C92 C93 C94 -0.1(7) . . . . ?
N91 C91 N93 C99 118.6(6) . . . . ?
C106 C91 N93 C99 -114.7(6) . . . . ?
N91 C91 N93 N94 -60.2(7) . . . . ?
C106 C91 N93 N94 66.4(7) . . . . ?
N91 N92 C94 C93 -0.5(7) . . . . ?
Cu4 N92 C94 C93 -177.2(5) . . . . ?
N91 N92 C94 C95 179.8(6) . . . . ?
Cu4 N92 C94 C95 3.1(11) . . . . ?
C92 C93 C94 N92 0.4(8) . . . . ?
C92 C93 C94 C95 -179.9(7) . . . . ?
C99 N93 N94 C101 -2.0(6) . . . . ?
C91 N93 N94 C101 176.9(5) . . . . ?
C99 N93 N94 Cu4 176.6(4) . . . . ?
C91 N93 N94 Cu4 -4.4(6) . . . . ?
N92 C94 C95 C96 61.7(8) . . . . ?
C93 C94 C95 C96 -118.0(8) . . . . ?
N92 C94 C95 C97 -60.0(8) . . . . ?
C93 C94 C95 C97 120.4(7) . . . . ?
N92 C94 C95 C98 -179.3(7) . . . . ?
C93 C94 C95 C98 1.1(11) . . . . ?
N94 N93 C99 C100 1.2(7) . . . . ?
C91 N93 C99 C100 -177.7(6) . . . . ?
N93 C99 C100 C101 0.1(7) . . . . ?
N93 N94 C101 C100 2.0(7) . . . . ?
Cu4 N94 C101 C100 -175.8(6) . . . . ?
N93 N94 C101 C102 -177.0(5) . . . . ?
Cu4 N94 C101 C102 5.2(11) . . . . ?
C99 C100 C101 N94 -1.4(7) . . . . ?
C99 C100 C101 C102 177.5(6) . . . . ?
N94 C101 C102 C105 58.4(8) . . . . ?
C100 C101 C102 C105 -120.5(7) . . . . ?
N94 C101 C102 C103 -63.0(8) . . . . ?
C100 C101 C102 C103 118.1(7) . . . . ?
N94 C101 C102 C104 177.3(6) . . . . ?
C100 C101 C102 C104 -1.5(10) . . . . ?
C110 N95 C106 C107 1.7(9) . . . . ?
Cu4 N95 C106 C107 -176.9(5) . . . . ?
C110 N95 C106 C91 -179.4(5) . . . . ?
Cu4 N95 C106 C91 2.0(7) . . . . ?
N93 C91 C106 N95 -64.4(7) . . . . ?
N91 C91 C106 N95 60.9(7) . . . . ?
N93 C91 C106 C107 114.6(6) . . . . ?
N91 C91 C106 C107 -120.1(6) . . . . ?
N95 C106 C107 C108 -1.1(10) . . . . ?
C91 C106 C107 C108 180.0(6) . . . . ?
C106 C107 C108 C109 0.6(9) . . . . ?
C107 C108 C109 C110 -0.7(10) . . . . ?
C106 N95 C110 C109 -1.7(8) . . . . ?
Cu4 N95 C110 C109 176.5(4) . . . . ?
C106 N95 C110 C111 178.1(5) . . . . ?
Cu4 N95 C110 C111 -3.6(8) . . . . ?
C108 C109 C110 N95 1.3(10) . . . . ?
C108 C109 C110 C111 -178.5(6) . . . . ?
N95 C110 C111 C111 -91.0(7) . . . 2_756 ?
C109 C110 C111 C111 88.9(8) . . . 2_756 ?
N62 C64 C65 C68 176.6(6) . . . . ?
C63 C64 C65 C68 -1.6(10) . . . . ?
N62 C64 C65 C66 55.0(8) . . . . ?
C63 C64 C65 C66 -123.2(8) . . . . ?
N62 C64 C65 C67 -63.8(8) . . . . ?
C63 C64 C65 C67 118.0(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Br3 1.00 2.59 3.590(6) 174.1 . yes
C19 H19 Br1 0.95 2.81 3.565(7) 137.5 2_677 yes
C31 H31 Br4 1.00 2.68 3.607(6) 154.3 2_666 yes
C39 H39 Br4 0.95 2.80 3.586(7) 140.8 2_666 yes
C49 H49 Br2 0.95 2.80 3.576(6) 139.7 2_567 yes
C61 H61 Br1 1.00 2.64 3.631(6) 172.1 1_545 yes
C77 H77 Br1 0.95 2.92 3.783(6) 151.7 1_545 yes
C79 H79 Br3 0.95 2.78 3.586(6) 143.2 2_666 yes
C81 H81B Br3 0.99 2.93 3.823(6) 151.2 . yes
C91 H91 Br2 1.00 2.68 3.597(6) 151.7 2_667 yes
C92 H92 Br2 0.95 2.84 3.589(7) 136.1 2_667 yes
C109 H109 Br4 0.95 2.83 3.602(6) 139.5 2_756 yes

_refine_diff_density_max         1.669
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.128


####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 2220008'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 Cu2 I2 N10 [+ 1 C H2 Cl2]'
_chemical_formula_sum            'C42 H56 Cu2 I2 N10'
_chemical_formula_weight         1081.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.889(14)
_cell_length_b                   17.074(15)
_cell_length_c                   17.838(15)
_cell_angle_alpha                90.35(2)
_cell_angle_beta                 93.73(2)
_cell_angle_gamma                92.86(2)
_cell_volume                     4823(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3911
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.201
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource

_diffrn_radiation_monochromator  'multilayer optics'

_diffrn_measurement_device_type  'Bruker APEX CCD'

_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16413
_diffrn_reflns_av_unetI/netI     0.1692
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.144
_diffrn_reflns_theta_max         24.755
_diffrn_reflns_theta_full        24.755
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16413
_reflns_number_gt                11396
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.2265P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16413
_refine_ls_number_parameters     1034
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1671
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.05495(4) 0.28350(4) -0.08177(3) 0.02808(18) Uani 1 1 d . . . . .
Cu1 Cu 0.01683(7) 0.28939(7) 0.05212(6) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.0631(4) 0.2477(4) 0.2065(4) 0.0201(17) Uani 1 1 d . . . . .
C1 C -0.0099(5) 0.2947(5) 0.2160(5) 0.020(2) Uani 1 1 d . . . . .
H1 H -0.019494 0.295260 0.270896 0.024 Uiso 1 1 calc R U . . .
N2 N 0.0893(4) 0.2279(4) 0.1377(4) 0.0241(18) Uani 1 1 d . . . . .
C2 C 0.1122(6) 0.2166(6) 0.2641(5) 0.028(2) Uani 1 1 d . . . . .
H2 H 0.105408 0.221671 0.316398 0.034 Uiso 1 1 calc R U . . .
N3 N -0.0862(4) 0.2568(4) 0.1771(4) 0.0212(17) Uani 1 1 d . . . . .
C3 C 0.1729(5) 0.1769(6) 0.2310(5) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.217221 0.149740 0.255905 0.032 Uiso 1 1 calc R U . . .
N4 N -0.0946(4) 0.2483(4) 0.0988(4) 0.0224(18) Uani 1 1 d . . . . .
C4 C 0.1570(5) 0.1839(6) 0.1528(5) 0.028(2) Uani 1 1 d . . . . .
N5 N 0.0187(4) 0.3951(4) 0.1198(4) 0.0176(16) Uani 1 1 d . . . . .
C5 C 0.2017(6) 0.1466(6) 0.0895(6) 0.036(3) Uani 1 1 d . . . . .
C6 C 0.2478(6) 0.2107(7) 0.0451(6) 0.043(3) Uani 1 1 d . . . . .
H6A H 0.278035 0.186299 0.005678 0.065 Uiso 1 1 calc R U . . .
H6B H 0.288164 0.240991 0.079212 0.065 Uiso 1 1 calc R U . . .
H6C H 0.206552 0.245709 0.022233 0.065 Uiso 1 1 calc R U . . .
C7 C 0.2657(8) 0.0883(8) 0.1246(8) 0.069(4) Uani 1 1 d . . . . .
H7A H 0.285744 0.055647 0.084714 0.103 Uiso 1 1 calc R U . . .
H7B H 0.237627 0.054761 0.160807 0.103 Uiso 1 1 calc R U . . .
H7C H 0.313728 0.117866 0.150201 0.103 Uiso 1 1 calc R U . . .
C8 C 0.1361(6) 0.0994(6) 0.0377(6) 0.039(3) Uani 1 1 d . . . . .
H8A H 0.096444 0.135070 0.013548 0.059 Uiso 1 1 calc R U . . .
H8B H 0.105174 0.060910 0.067418 0.059 Uiso 1 1 calc R U . . .
H8C H 0.165011 0.072057 -0.000910 0.059 Uiso 1 1 calc R U . . .
C9 C -0.1547(6) 0.2245(6) 0.2093(6) 0.029(2) Uani 1 1 d . . . . .
H9 H -0.163950 0.224044 0.261431 0.034 Uiso 1 1 calc R U . . .
Cu10 Cu 0.49862(7) 0.99109(7) 0.21372(7) 0.0298(3) Uani 1 1 d . . . . .
C10 C -0.2077(6) 0.1929(6) 0.1526(5) 0.033(3) Uani 1 1 d . . . . .
H10 H -0.260717 0.165819 0.157594 0.039 Uiso 1 1 calc R U . . .
C12 C -0.1995(6) 0.1861(7) 0.0047(6) 0.039(3) Uani 1 1 d . . . . .
C11 C -0.1682(5) 0.2085(6) 0.0848(5) 0.027(2) Uani 1 1 d . . . . .
C13 C -0.1383(7) 0.1326(7) -0.0295(6) 0.046(3) Uani 1 1 d . . . . .
H13A H -0.161101 0.115251 -0.079570 0.069 Uiso 1 1 calc R U . . .
H13B H -0.130642 0.086779 0.002644 0.069 Uiso 1 1 calc R U . . .
H13C H -0.083801 0.161138 -0.033556 0.069 Uiso 1 1 calc R U . . .
C15 C -0.2847(7) 0.1394(9) 0.0078(7) 0.065(4) Uani 1 1 d . . . . .
H15A H -0.326925 0.173645 0.025900 0.098 Uiso 1 1 calc R U . . .
H15B H -0.278078 0.095153 0.042070 0.098 Uiso 1 1 calc R U . . .
H15C H -0.303397 0.119643 -0.042558 0.098 Uiso 1 1 calc R U . . .
C14 C -0.2108(7) 0.2602(7) -0.0416(6) 0.045(3) Uani 1 1 d . . . . .
H14A H -0.231609 0.245739 -0.093004 0.068 Uiso 1 1 calc R U . . .
H14B H -0.156398 0.289784 -0.042714 0.068 Uiso 1 1 calc R U . . .
H14C H -0.251570 0.292774 -0.018873 0.068 Uiso 1 1 calc R U . . .
C16 C 0.0071(5) 0.3787(5) 0.1935(5) 0.021(2) Uani 1 1 d . . . . .
C17 C 0.0122(5) 0.4358(6) 0.2515(5) 0.025(2) Uani 1 1 d . . . . .
H17 H 0.003108 0.422186 0.301975 0.030 Uiso 1 1 calc R U . . .
C18 C 0.0315(6) 0.5138(6) 0.2308(5) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.035926 0.554372 0.267735 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0439(5) 0.5309(5) 0.1567(5) 0.023(2) Uani 1 1 d . . . . .
H19 H 0.058158 0.583320 0.142779 0.028 Uiso 1 1 calc R U . . .
C20 C 0.0355(5) 0.4712(5) 0.1017(5) 0.018(2) Uani 1 1 d . . . . .
Cu20 Cu 0.54251(6) 0.49113(6) 0.29892(6) 0.0206(3) Uani 1 1 d . . . . .
C21 C 0.0435(5) 0.4903(5) 0.0199(4) 0.021(2) Uani 1 1 d . . . . .
H21A H 0.066120 0.445127 -0.005778 0.025 Uiso 1 1 calc R U . . .
H21B H 0.083989 0.535848 0.015916 0.025 Uiso 1 1 calc R U . . .
Cu30 Cu 1.03265(6) 0.79065(7) 0.44997(6) 0.0212(3) Uani 1 1 d . . . . .
I101 I 0.45163(4) 0.85274(4) 0.17874(4) 0.0372(2) Uani 1 1 d . . . . .
N101 N 0.6102(5) 1.1145(4) 0.2819(4) 0.0252(18) Uani 1 1 d . . . . .
C101 C 0.5361(6) 1.1575(5) 0.2577(5) 0.025(2) Uani 1 1 d . . . . .
H101 H 0.549255 1.213556 0.272743 0.030 Uiso 1 1 calc R U . . .
I201 I 0.58966(4) 0.36015(4) 0.34144(3) 0.02856(18) Uani 1 1 d . . . . .
C201 C 0.5083(5) 0.6521(5) 0.2472(5) 0.019(2) Uani 1 1 d . . . . .
H201 H 0.495867 0.706014 0.229500 0.023 Uiso 1 1 calc R U . . .
N201 N 0.4381(4) 0.6011(4) 0.2185(4) 0.0186(17) Uani 1 1 d . . . . .
C122 C 0.4611(6) 1.0141(5) 0.0182(5) 0.026(2) Uani 1 1 d . . . . .
H12A H 0.415479 1.021177 -0.021354 0.031 Uiso 1 1 calc R U . . .
H12B H 0.440817 0.973570 0.053077 0.031 Uiso 1 1 calc R U . . .
C121 C 0.4792(5) 1.0895(5) 0.0602(5) 0.024(2) Uani 1 1 d . . . . .
C120 C 0.4802(6) 1.1599(5) 0.0220(6) 0.029(2) Uani 1 1 d . . . . .
H120 H 0.465134 1.160102 -0.030460 0.034 Uiso 1 1 calc R U . . .
C119 C 0.5029(7) 1.2304(6) 0.0593(6) 0.037(3) Uani 1 1 d . . . . .
H119 H 0.503713 1.278776 0.033226 0.045 Uiso 1 1 calc R U . . .
C118 C 0.5245(6) 1.2279(5) 0.1363(5) 0.027(2) Uani 1 1 d . . . . .
H118 H 0.543173 1.274403 0.163149 0.033 Uiso 1 1 calc R U . . .
C117 C 0.5185(6) 1.1565(5) 0.1733(5) 0.026(2) Uani 1 1 d . . . . .
C116 C 0.2742(10) 0.9896(10) 0.4354(9) 0.089(5) Uani 1 1 d . U . . .
H11A H 0.235856 1.031492 0.422883 0.134 Uiso 1 1 calc R U . . .
H11B H 0.308840 1.003712 0.481351 0.134 Uiso 1 1 calc R U . . .
H11C H 0.241154 0.940625 0.443165 0.134 Uiso 1 1 calc R U . . .
C115 C 0.2762(9) 0.9452(7) 0.3038(10) 0.079(5) Uani 1 1 d . . . . .
H11D H 0.311641 0.937968 0.261540 0.118 Uiso 1 1 calc R U . . .
H11E H 0.232341 0.981598 0.289454 0.118 Uiso 1 1 calc R U . . .
H11F H 0.249677 0.894497 0.316987 0.118 Uiso 1 1 calc R U . . .
C114 C 0.3986(10) 0.9188(8) 0.3925(9) 0.086(6) Uani 1 1 d . . . . .
H11G H 0.422804 0.900445 0.346814 0.129 Uiso 1 1 calc R U . . .
H11H H 0.372483 0.874028 0.418063 0.129 Uiso 1 1 calc R U . . .
H11I H 0.443400 0.944026 0.426047 0.129 Uiso 1 1 calc R U . . .
C113 C 0.3309(9) 0.9786(8) 0.3715(9) 0.063(4) Uani 1 1 d . . . . .
C112 C 0.3728(7) 1.0538(7) 0.3473(7) 0.047(3) Uani 1 1 d . . . . .
C111 C 0.3656(8) 1.1295(7) 0.3781(7) 0.053(3) Uani 1 1 d . . . . .
H111 H 0.327807 1.143632 0.414474 0.064 Uiso 1 1 calc R U . . .
C110 C 0.4229(6) 1.1783(7) 0.3458(6) 0.039(3) Uani 1 1 d . . . . .
H110 H 0.433183 1.232983 0.354752 0.046 Uiso 1 1 calc R U . . .
C109 C 0.6541(6) 0.8765(6) 0.3327(7) 0.042(3) Uani 1 1 d . . . . .
H10A H 0.599288 0.878024 0.304310 0.063 Uiso 1 1 calc R U . . .
H10B H 0.648072 0.891875 0.385003 0.063 Uiso 1 1 calc R U . . .
H10C H 0.674111 0.823157 0.331033 0.063 Uiso 1 1 calc R U . . .
C108 C 0.8036(6) 0.9279(6) 0.3410(6) 0.039(3) Uani 1 1 d . . . . .
H10D H 0.825393 0.876185 0.332244 0.059 Uiso 1 1 calc R U . . .
H10E H 0.796887 0.935202 0.394747 0.059 Uiso 1 1 calc R U . . .
H10F H 0.843363 0.968665 0.323811 0.059 Uiso 1 1 calc R U . . .
C107 C 0.7263(7) 0.9105(6) 0.2140(6) 0.045(3) Uani 1 1 d . . . . .
H10G H 0.670334 0.908444 0.187388 0.068 Uiso 1 1 calc R U . . .
H10H H 0.750486 0.858942 0.211445 0.068 Uiso 1 1 calc R U . . .
H10I H 0.763248 0.949573 0.190496 0.068 Uiso 1 1 calc R U . . .
C106 C 0.7184(6) 0.9337(6) 0.2976(6) 0.030(2) Uani 1 1 d . . . . .
C105 C 0.6874(6) 1.0168(5) 0.3003(5) 0.026(2) Uani 1 1 d . . . . .
N105 N 0.4981(4) 1.0875(4) 0.1363(4) 0.0245(18) Uani 1 1 d . . . . .
C104 C 0.7293(6) 1.0826(5) 0.3383(5) 0.024(2) Uani 1 1 d . . . . .
H104 H 0.782314 1.084235 0.366315 0.029 Uiso 1 1 calc R U . . .
N104 N 0.4326(5) 1.0554(6) 0.2964(5) 0.042(2) Uani 1 1 d . . . . .
C103 C 0.6769(6) 1.1431(5) 0.3257(5) 0.026(2) Uani 1 1 d . . . . .
H103 H 0.685870 1.195322 0.344344 0.031 Uiso 1 1 calc R U . . .
N103 N 0.4629(5) 1.1314(5) 0.2972(5) 0.031(2) Uani 1 1 d . . . . .
N102 N 0.6147(4) 1.0357(4) 0.2664(4) 0.0214(17) Uani 1 1 d . . . . .
I301 I 1.06580(4) 0.78675(4) 0.58897(3) 0.02865(18) Uani 1 1 d . . . . .
N301 N 0.9278(4) 0.7504(4) 0.3154(4) 0.0188(17) Uani 1 1 d . . . . .
C302 C 0.8593(6) 0.7151(6) 0.2771(5) 0.029(3) Uani 1 1 d . . . . .
H302 H 0.848249 0.713813 0.224088 0.035 Uiso 1 1 calc R U . . .
N302 N 0.9229(5) 0.7412(4) 0.3911(4) 0.0219(18) Uani 1 1 d . . . . .
C303 C 0.8094(6) 0.6819(6) 0.3285(5) 0.029(2) Uani 1 1 d . . . . .
H303 H 0.757033 0.653158 0.318617 0.035 Uiso 1 1 calc R U . . .
N303 N 1.0770(4) 0.7484(4) 0.2983(4) 0.0191(17) Uani 1 1 d . . . . .
C304 C 0.8508(5) 0.6986(6) 0.3996(5) 0.027(2) Uani 1 1 d . . . . .
N304 N 1.1080(4) 0.7357(4) 0.3711(4) 0.0221(18) Uani 1 1 d . . . . .
C305 C 0.8239(6) 0.6757(7) 0.4762(6) 0.035(3) Uani 1 1 d . . . . .
N305 N 1.0245(4) 0.8948(4) 0.3823(4) 0.0177(16) Uani 1 1 d . . . . .
C306 C 0.8108(6) 0.7492(8) 0.5230(6) 0.046(3) Uani 1 1 d . . . . .
H30A H 0.765627 0.778765 0.498477 0.069 Uiso 1 1 calc R U . . .
H30B H 0.863284 0.782106 0.527218 0.069 Uiso 1 1 calc R U . . .
H30C H 0.795254 0.733714 0.573288 0.069 Uiso 1 1 calc R U . . .
C307 C 0.8894(7) 0.6245(7) 0.5161(6) 0.045(3) Uani 1 1 d . . . . .
H30D H 0.897888 0.578816 0.484492 0.067 Uiso 1 1 calc R U . . .
H30E H 0.869049 0.606930 0.564215 0.067 Uiso 1 1 calc R U . . .
H30F H 0.942961 0.655103 0.525051 0.067 Uiso 1 1 calc R U . . .
C308 C 0.7389(7) 0.6260(8) 0.4671(7) 0.062(4) Uani 1 1 d . U . . .
H30G H 0.693489 0.659663 0.449913 0.092 Uiso 1 1 calc R U . . .
H30H H 0.726173 0.603063 0.515593 0.092 Uiso 1 1 calc R U . . .
H30I H 0.743638 0.584001 0.430199 0.092 Uiso 1 1 calc R U . . .
C309 C 1.1262(5) 0.7177(5) 0.2475(5) 0.024(2) Uani 1 1 d . . . . .
H309 H 1.118377 0.720968 0.194371 0.028 Uiso 1 1 calc R U . . .
C310 C 1.1885(6) 0.6816(6) 0.2866(5) 0.028(2) Uani 1 1 d . . . . .
H310 H 1.232299 0.653780 0.266516 0.033 Uiso 1 1 calc R U . . .
C311 C 1.1754(5) 0.6936(6) 0.3635(5) 0.026(2) Uani 1 1 d . . . . .
C312 C 1.2271(6) 0.6646(6) 0.4305(6) 0.032(2) Uani 1 1 d . . . . .
C313 C 1.2660(6) 0.7340(6) 0.4785(6) 0.035(3) Uani 1 1 d . . . . .
H31A H 1.305950 0.764685 0.449390 0.053 Uiso 1 1 calc R U . . .
H31B H 1.295631 0.714204 0.523828 0.053 Uiso 1 1 calc R U . . .
H31C H 1.221069 0.767326 0.492774 0.053 Uiso 1 1 calc R U . . .
C314 C 1.1702(7) 0.6115(7) 0.4781(6) 0.045(3) Uani 1 1 d . . . . .
H31D H 1.152501 0.563486 0.449785 0.068 Uiso 1 1 calc R U . . .
H31E H 1.120178 0.639480 0.489851 0.068 Uiso 1 1 calc R U . . .
H31F H 1.201652 0.597969 0.524918 0.068 Uiso 1 1 calc R U . . .
C315 C 1.2985(7) 0.6144(7) 0.4052(7) 0.053(3) Uani 1 1 d . . . . .
H31G H 1.273952 0.566400 0.380445 0.079 Uiso 1 1 calc R U . . .
H31H H 1.334925 0.600619 0.449120 0.079 Uiso 1 1 calc R U . . .
H31I H 1.332062 0.644333 0.369958 0.079 Uiso 1 1 calc R U . . .
C316 C 1.0128(5) 0.8764(5) 0.3079(4) 0.0152(19) Uani 1 1 d . . . . .
C317 C 1.0137(5) 0.9325(5) 0.2512(5) 0.023(2) Uani 1 1 d . U . . .
H317 H 1.005394 0.917240 0.199799 0.028 Uiso 1 1 calc R U . . .
C318 C 1.0270(6) 1.0111(6) 0.2716(5) 0.031(2) Uani 1 1 d . . . . .
H318 H 1.028921 1.050505 0.234252 0.037 Uiso 1 1 calc R U . . .
C319 C 1.0374(6) 1.0314(6) 0.3481(5) 0.033(3) Uani 1 1 d . . . . .
H319 H 1.045629 1.084782 0.363292 0.039 Uiso 1 1 calc R U . . .
C320 C 1.0355(6) 0.9715(5) 0.4022(5) 0.022(2) Uani 1 1 d . . . . .
C321 C 1.0432(5) 0.9933(6) 0.4843(5) 0.023(2) Uani 1 1 d . . . . .
H32A H 1.079825 1.041675 0.491557 0.027 Uiso 1 1 calc R U . . .
H32B H 1.070522 0.950899 0.512895 0.027 Uiso 1 1 calc R U . . .
C301 C 1.0006(5) 0.7917(5) 0.2836(5) 0.020(2) Uani 1 1 d . . . . .
H301 H 0.988683 0.791536 0.227892 0.024 Uiso 1 1 calc R U . . .
C221 C 0.5428(5) 0.5199(5) 0.4922(4) 0.018(2) Uani 1 1 d . . . . .
H22A H 0.574901 0.532434 0.540542 0.022 Uiso 1 1 calc R U . . .
H22B H 0.575449 0.482929 0.464145 0.022 Uiso 1 1 calc R U . . .
C220 C 0.5343(5) 0.5941(5) 0.4476(5) 0.020(2) Uani 1 1 d . . . . .
C219 C 0.5276(6) 0.6661(6) 0.4854(5) 0.028(2) Uani 1 1 d . . . . .
H219 H 0.532889 0.668147 0.538719 0.034 Uiso 1 1 calc R U . . .
C218 C 0.5136(6) 0.7322(5) 0.4459(5) 0.025(2) Uani 1 1 d . . . . .
H218 H 0.507982 0.780667 0.471207 0.030 Uiso 1 1 calc R U . . .
C217 C 0.5073(5) 0.7280(5) 0.3657(5) 0.021(2) Uani 1 1 d . . . . .
H217 H 0.496803 0.773137 0.336395 0.025 Uiso 1 1 calc R U . . .
C216 C 0.5170(5) 0.6567(5) 0.3325(5) 0.022(2) Uani 1 1 d . . . . .
C215 C 0.6767(6) 0.4145(6) 0.1444(6) 0.037(3) Uani 1 1 d . . . . .
H21C H 0.646616 0.428721 0.097185 0.055 Uiso 1 1 calc R U . . .
H21D H 0.635838 0.401108 0.181747 0.055 Uiso 1 1 calc R U . . .
H21E H 0.710551 0.369205 0.135866 0.055 Uiso 1 1 calc R U . . .
C214 C 0.8042(6) 0.5002(7) 0.1153(6) 0.043(3) Uani 1 1 d . U . . .
H21F H 0.776680 0.514957 0.067025 0.064 Uiso 1 1 calc R U . . .
H21G H 0.834892 0.452539 0.108641 0.064 Uiso 1 1 calc R U . . .
H21H H 0.843806 0.542851 0.133818 0.064 Uiso 1 1 calc R U . . .
C213 C 0.7812(6) 0.4668(6) 0.2495(6) 0.039(3) Uani 1 1 d . . . . .
H21I H 0.810528 0.418010 0.245521 0.059 Uiso 1 1 calc R U . . .
H21J H 0.739948 0.461244 0.287939 0.059 Uiso 1 1 calc R U . . .
H21K H 0.822281 0.509966 0.263623 0.059 Uiso 1 1 calc R U . . .
C212 C 0.7354(6) 0.4845(6) 0.1737(5) 0.029(2) Uani 1 1 d . . . . .
C211 C 0.6842(5) 0.5573(5) 0.1807(5) 0.020(2) Uani 1 1 d . . . . .
C210 C 0.6971(6) 0.6303(6) 0.1469(5) 0.028(2) Uani 1 1 d . . . . .
H210 H 0.740901 0.645128 0.115278 0.033 Uiso 1 1 calc R U . . .
C209 C 0.6333(6) 0.6770(5) 0.1685(5) 0.023(2) Uani 1 1 d . . . . .
H209 H 0.624395 0.729687 0.154507 0.028 Uiso 1 1 calc R U . . .
C208 C 0.3842(6) 0.3558(6) 0.1878(6) 0.033(3) Uani 1 1 d . . . . .
H20A H 0.390860 0.366158 0.134486 0.049 Uiso 1 1 calc R U . . .
H20B H 0.361801 0.301812 0.193653 0.049 Uiso 1 1 calc R U . . .
H20C H 0.439144 0.362954 0.215904 0.049 Uiso 1 1 calc R U . . .
C207 C 0.2349(6) 0.3989(6) 0.1757(6) 0.034(3) Uani 1 1 d . . . . .
H20D H 0.239898 0.409825 0.122248 0.051 Uiso 1 1 calc R U . . .
H20E H 0.194226 0.433396 0.195897 0.051 Uiso 1 1 calc R U . . .
H20F H 0.215429 0.344076 0.181709 0.051 Uiso 1 1 calc R U . . .
C206 C 0.3133(7) 0.3989(6) 0.3023(5) 0.035(3) Uani 1 1 d . . . . .
H20G H 0.269487 0.431225 0.320474 0.052 Uiso 1 1 calc R U . . .
H20H H 0.367274 0.412524 0.330181 0.052 Uiso 1 1 calc R U . . .
H20I H 0.297670 0.343374 0.309839 0.052 Uiso 1 1 calc R U . . .
N205 N 0.5297(4) 0.5896(4) 0.3715(4) 0.0151(16) Uani 1 1 d . . . . .
C205 C 0.3218(5) 0.4137(5) 0.2186(5) 0.024(2) Uani 1 1 d . . . . .
N204 N 0.6180(4) 0.5580(4) 0.2222(4) 0.0208(17) Uani 1 1 d . . . . .
C204 C 0.3553(5) 0.4957(5) 0.2075(5) 0.021(2) Uani 1 1 d . . . . .
N203 N 0.5870(4) 0.6317(4) 0.2132(4) 0.0169(16) Uani 1 1 d . . . . .
C203 C 0.3172(6) 0.5573(6) 0.1658(5) 0.025(2) Uani 1 1 d . . . . .
H203 H 0.264380 0.553851 0.137406 0.030 Uiso 1 1 calc R U . . .
N202 N 0.4296(4) 0.5241(4) 0.2396(4) 0.0177(17) Uani 1 1 d . . . . .
C202 C 0.3711(5) 0.6222(5) 0.1744(5) 0.020(2) Uani 1 1 d . . . . .
H202 H 0.362881 0.672425 0.153402 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.504(2) . ?
Cu1 N4 2.097(8) . ?
Cu1 N2 2.161(8) . ?
Cu1 N5 2.164(7) . ?
N1 N2 1.367(10) . ?
N1 C2 1.374(11) . ?
N1 C1 1.463(10) . ?
C1 N3 1.476(11) . ?
C1 C16 1.507(13) . ?
C1 H1 1.0000 . ?
N2 C4 1.357(11) . ?
C2 C3 1.369(13) . ?
C2 H2 0.9500 . ?
N3 C9 1.358(12) . ?
N3 N4 1.400(9) . ?
C3 C4 1.408(13) . ?
C3 H3 0.9500 . ?
N4 C11 1.331(11) . ?
C4 C5 1.524(13) . ?
N5 C20 1.358(11) . ?
N5 C16 1.368(11) . ?
C5 C6 1.538(16) . ?
C5 C8 1.541(13) . ?
C5 C7 1.563(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.364(12) . ?
C9 H9 0.9500 . ?
Cu10 N102 2.118(7) . ?
Cu10 N105 2.156(8) . ?
Cu10 N104 2.186(9) . ?
Cu10 I101 2.504(2) . ?
C10 C11 1.420(14) . ?
C10 H10 0.9500 . ?
C12 C13 1.521(14) . ?
C12 C11 1.522(13) . ?
C12 C14 1.527(16) . ?
C12 C15 1.541(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.412(12) . ?
C17 C18 1.408(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.508(12) . ?
Cu20 N202 2.125(7) . ?
Cu20 N205 2.141(6) . ?
Cu20 N204 2.170(8) . ?
Cu20 I201 2.500(2) . ?
C21 C21 1.564(16) 2_565 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Cu30 N302 2.111(7) . ?
Cu30 N304 2.146(7) . ?
Cu30 N305 2.161(8) . ?
Cu30 I301 2.503(2) . ?
N101 C103 1.344(11) . ?
N101 N102 1.378(10) . ?
N101 C101 1.463(11) . ?
C101 N103 1.451(12) . ?
C101 C117 1.514(13) . ?
C101 H101 1.0000 . ?
C201 N201 1.444(11) . ?
C201 N203 1.482(10) . ?
C201 C216 1.520(12) . ?
C201 H201 1.0000 . ?
N201 C202 1.347(10) . ?
N201 N202 1.373(10) . ?
C122 C121 1.492(12) . ?
C122 C122 1.530(18) 2_675 ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C121 N105 1.371(12) . ?
C121 C120 1.386(14) . ?
C120 C119 1.393(13) . ?
C120 H120 0.9500 . ?
C119 C118 1.394(14) . ?
C119 H119 0.9500 . ?
C118 C117 1.391(14) . ?
C118 H118 0.9500 . ?
C117 N105 1.361(11) . ?
C116 C113 1.514(18) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C115 C113 1.53(2) . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C114 C113 1.551(17) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C113 C112 1.496(18) . ?
C112 N104 1.356(14) . ?
C112 C111 1.414(16) . ?
C111 C110 1.362(16) . ?
C111 H111 0.9500 . ?
C110 N103 1.382(12) . ?
C110 H110 0.9500 . ?
C109 C106 1.543(15) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C108 C106 1.523(12) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C107 C106 1.555(14) . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C106 C105 1.525(13) . ?
C105 N102 1.325(11) . ?
C105 C104 1.422(12) . ?
C104 C103 1.371(12) . ?
C104 H104 0.9500 . ?
N104 N103 1.362(12) . ?
C103 H103 0.9500 . ?
N301 C302 1.360(11) . ?
N301 N302 1.368(10) . ?
N301 C301 1.471(12) . ?
C302 C303 1.359(14) . ?
C302 H302 0.9500 . ?
N302 C304 1.344(12) . ?
C303 C304 1.411(12) . ?
C303 H303 0.9500 . ?
N303 C309 1.355(10) . ?
N303 N304 1.380(10) . ?
N303 C301 1.462(10) . ?
C304 C305 1.507(14) . ?
N304 C311 1.334(10) . ?
C305 C306 1.532(15) . ?
C305 C307 1.535(15) . ?
C305 C308 1.557(14) . ?
N305 C320 1.354(11) . ?
N305 C316 1.361(10) . ?
C306 H30A 0.9800 . ?
C306 H30B 0.9800 . ?
C306 H30C 0.9800 . ?
C307 H30D 0.9800 . ?
C307 H30E 0.9800 . ?
C307 H30F 0.9800 . ?
C308 H30G 0.9800 . ?
C308 H30H 0.9800 . ?
C308 H30I 0.9800 . ?
C309 C310 1.349(13) . ?
C309 H309 0.9500 . ?
C310 C311 1.416(13) . ?
C310 H310 0.9500 . ?
C311 C312 1.507(14) . ?
C312 C313 1.538(13) . ?
C312 C315 1.544(13) . ?
C312 C314 1.545(16) . ?
C313 H31A 0.9800 . ?
C313 H31B 0.9800 . ?
C313 H31C 0.9800 . ?
C314 H31D 0.9800 . ?
C314 H31E 0.9800 . ?
C314 H31F 0.9800 . ?
C315 H31G 0.9800 . ?
C315 H31H 0.9800 . ?
C315 H31I 0.9800 . ?
C316 C317 1.398(13) . ?
C316 C301 1.506(11) . ?
C317 C318 1.391(13) . ?
C317 H317 0.9500 . ?
C318 C319 1.404(12) . ?
C318 H318 0.9500 . ?
C319 C320 1.410(14) . ?
C319 H319 0.9500 . ?
C320 C321 1.505(11) . ?
C321 C321 1.542(16) 2_776 ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C301 H301 1.0000 . ?
C221 C220 1.506(13) . ?
C221 C221 1.533(17) 2_666 ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C220 N205 1.356(10) . ?
C220 C219 1.410(12) . ?
C219 C218 1.355(14) . ?
C219 H219 0.9500 . ?
C218 C217 1.429(12) . ?
C218 H218 0.9500 . ?
C217 C216 1.371(12) . ?
C217 H217 0.9500 . ?
C216 N205 1.361(12) . ?
C215 C212 1.546(14) . ?
C215 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C214 C212 1.572(14) . ?
C214 H21F 0.9800 . ?
C214 H21G 0.9800 . ?
C214 H21H 0.9800 . ?
C213 C212 1.533(14) . ?
C213 H21I 0.9800 . ?
C213 H21J 0.9800 . ?
C213 H21K 0.9800 . ?
C212 C211 1.528(12) . ?
C211 N204 1.325(11) . ?
C211 C210 1.399(14) . ?
C210 C209 1.392(12) . ?
C210 H210 0.9500 . ?
C209 N203 1.342(12) . ?
C209 H209 0.9500 . ?
C208 C205 1.556(11) . ?
C208 H20A 0.9800 . ?
C208 H20B 0.9800 . ?
C208 H20C 0.9800 . ?
C207 C205 1.543(12) . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?
C206 C205 1.530(14) . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C205 C204 1.491(13) . ?
N204 N203 1.381(10) . ?
C204 N202 1.345(11) . ?
C204 C203 1.428(13) . ?
C203 C202 1.368(13) . ?
C203 H203 0.9500 . ?
C202 H202 0.9500 . ?

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
N4 Cu1 N2 89.4(3) . . ?
N4 Cu1 N5 90.3(3) . . ?
N2 Cu1 N5 92.7(3) . . ?
N4 Cu1 I1 128.88(18) . . ?
N2 Cu1 I1 119.94(19) . . ?
N5 Cu1 I1 125.1(2) . . ?
N2 N1 C2 111.9(7) . . ?
N2 N1 C1 123.0(7) . . ?
C2 N1 C1 125.1(7) . . ?
N1 C1 N3 110.2(7) . . ?
N1 C1 C16 111.5(7) . . ?
N3 C1 C16 113.8(7) . . ?
N1 C1 H1 107.0 . . ?
N3 C1 H1 107.0 . . ?
C16 C1 H1 107.0 . . ?
C4 N2 N1 104.9(7) . . ?
C4 N2 Cu1 145.6(6) . . ?
N1 N2 Cu1 108.9(5) . . ?
C3 C2 N1 106.2(8) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C9 N3 N4 111.2(7) . . ?
C9 N3 C1 127.0(7) . . ?
N4 N3 C1 121.9(7) . . ?
C2 C3 C4 106.8(8) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C11 N4 N3 104.9(8) . . ?
C11 N4 Cu1 144.5(6) . . ?
N3 N4 Cu1 109.9(5) . . ?
N2 C4 C3 110.2(8) . . ?
N2 C4 C5 120.9(8) . . ?
C3 C4 C5 128.9(8) . . ?
C20 N5 C16 117.6(7) . . ?
C20 N5 Cu1 130.5(5) . . ?
C16 N5 Cu1 111.6(6) . . ?
C4 C5 C6 109.9(8) . . ?
C4 C5 C8 109.1(8) . . ?
C6 C5 C8 110.6(9) . . ?
C4 C5 C7 108.6(9) . . ?
C6 C5 C7 110.6(10) . . ?
C8 C5 C7 108.0(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 106.9(8) . . ?
N3 C9 H9 126.6 . . ?
C10 C9 H9 126.6 . . ?
N102 Cu10 N105 90.6(3) . . ?
N102 Cu10 N104 88.7(3) . . ?
N105 Cu10 N104 92.9(3) . . ?
N102 Cu10 I101 129.55(19) . . ?
N105 Cu10 I101 124.3(2) . . ?
N104 Cu10 I101 120.3(3) . . ?
C9 C10 C11 106.6(9) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 H10 126.7 . . ?
C13 C12 C11 110.0(8) . . ?
C13 C12 C14 111.5(9) . . ?
C11 C12 C14 109.6(9) . . ?
C13 C12 C15 107.5(10) . . ?
C11 C12 C15 108.0(9) . . ?
C14 C12 C15 110.2(9) . . ?
N4 C11 C10 110.4(8) . . ?
N4 C11 C12 120.8(9) . . ?
C10 C11 C12 128.7(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C16 C17 124.0(9) . . ?
N5 C16 C1 119.1(7) . . ?
C17 C16 C1 116.9(8) . . ?
C18 C17 C16 116.8(8) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
C19 C18 C17 119.7(8) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.3(9) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N5 C20 C19 121.6(8) . . ?
N5 C20 C21 117.9(7) . . ?
C19 C20 C21 120.5(8) . . ?
N202 Cu20 N205 87.0(2) . . ?
N202 Cu20 N204 90.7(3) . . ?
N205 Cu20 N204 93.7(3) . . ?
N202 Cu20 I201 131.2(2) . . ?
N205 Cu20 I201 124.8(2) . . ?
N204 Cu20 I201 118.82(18) . . ?
C20 C21 C21 111.7(9) . 2_565 ?
C20 C21 H21A 109.3 . . ?
C21 C21 H21A 109.3 2_565 . ?
C20 C21 H21B 109.3 . . ?
C21 C21 H21B 109.3 2_565 . ?
H21A C21 H21B 108.0 . . ?
N302 Cu30 N304 89.2(3) . . ?
N302 Cu30 N305 90.0(3) . . ?
N304 Cu30 N305 91.8(3) . . ?
N302 Cu30 I301 126.2(2) . . ?
N304 Cu30 I301 122.66(19) . . ?
N305 Cu30 I301 126.19(18) . . ?
C103 N101 N102 112.5(7) . . ?
C103 N101 C101 125.7(7) . . ?
N102 N101 C101 121.6(7) . . ?
N103 C101 N101 111.3(8) . . ?
N103 C101 C117 112.6(8) . . ?
N101 C101 C117 112.8(7) . . ?
N103 C101 H101 106.6 . . ?
N101 C101 H101 106.6 . . ?
C117 C101 H101 106.6 . . ?
N201 C201 N203 110.6(6) . . ?
N201 C201 C216 113.3(7) . . ?
N203 C201 C216 113.4(6) . . ?
N201 C201 H201 106.3 . . ?
N203 C201 H201 106.3 . . ?
C216 C201 H201 106.3 . . ?
C202 N201 N202 111.5(7) . . ?
C202 N201 C201 126.4(8) . . ?
N202 N201 C201 121.8(7) . . ?
C121 C122 C122 112.2(10) . 2_675 ?
C121 C122 H12A 109.2 . . ?
C122 C122 H12A 109.2 2_675 . ?
C121 C122 H12B 109.2 . . ?
C122 C122 H12B 109.2 2_675 . ?
H12A C122 H12B 107.9 . . ?
N105 C121 C120 121.0(8) . . ?
N105 C121 C122 119.0(8) . . ?
C120 C121 C122 120.0(9) . . ?
C121 C120 C119 120.9(9) . . ?
C121 C120 H120 119.6 . . ?
C119 C120 H120 119.6 . . ?
C120 C119 C118 117.9(10) . . ?
C120 C119 H119 121.0 . . ?
C118 C119 H119 121.0 . . ?
C117 C118 C119 119.4(9) . . ?
C117 C118 H118 120.3 . . ?
C119 C118 H118 120.3 . . ?
N105 C117 C118 122.4(9) . . ?
N105 C117 C101 120.1(9) . . ?
C118 C117 C101 117.5(8) . . ?
C113 C116 H11A 109.5 . . ?
C113 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
C113 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C112 C113 C116 112.9(11) . . ?
C112 C113 C115 107.3(12) . . ?
C116 C113 C115 108.1(12) . . ?
C112 C113 C114 109.7(11) . . ?
C116 C113 C114 111.0(13) . . ?
C115 C113 C114 107.6(11) . . ?
N104 C112 C111 110.3(11) . . ?
N104 C112 C113 121.9(10) . . ?
C111 C112 C113 127.3(11) . . ?
C110 C111 C112 107.2(10) . . ?
C110 C111 H111 126.4 . . ?
C112 C111 H111 126.4 . . ?
C111 C110 N103 105.3(10) . . ?
C111 C110 H110 127.3 . . ?
N103 C110 H110 127.3 . . ?
C106 C109 H10A 109.5 . . ?
C106 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
C106 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C106 C108 H10D 109.5 . . ?
C106 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C106 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C108 C106 C105 111.5(8) . . ?
C108 C106 C109 108.3(9) . . ?
C105 C106 C109 109.5(8) . . ?
C108 C106 C107 109.5(8) . . ?
C105 C106 C107 108.4(8) . . ?
C109 C106 C107 109.5(9) . . ?
N102 C105 C104 111.2(8) . . ?
N102 C105 C106 122.2(8) . . ?
C104 C105 C106 126.6(8) . . ?
C117 N105 C121 118.3(8) . . ?
C117 N105 Cu10 110.6(6) . . ?
C121 N105 Cu10 131.1(6) . . ?
C103 C104 C105 105.2(8) . . ?
C103 C104 H104 127.4 . . ?
C105 C104 H104 127.4 . . ?
C112 N104 N103 104.2(8) . . ?
C112 N104 Cu10 147.6(8) . . ?
N103 N104 Cu10 108.1(6) . . ?
N101 C103 C104 106.8(8) . . ?
N101 C103 H103 126.6 . . ?
C104 C103 H103 126.6 . . ?
N104 N103 C110 113.0(9) . . ?
N104 N103 C101 122.8(7) . . ?
C110 N103 C101 123.9(9) . . ?
C105 N102 N101 104.2(7) . . ?
C105 N102 Cu10 144.9(6) . . ?
N101 N102 Cu10 109.9(5) . . ?
C302 N301 N302 110.7(8) . . ?
C302 N301 C301 127.3(7) . . ?
N302 N301 C301 122.0(7) . . ?
C303 C302 N301 107.4(8) . . ?
C303 C302 H302 126.3 . . ?
N301 C302 H302 126.3 . . ?
C304 N302 N301 105.9(7) . . ?
C304 N302 Cu30 143.4(6) . . ?
N301 N302 Cu30 110.5(5) . . ?
C302 C303 C304 106.3(9) . . ?
C302 C303 H303 126.8 . . ?
C304 C303 H303 126.8 . . ?
C309 N303 N304 111.7(7) . . ?
C309 N303 C301 127.8(7) . . ?
N304 N303 C301 120.5(6) . . ?
N302 C304 C303 109.6(9) . . ?
N302 C304 C305 121.4(8) . . ?
C303 C304 C305 129.0(9) . . ?
C311 N304 N303 104.4(7) . . ?
C311 N304 Cu30 144.9(6) . . ?
N303 N304 Cu30 110.7(5) . . ?
C304 C305 C306 110.2(9) . . ?
C304 C305 C307 110.4(8) . . ?
C306 C305 C307 111.0(8) . . ?
C304 C305 C308 109.0(8) . . ?
C306 C305 C308 108.8(9) . . ?
C307 C305 C308 107.4(10) . . ?
C320 N305 C316 118.2(8) . . ?
C320 N305 Cu30 130.3(6) . . ?
C316 N305 Cu30 111.3(5) . . ?
C305 C306 H30A 109.5 . . ?
C305 C306 H30B 109.5 . . ?
H30A C306 H30B 109.5 . . ?
C305 C306 H30C 109.5 . . ?
H30A C306 H30C 109.5 . . ?
H30B C306 H30C 109.5 . . ?
C305 C307 H30D 109.5 . . ?
C305 C307 H30E 109.5 . . ?
H30D C307 H30E 109.5 . . ?
C305 C307 H30F 109.5 . . ?
H30D C307 H30F 109.5 . . ?
H30E C307 H30F 109.5 . . ?
C305 C308 H30G 109.5 . . ?
C305 C308 H30H 109.5 . . ?
H30G C308 H30H 109.5 . . ?
C305 C308 H30I 109.5 . . ?
H30G C308 H30I 109.5 . . ?
H30H C308 H30I 109.5 . . ?
C310 C309 N303 107.1(8) . . ?
C310 C309 H309 126.5 . . ?
N303 C309 H309 126.5 . . ?
C309 C310 C311 106.2(7) . . ?
C309 C310 H310 126.9 . . ?
C311 C310 H310 126.9 . . ?
N304 C311 C310 110.6(8) . . ?
N304 C311 C312 121.8(8) . . ?
C310 C311 C312 127.5(8) . . ?
C311 C312 C313 110.5(8) . . ?
C311 C312 C315 110.7(9) . . ?
C313 C312 C315 109.2(8) . . ?
C311 C312 C314 109.3(8) . . ?
C313 C312 C314 109.9(9) . . ?
C315 C312 C314 107.3(9) . . ?
C312 C313 H31A 109.5 . . ?
C312 C313 H31B 109.5 . . ?
H31A C313 H31B 109.5 . . ?
C312 C313 H31C 109.5 . . ?
H31A C313 H31C 109.5 . . ?
H31B C313 H31C 109.5 . . ?
C312 C314 H31D 109.5 . . ?
C312 C314 H31E 109.5 . . ?
H31D C314 H31E 109.5 . . ?
C312 C314 H31F 109.5 . . ?
H31D C314 H31F 109.5 . . ?
H31E C314 H31F 109.5 . . ?
C312 C315 H31G 109.5 . . ?
C312 C315 H31H 109.5 . . ?
H31G C315 H31H 109.5 . . ?
C312 C315 H31I 109.5 . . ?
H31G C315 H31I 109.5 . . ?
H31H C315 H31I 109.5 . . ?
N305 C316 C317 123.2(7) . . ?
N305 C316 C301 119.7(8) . . ?
C317 C316 C301 117.1(7) . . ?
C318 C317 C316 118.6(8) . . ?
C318 C317 H317 120.7 . . ?
C316 C317 H317 120.7 . . ?
C317 C318 C319 119.0(9) . . ?
C317 C318 H318 120.5 . . ?
C319 C318 H318 120.5 . . ?
C318 C319 C320 119.2(9) . . ?
C318 C319 H319 120.4 . . ?
C320 C319 H319 120.4 . . ?
N305 C320 C319 121.8(8) . . ?
N305 C320 C321 118.9(8) . . ?
C319 C320 C321 119.3(8) . . ?
C320 C321 C321 112.5(8) . 2_776 ?
C320 C321 H32A 109.1 . . ?
C321 C321 H32A 109.1 2_776 . ?
C320 C321 H32B 109.1 . . ?
C321 C321 H32B 109.1 2_776 . ?
H32A C321 H32B 107.8 . . ?
N303 C301 N301 110.5(7) . . ?
N303 C301 C316 112.4(7) . . ?
N301 C301 C316 113.6(7) . . ?
N303 C301 H301 106.6 . . ?
N301 C301 H301 106.6 . . ?
C316 C301 H301 106.6 . . ?
C220 C221 C221 112.7(8) . 2_666 ?
C220 C221 H22A 109.0 . . ?
C221 C221 H22A 109.0 2_666 . ?
C220 C221 H22B 109.0 . . ?
C221 C221 H22B 109.0 2_666 . ?
H22A C221 H22B 107.8 . . ?
N205 C220 C219 121.3(8) . . ?
N205 C220 C221 119.0(7) . . ?
C219 C220 C221 119.7(8) . . ?
C218 C219 C220 120.3(8) . . ?
C218 C219 H219 119.9 . . ?
C220 C219 H219 119.9 . . ?
C219 C218 C217 118.9(8) . . ?
C219 C218 H218 120.6 . . ?
C217 C218 H218 120.6 . . ?
C216 C217 C218 117.9(8) . . ?
C216 C217 H217 121.1 . . ?
C218 C217 H217 121.1 . . ?
N205 C216 C217 123.7(8) . . ?
N205 C216 C201 118.5(7) . . ?
C217 C216 C201 117.6(8) . . ?
C212 C215 H21C 109.5 . . ?
C212 C215 H21D 109.5 . . ?
H21C C215 H21D 109.5 . . ?
C212 C215 H21E 109.5 . . ?
H21C C215 H21E 109.5 . . ?
H21D C215 H21E 109.5 . . ?
C212 C214 H21F 109.5 . . ?
C212 C214 H21G 109.5 . . ?
H21F C214 H21G 109.5 . . ?
C212 C214 H21H 109.5 . . ?
H21F C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C212 C213 H21I 109.5 . . ?
C212 C213 H21J 109.5 . . ?
H21I C213 H21J 109.5 . . ?
C212 C213 H21K 109.5 . . ?
H21I C213 H21K 109.5 . . ?
H21J C213 H21K 109.5 . . ?
C211 C212 C213 109.9(7) . . ?
C211 C212 C215 109.8(7) . . ?
C213 C212 C215 111.7(9) . . ?
C211 C212 C214 109.5(8) . . ?
C213 C212 C214 107.9(8) . . ?
C215 C212 C214 108.0(8) . . ?
N204 C211 C210 110.2(8) . . ?
N204 C211 C212 121.9(9) . . ?
C210 C211 C212 127.9(8) . . ?
C209 C210 C211 106.8(8) . . ?
C209 C210 H210 126.6 . . ?
C211 C210 H210 126.6 . . ?
N203 C209 C210 105.3(8) . . ?
N203 C209 H209 127.3 . . ?
C210 C209 H209 127.3 . . ?
C205 C208 H20A 109.5 . . ?
C205 C208 H20B 109.5 . . ?
H20A C208 H20B 109.5 . . ?
C205 C208 H20C 109.5 . . ?
H20A C208 H20C 109.5 . . ?
H20B C208 H20C 109.5 . . ?
C205 C207 H20D 109.5 . . ?
C205 C207 H20E 109.5 . . ?
H20D C207 H20E 109.5 . . ?
C205 C207 H20F 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?
C205 C206 H20G 109.5 . . ?
C205 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C205 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
C220 N205 C216 117.9(7) . . ?
C220 N205 Cu20 130.0(6) . . ?
C216 N205 Cu20 112.2(5) . . ?
C204 C205 C206 109.8(7) . . ?
C204 C205 C207 110.8(8) . . ?
C206 C205 C207 109.3(8) . . ?
C204 C205 C208 109.1(8) . . ?
C206 C205 C208 109.4(8) . . ?
C207 C205 C208 108.4(7) . . ?
C211 N204 N203 105.4(8) . . ?
C211 N204 Cu20 145.1(6) . . ?
N203 N204 Cu20 109.5(5) . . ?
N202 C204 C203 108.2(8) . . ?
N202 C204 C205 122.9(8) . . ?
C203 C204 C205 128.9(8) . . ?
C209 N203 N204 112.3(7) . . ?
C209 N203 C201 126.9(7) . . ?
N204 N203 C201 120.7(7) . . ?
C202 C203 C204 107.0(8) . . ?
C202 C203 H203 126.5 . . ?
C204 C203 H203 126.5 . . ?
C204 N202 N201 106.4(7) . . ?
C204 N202 Cu20 143.3(6) . . ?
N201 N202 Cu20 109.7(5) . . ?
N201 C202 C203 106.8(8) . . ?
N201 C202 H202 126.6 . . ?
C203 C202 H202 126.6 . . ?

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
N2 N1 C1 N3 57.4(11) . . . . ?
C2 N1 C1 N3 -121.0(9) . . . . ?
N2 N1 C1 C16 -70.0(10) . . . . ?
C2 N1 C1 C16 111.7(10) . . . . ?
C2 N1 N2 C4 -0.6(10) . . . . ?
C1 N1 N2 C4 -179.1(8) . . . . ?
C2 N1 N2 Cu1 -174.1(6) . . . . ?
C1 N1 N2 Cu1 7.4(10) . . . . ?
N2 N1 C2 C3 1.2(11) . . . . ?
C1 N1 C2 C3 179.7(8) . . . . ?
N1 C1 N3 C9 112.5(9) . . . . ?
C16 C1 N3 C9 -121.4(9) . . . . ?
N1 C1 N3 N4 -65.7(10) . . . . ?
C16 C1 N3 N4 60.4(10) . . . . ?
N1 C2 C3 C4 -1.3(11) . . . . ?
C9 N3 N4 C11 -1.6(9) . . . . ?
C1 N3 N4 C11 176.8(8) . . . . ?
C9 N3 N4 Cu1 -174.8(6) . . . . ?
C1 N3 N4 Cu1 3.7(9) . . . . ?
N1 N2 C4 C3 -0.3(10) . . . . ?
Cu1 N2 C4 C3 168.8(8) . . . . ?
N1 N2 C4 C5 176.8(9) . . . . ?
Cu1 N2 C4 C5 -14.2(17) . . . . ?
C2 C3 C4 N2 1.0(11) . . . . ?
C2 C3 C4 C5 -175.7(10) . . . . ?
N2 C4 C5 C6 68.9(11) . . . . ?
C3 C4 C5 C6 -114.6(11) . . . . ?
N2 C4 C5 C8 -52.5(13) . . . . ?
C3 C4 C5 C8 123.9(11) . . . . ?
N2 C4 C5 C7 -170.0(10) . . . . ?
C3 C4 C5 C7 6.5(15) . . . . ?
N4 N3 C9 C10 1.4(10) . . . . ?
C1 N3 C9 C10 -177.0(8) . . . . ?
N3 C9 C10 C11 -0.6(11) . . . . ?
N3 N4 C11 C10 1.2(10) . . . . ?
Cu1 N4 C11 C10 170.1(8) . . . . ?
N3 N4 C11 C12 -179.0(8) . . . . ?
Cu1 N4 C11 C12 -10.1(17) . . . . ?
C9 C10 C11 N4 -0.4(12) . . . . ?
C9 C10 C11 C12 179.8(10) . . . . ?
C13 C12 C11 N4 61.8(13) . . . . ?
C14 C12 C11 N4 -61.2(11) . . . . ?
C15 C12 C11 N4 178.8(10) . . . . ?
C13 C12 C11 C10 -118.5(11) . . . . ?
C14 C12 C11 C10 118.6(12) . . . . ?
C15 C12 C11 C10 -1.5(16) . . . . ?
C20 N5 C16 C17 -0.5(12) . . . . ?
Cu1 N5 C16 C17 174.7(6) . . . . ?
C20 N5 C16 C1 -178.8(7) . . . . ?
Cu1 N5 C16 C1 -3.6(9) . . . . ?
N1 C1 C16 N5 66.3(9) . . . . ?
N3 C1 C16 N5 -59.1(10) . . . . ?
N1 C1 C16 C17 -112.2(8) . . . . ?
N3 C1 C16 C17 122.4(8) . . . . ?
N5 C16 C17 C18 -0.8(12) . . . . ?
C1 C16 C17 C18 177.5(7) . . . . ?
C16 C17 C18 C19 0.3(13) . . . . ?
C17 C18 C19 C20 1.4(13) . . . . ?
C16 N5 C20 C19 2.2(11) . . . . ?
Cu1 N5 C20 C19 -171.8(6) . . . . ?
C16 N5 C20 C21 -176.6(7) . . . . ?
Cu1 N5 C20 C21 9.3(11) . . . . ?
C18 C19 C20 N5 -2.8(13) . . . . ?
C18 C19 C20 C21 176.1(8) . . . . ?
N5 C20 C21 C21 89.9(10) . . . 2_565 ?
C19 C20 C21 C21 -88.9(11) . . . 2_565 ?
C103 N101 C101 N103 -106.6(10) . . . . ?
N102 N101 C101 N103 67.5(10) . . . . ?
C103 N101 C101 C117 125.7(10) . . . . ?
N102 N101 C101 C117 -60.1(11) . . . . ?
N203 C201 N201 C202 -112.8(9) . . . . ?
C216 C201 N201 C202 118.6(9) . . . . ?
N203 C201 N201 N202 72.8(10) . . . . ?
C216 C201 N201 N202 -55.8(9) . . . . ?
C122 C122 C121 N105 -96.4(12) 2_675 . . . ?
C122 C122 C121 C120 81.0(12) 2_675 . . . ?
N105 C121 C120 C119 2.0(14) . . . . ?
C122 C121 C120 C119 -175.4(8) . . . . ?
C121 C120 C119 C118 -0.1(14) . . . . ?
C120 C119 C118 C117 -3.2(14) . . . . ?
C119 C118 C117 N105 4.9(14) . . . . ?
C119 C118 C117 C101 -175.4(8) . . . . ?
N103 C101 C117 N105 -63.3(10) . . . . ?
N101 C101 C117 N105 63.7(11) . . . . ?
N103 C101 C117 C118 117.0(9) . . . . ?
N101 C101 C117 C118 -116.1(9) . . . . ?
C116 C113 C112 N104 173.0(12) . . . . ?
C115 C113 C112 N104 -68.0(14) . . . . ?
C114 C113 C112 N104 48.7(17) . . . . ?
C116 C113 C112 C111 1(2) . . . . ?
C115 C113 C112 C111 120.1(14) . . . . ?
C114 C113 C112 C111 -123.3(14) . . . . ?
N104 C112 C111 C110 -0.6(14) . . . . ?
C113 C112 C111 C110 172.1(12) . . . . ?
C112 C111 C110 N103 -0.2(13) . . . . ?
C108 C106 C105 N102 180.0(9) . . . . ?
C109 C106 C105 N102 -60.1(12) . . . . ?
C107 C106 C105 N102 59.3(12) . . . . ?
C108 C106 C105 C104 -0.8(15) . . . . ?
C109 C106 C105 C104 119.2(11) . . . . ?
C107 C106 C105 C104 -121.4(11) . . . . ?
C118 C117 N105 C121 -3.0(12) . . . . ?
C101 C117 N105 C121 177.3(7) . . . . ?
C118 C117 N105 Cu10 178.6(7) . . . . ?
C101 C117 N105 Cu10 -1.1(10) . . . . ?
C120 C121 N105 C117 -0.5(12) . . . . ?
C122 C121 N105 C117 176.9(8) . . . . ?
C120 C121 N105 Cu10 177.5(6) . . . . ?
C122 C121 N105 Cu10 -5.1(12) . . . . ?
N102 C105 C104 C103 0.4(11) . . . . ?
C106 C105 C104 C103 -178.9(9) . . . . ?
C111 C112 N104 N103 1.2(12) . . . . ?
C113 C112 N104 N103 -172.0(11) . . . . ?
C111 C112 N104 Cu10 -176.9(10) . . . . ?
C113 C112 N104 Cu10 10(2) . . . . ?
N102 N101 C103 C104 1.9(11) . . . . ?
C101 N101 C103 C104 176.5(9) . . . . ?
C105 C104 C103 N101 -1.4(11) . . . . ?
C112 N104 N103 C110 -1.4(11) . . . . ?
Cu10 N104 N103 C110 177.6(6) . . . . ?
C112 N104 N103 C101 171.9(9) . . . . ?
Cu10 N104 N103 C101 -9.1(10) . . . . ?
C111 C110 N103 N104 1.0(12) . . . . ?
C111 C110 N103 C101 -172.2(9) . . . . ?
N101 C101 N103 N104 -57.1(11) . . . . ?
C117 C101 N103 N104 70.7(11) . . . . ?
N101 C101 N103 C110 115.5(9) . . . . ?
C117 C101 N103 C110 -116.8(9) . . . . ?
C104 C105 N102 N101 0.7(10) . . . . ?
C106 C105 N102 N101 -179.9(9) . . . . ?
C104 C105 N102 Cu10 -165.9(8) . . . . ?
C106 C105 N102 Cu10 13.5(17) . . . . ?
C103 N101 N102 C105 -1.6(10) . . . . ?
C101 N101 N102 C105 -176.5(8) . . . . ?
C103 N101 N102 Cu10 170.2(6) . . . . ?
C101 N101 N102 Cu10 -4.7(10) . . . . ?
N302 N301 C302 C303 -0.5(10) . . . . ?
C301 N301 C302 C303 177.8(8) . . . . ?
C302 N301 N302 C304 0.9(9) . . . . ?
C301 N301 N302 C304 -177.5(7) . . . . ?
C302 N301 N302 Cu30 176.8(5) . . . . ?
C301 N301 N302 Cu30 -1.6(8) . . . . ?
N301 C302 C303 C304 -0.1(10) . . . . ?
N301 N302 C304 C303 -0.9(9) . . . . ?
Cu30 N302 C304 C303 -174.5(7) . . . . ?
N301 N302 C304 C305 179.4(8) . . . . ?
Cu30 N302 C304 C305 5.8(15) . . . . ?
C302 C303 C304 N302 0.6(10) . . . . ?
C302 C303 C304 C305 -179.8(9) . . . . ?
C309 N303 N304 C311 -2.5(10) . . . . ?
C301 N303 N304 C311 178.5(8) . . . . ?
C309 N303 N304 Cu30 176.8(6) . . . . ?
C301 N303 N304 Cu30 -2.2(9) . . . . ?
N302 C304 C305 C306 61.5(11) . . . . ?
C303 C304 C305 C306 -118.1(10) . . . . ?
N302 C304 C305 C307 -61.4(12) . . . . ?
C303 C304 C305 C307 119.0(10) . . . . ?
N302 C304 C305 C308 -179.2(9) . . . . ?
C303 C304 C305 C308 1.2(15) . . . . ?
N304 N303 C309 C310 2.4(11) . . . . ?
C301 N303 C309 C310 -178.7(8) . . . . ?
N303 C309 C310 C311 -1.2(11) . . . . ?
N303 N304 C311 C310 1.7(10) . . . . ?
Cu30 N304 C311 C310 -177.2(8) . . . . ?
N303 N304 C311 C312 -178.1(8) . . . . ?
Cu30 N304 C311 C312 3.0(17) . . . . ?
C309 C310 C311 N304 -0.3(11) . . . . ?
C309 C310 C311 C312 179.5(10) . . . . ?
N304 C311 C312 C313 -61.6(12) . . . . ?
C310 C311 C312 C313 118.6(11) . . . . ?
N304 C311 C312 C315 177.4(9) . . . . ?
C310 C311 C312 C315 -2.4(15) . . . . ?
N304 C311 C312 C314 59.4(12) . . . . ?
C310 C311 C312 C314 -120.3(11) . . . . ?
C320 N305 C316 C317 1.6(12) . . . . ?
Cu30 N305 C316 C317 -173.5(6) . . . . ?
C320 N305 C316 C301 179.8(7) . . . . ?
Cu30 N305 C316 C301 4.7(9) . . . . ?
N305 C316 C317 C318 -0.1(13) . . . . ?
C301 C316 C317 C318 -178.4(8) . . . . ?
C316 C317 C318 C319 -1.2(14) . . . . ?
C317 C318 C319 C320 1.0(14) . . . . ?
C316 N305 C320 C319 -1.7(12) . . . . ?
Cu30 N305 C320 C319 172.3(7) . . . . ?
C316 N305 C320 C321 176.2(7) . . . . ?
Cu30 N305 C320 C321 -9.7(12) . . . . ?
C318 C319 C320 N305 0.5(14) . . . . ?
C318 C319 C320 C321 -177.5(8) . . . . ?
N305 C320 C321 C321 -89.4(12) . . . 2_776 ?
C319 C320 C321 C321 88.7(13) . . . 2_776 ?
C309 N303 C301 N301 119.3(9) . . . . ?
N304 N303 C301 N301 -61.9(9) . . . . ?
C309 N303 C301 C316 -112.7(10) . . . . ?
N304 N303 C301 C316 66.1(10) . . . . ?
C302 N301 C301 N303 -112.5(9) . . . . ?
N302 N301 C301 N303 65.7(9) . . . . ?
C302 N301 C301 C316 120.2(9) . . . . ?
N302 N301 C301 C316 -61.6(10) . . . . ?
N305 C316 C301 N303 -67.9(10) . . . . ?
C317 C316 C301 N303 110.4(9) . . . . ?
N305 C316 C301 N301 58.5(10) . . . . ?
C317 C316 C301 N301 -123.2(8) . . . . ?
C221 C221 C220 N205 -89.0(10) 2_666 . . . ?
C221 C221 C220 C219 88.2(11) 2_666 . . . ?
N205 C220 C219 C218 2.1(14) . . . . ?
C221 C220 C219 C218 -175.0(8) . . . . ?
C220 C219 C218 C217 -1.1(14) . . . . ?
C219 C218 C217 C216 -0.8(13) . . . . ?
C218 C217 C216 N205 2.0(13) . . . . ?
C218 C217 C216 C201 178.6(8) . . . . ?
N201 C201 C216 N205 60.1(10) . . . . ?
N203 C201 C216 N205 -67.0(10) . . . . ?
N201 C201 C216 C217 -116.6(9) . . . . ?
N203 C201 C216 C217 116.2(9) . . . . ?
C213 C212 C211 N204 -66.7(11) . . . . ?
C215 C212 C211 N204 56.6(11) . . . . ?
C214 C212 C211 N204 175.0(8) . . . . ?
C213 C212 C211 C210 113.6(11) . . . . ?
C215 C212 C211 C210 -123.1(10) . . . . ?
C214 C212 C211 C210 -4.7(13) . . . . ?
N204 C211 C210 C209 -1.2(10) . . . . ?
C212 C211 C210 C209 178.5(8) . . . . ?
C211 C210 C209 N203 0.4(9) . . . . ?
C219 C220 N205 C216 -1.0(12) . . . . ?
C221 C220 N205 C216 176.2(7) . . . . ?
C219 C220 N205 Cu20 177.3(6) . . . . ?
C221 C220 N205 Cu20 -5.5(11) . . . . ?
C217 C216 N205 C220 -1.1(13) . . . . ?
C201 C216 N205 C220 -177.6(7) . . . . ?
C217 C216 N205 Cu20 -179.7(7) . . . . ?
C201 C216 N205 Cu20 3.8(9) . . . . ?
C210 C211 N204 N203 1.5(9) . . . . ?
C212 C211 N204 N203 -178.3(7) . . . . ?
C210 C211 N204 Cu20 -176.6(7) . . . . ?
C212 C211 N204 Cu20 3.7(14) . . . . ?
C206 C205 C204 N202 58.4(10) . . . . ?
C207 C205 C204 N202 179.2(8) . . . . ?
C208 C205 C204 N202 -61.5(11) . . . . ?
C206 C205 C204 C203 -119.6(10) . . . . ?
C207 C205 C204 C203 1.2(13) . . . . ?
C208 C205 C204 C203 120.5(9) . . . . ?
C210 C209 N203 N204 0.5(9) . . . . ?
C210 C209 N203 C201 -175.9(7) . . . . ?
C211 N204 N203 C209 -1.2(9) . . . . ?
Cu20 N204 N203 C209 177.6(5) . . . . ?
C211 N204 N203 C201 175.4(7) . . . . ?
Cu20 N204 N203 C201 -5.8(8) . . . . ?
N201 C201 N203 C209 116.0(9) . . . . ?
C216 C201 N203 C209 -115.5(9) . . . . ?
N201 C201 N203 N204 -60.1(10) . . . . ?
C216 C201 N203 N204 68.4(9) . . . . ?
N202 C204 C203 C202 -0.1(10) . . . . ?
C205 C204 C203 C202 178.1(8) . . . . ?
C203 C204 N202 N201 -0.1(9) . . . . ?
C205 C204 N202 N201 -178.5(7) . . . . ?
C203 C204 N202 Cu20 -170.1(7) . . . . ?
C205 C204 N202 Cu20 11.6(14) . . . . ?
C202 N201 N202 C204 0.3(9) . . . . ?
C201 N201 N202 C204 175.4(7) . . . . ?
C202 N201 N202 Cu20 174.0(5) . . . . ?
C201 N201 N202 Cu20 -10.9(8) . . . . ?
N202 N201 C202 C203 -0.3(9) . . . . ?
C201 N201 C202 C203 -175.2(8) . . . . ?
C204 C203 C202 N201 0.3(9) . . . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 I301 1.00 2.99 3.893(10) 151.0 2_666 yes
C2 H2 I301 0.95 3.29 3.978(10) 130.8 2_666 yes
C9 H9 I301 0.95 3.01 3.788(10) 139.7 2_666 yes
C19 H19 I1 0.95 3.13 3.817(10) 131.0 2_565 yes
C21 H21A I1 0.99 3.06 3.978(9) 154.9 . yes
C101 H101 I201 1.00 2.81 3.795(9) 169.6 1_565 yes
C201 H201 I101 1.00 2.78 3.776(9) 176.7 . yes
C122 H12B I101 0.99 3.06 3.991(10) 157.6 . yes
C120 H120 I101 0.95 3.04 3.815(11) 139.2 2_675 yes
C110 H110 I201 0.95 3.24 3.984(12) 136.6 1_565 yes
C104 H104 I301 0.95 3.24 3.994(9) 137.4 2_776 yes
C103 H103 I201 0.95 3.27 4.035(9) 139.1 1_565 yes
C302 H302 I1 0.95 3.05 3.823(11) 139.3 2_665 yes
C309 H309 I1 0.95 3.30 3.989(9) 131.2 2_665 yes
C319 H319 I301 0.95 3.04 3.781(9) 136.1 2_776 yes
C321 H32B I301 0.99 3.12 4.021(10) 151.9 . yes
C301 H301 I1 1.00 2.92 3.849(9) 154.1 2_665 yes
C221 H22B I201 0.99 3.05 3.949(8) 151.9 . yes
C219 H219 I201 0.95 3.01 3.728(10) 133.5 2_666 yes
C217 H217 I101 0.95 3.19 4.042(9) 150.8 . yes
C202 H202 I101 0.95 3.34 4.077(10) 136.2 . yes



_refine_diff_density_max         3.761
_refine_diff_density_min         -2.517
_refine_diff_density_rms         0.189


# SQUEEZE RESULTS (Version =  40618)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.043 0.511 0.591 22 1 ' '
2 -0.043 0.489 0.409 22 1 ' '
3 0.081 -0.020 0.881 26 1 ' '
4 0.214 0.679 0.655 7 0 ' '
5 0.500 0.500 0.000 114 41 ' '
6 0.439 0.925 0.562 19 4 ' '
7 0.561 0.074 0.438 19 4 ' '
8 0.786 0.321 0.345 7 0 ' '
9 0.919 0.020 0.119 26 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?




####################################################################### 
# 
# 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_P
_database_code_depnum_ccdc_archive 'CCDC 2220011'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 Cu2 N10 O2, 2(F6 Sb) [+ 3 C4 H10 O]'
_chemical_formula_sum            'C42 H56 Cu2 F12 N10 O2 Sb2'
_chemical_formula_weight         1331.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

# start Validation Reply Form
_vrf_PLAT910_sh_01542_1_a_sq     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: The following settings were selected for the measurements: 
Theta min = 2.70 deg and Theta max = 25.5 deg.
The missing reflections have all theta values lower 
Theta min and therefore excluded.
;
# end Validation Reply Form




loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.150(3)
_cell_length_b                   20.445(4)
_cell_length_c                   18.975(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.00(3)
_cell_angle_gamma                90
_cell_volume                     6291(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51703
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      33.07

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             2648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.589
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.2454
_exptl_absorpt_correction_T_max  0.7728

_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1548 frames, detector distance = 80 mm
;

_diffrn_reflns_number            42353
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.703
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11653
_reflns_number_gt                9503
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;

_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;


_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11653
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.24320(2) 0.60056(2) 0.63309(2) 0.02710(6) Uani 1 1 d . . . . .
Cu1 Cu 0.84502(2) 0.40293(2) 0.69570(2) 0.02595(9) Uani 1 1 d . . . . .
F1 F 0.26310(14) 0.68256(9) 0.59939(11) 0.0534(6) Uani 1 1 d . . . . .
O1 O 0.73174(12) 0.40355(10) 0.69364(12) 0.0330(5) Uani 1 1 d . . . . .
N1 N 0.63721(14) 0.53709(11) 0.78375(12) 0.0239(5) Uani 1 1 d . . . . .
C1 C 0.7625(2) 0.59265(16) 0.97664(17) 0.0371(8) Uani 1 1 d . . . . .
H1A H 0.717952 0.581182 0.996133 0.056 Uiso 1 1 calc R U . . .
H1B H 0.760367 0.639594 0.965737 0.056 Uiso 1 1 calc R U . . .
H1C H 0.815780 0.581930 1.013825 0.056 Uiso 1 1 calc R U . . .
Sb2 Sb 0.78358(2) 0.68915(2) 0.40698(2) 0.03011(6) Uani 1 1 d . . . . .
Cu2 Cu 0.66482(2) 0.46346(2) 0.72671(2) 0.02358(8) Uani 1 1 d . . . . .
F2 F 0.33494(11) 0.61308(10) 0.71991(10) 0.0461(5) Uani 1 1 d . . . . .
O2 O 0.78215(11) 0.45385(9) 0.74443(10) 0.0272(4) Uani 1 1 d . . . . .
N2 N 0.56024(14) 0.56260(11) 0.75089(13) 0.0264(5) Uani 1 1 d . . . . .
C2 C 0.81975(19) 0.57398(16) 0.87165(17) 0.0335(7) Uani 1 1 d . . . . .
H2A H 0.811914 0.550417 0.824875 0.050 Uiso 1 1 calc R U . . .
H2B H 0.874063 0.563343 0.907176 0.050 Uiso 1 1 calc R U . . .
H2C H 0.816258 0.621167 0.862044 0.050 Uiso 1 1 calc R U . . .
F3 F 0.31688(10) 0.56307(10) 0.58936(10) 0.0440(5) Uani 1 1 d . . . . .
N3 N 0.55305(13) 0.42366(11) 0.71699(12) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.75651(19) 0.48066(15) 0.92262(17) 0.0324(7) Uani 1 1 d . . . . .
H3A H 0.756031 0.455487 0.878535 0.049 Uiso 1 1 calc R U . . .
H3B H 0.708832 0.468324 0.937415 0.049 Uiso 1 1 calc R U . . .
H3C H 0.807392 0.471369 0.963600 0.049 Uiso 1 1 calc R U . . .
F4 F 0.22779(12) 0.51768(10) 0.66801(11) 0.0497(5) Uani 1 1 d . . . . .
N4 N 0.48892(14) 0.46720(11) 0.69384(12) 0.0249(5) Uani 1 1 d . . . . .
C4 C 0.75227(18) 0.55359(14) 0.90443(15) 0.0288(7) Uani 1 1 d . . . . .
F5 F 0.15601(10) 0.58605(9) 0.54485(9) 0.0362(4) Uani 1 1 d . . . . .
N5 N 0.60793(14) 0.52462(11) 0.62048(12) 0.0235(5) Uani 1 1 d . . . . .
C5 C 0.66866(18) 0.56920(14) 0.84856(16) 0.0275(6) Uani 1 1 d . . . . .
F6 F 0.17173(12) 0.63715(11) 0.67813(11) 0.0538(6) Uani 1 1 d . . . . .
N6 N 0.86301(14) 0.33605(11) 0.62613(12) 0.0245(5) Uani 1 1 d . . . . .
C6 C 0.6114(2) 0.61594(16) 0.85493(19) 0.0409(8) Uani 1 1 d . . . . .
H6 H 0.618590 0.646375 0.894375 0.049 Uiso 1 1 calc R U . . .
F7 F 0.73225(12) 0.61876(10) 0.43613(11) 0.0466(5) Uani 1 1 d . . . . .
N7 N 0.93605(14) 0.34362(12) 0.61312(12) 0.0252(5) Uani 1 1 d . . . . .
C7 C 0.5434(2) 0.60902(15) 0.79321(18) 0.0386(8) Uani 1 1 d . . . . .
H7 H 0.493321 0.632854 0.782392 0.046 Uiso 1 1 calc R U . . .
F8 F 0.88371(11) 0.64310(10) 0.43810(10) 0.0420(5) Uani 1 1 d . . . . .
N8 N 0.96566(14) 0.38290(11) 0.76912(12) 0.0251(5) Uani 1 1 d . . . . .
C8 C 0.50441(17) 0.53543(14) 0.68243(15) 0.0268(6) Uani 1 1 d . . . . .
H8 H 0.450673 0.558848 0.672293 0.032 Uiso 1 1 calc R U . . .
F9 F 0.76096(12) 0.65301(10) 0.31162(10) 0.0458(5) Uani 1 1 d . . . . .
N9 N 1.02167(14) 0.37869(12) 0.73243(13) 0.0287(5) Uani 1 1 d . . . . .
C9 C 0.41976(18) 0.44223(15) 0.70204(17) 0.0324(7) Uani 1 1 d . . . . .
H9 H 0.367982 0.463681 0.690605 0.039 Uiso 1 1 calc R U . . .
F10 F 0.83947(14) 0.75776(10) 0.37970(13) 0.0649(7) Uani 1 1 d . . . . .
N10 N 0.89800(14) 0.47838(11) 0.64217(12) 0.0236(5) Uani 1 1 d . . . . .
C10 C 0.43758(19) 0.38068(15) 0.72968(18) 0.0344(7) Uani 1 1 d . . . . .
H10 H 0.400649 0.350634 0.740326 0.041 Uiso 1 1 calc R U . . .
F11 F 0.68501(13) 0.73516(11) 0.37653(13) 0.0616(6) Uani 1 1 d . . . . .
C11 C 0.52097(17) 0.37035(14) 0.73935(15) 0.0256(6) Uani 1 1 d . . . . .
F12 F 0.80873(12) 0.72401(11) 0.50361(11) 0.0540(5) Uani 1 1 d . . . . .
C12 C 0.56907(18) 0.30822(14) 0.76711(17) 0.0299(7) Uani 1 1 d . . . . .
C13 C 0.5296(2) 0.27096(17) 0.8163(2) 0.0459(9) Uani 1 1 d . . . . .
H13A H 0.560220 0.230386 0.833761 0.069 Uiso 1 1 calc R U . . .
H13B H 0.472266 0.260490 0.787606 0.069 Uiso 1 1 calc R U . . .
H13C H 0.530869 0.298047 0.859320 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5635(2) 0.26663(16) 0.69836(19) 0.0430(8) Uani 1 1 d . . . . .
H14A H 0.591373 0.224694 0.714309 0.064 Uiso 1 1 calc R U . . .
H14B H 0.590236 0.289819 0.667195 0.064 Uiso 1 1 calc R U . . .
H14C H 0.505489 0.258803 0.669667 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6584(2) 0.32301(16) 0.8119(2) 0.0469(9) Uani 1 1 d . . . . .
H15A H 0.686782 0.282266 0.832584 0.070 Uiso 1 1 calc R U . . .
H15B H 0.660281 0.353119 0.852574 0.070 Uiso 1 1 calc R U . . .
H15C H 0.685764 0.343162 0.779302 0.070 Uiso 1 1 calc R U . . .
C16 C 0.53321(17) 0.54824(14) 0.61659(15) 0.0257(6) Uani 1 1 d . . . . .
C17 C 0.48401(18) 0.58433(15) 0.55696(17) 0.0331(7) Uani 1 1 d . . . . .
H17 H 0.431581 0.599885 0.556295 0.040 Uiso 1 1 calc R U . . .
C18 C 0.51308(19) 0.59725(16) 0.49817(18) 0.0379(8) Uani 1 1 d . . . . .
H18 H 0.480454 0.621362 0.456102 0.045 Uiso 1 1 calc R U . . .
C19 C 0.58936(18) 0.57479(15) 0.50164(17) 0.0328(7) Uani 1 1 d . . . . .
H19 H 0.610685 0.583896 0.462322 0.039 Uiso 1 1 calc R U . . .
C20 C 0.63577(17) 0.53834(13) 0.56341(15) 0.0255(6) Uani 1 1 d . . . . .
C21 C 0.72057(17) 0.51570(14) 0.56909(15) 0.0258(6) Uani 1 1 d . . . . .
H21A H 0.727486 0.517955 0.519339 0.031 Uiso 1 1 calc R U . . .
H21B H 0.727611 0.469553 0.585771 0.031 Uiso 1 1 calc R U . . .
C22 C 0.78689(17) 0.55804(14) 0.62434(15) 0.0255(6) Uani 1 1 d . . . . .
H22A H 0.776172 0.604784 0.611100 0.031 Uiso 1 1 calc R U . . .
H22B H 0.784476 0.551690 0.675308 0.031 Uiso 1 1 calc R U . . .
C23 C 0.87024(17) 0.53990(14) 0.62257(14) 0.0250(6) Uani 1 1 d . . . . .
C24 C 0.91601(18) 0.58436(15) 0.59584(16) 0.0313(7) Uani 1 1 d . . . . .
H24 H 0.896003 0.627546 0.582921 0.038 Uiso 1 1 calc R U . . .
C25 C 0.98982(19) 0.56566(16) 0.58824(17) 0.0362(7) Uani 1 1 d . . . . .
H25 H 1.021568 0.595676 0.570653 0.043 Uiso 1 1 calc R U . . .
C26 C 1.01717(18) 0.50184(16) 0.60683(16) 0.0329(7) Uani 1 1 d . . . . .
H26 H 1.067393 0.486978 0.601416 0.039 Uiso 1 1 calc R U . . .
C27 C 0.96928(17) 0.46091(14) 0.63329(15) 0.0263(6) Uani 1 1 d . . . . .
C28 C 0.99737(17) 0.39164(14) 0.65286(15) 0.0267(6) Uani 1 1 d . . . . .
H28 H 1.047224 0.384779 0.637399 0.032 Uiso 1 1 calc R U . . .
C29 C 1.09400(19) 0.35396(19) 0.77628(17) 0.0435(9) Uani 1 1 d . . . . .
H29 H 1.141905 0.346907 0.762572 0.052 Uiso 1 1 calc R U . . .
C30 C 1.08580(19) 0.34096(19) 0.84368(17) 0.0425(9) Uani 1 1 d . . . . .
H30 H 1.126165 0.322692 0.886033 0.051 Uiso 1 1 calc R U . . .
C31 C 1.00512(17) 0.36016(14) 0.83780(15) 0.0272(6) Uani 1 1 d . . . . .
C32 C 0.96594(17) 0.35986(15) 0.89876(16) 0.0301(7) Uani 1 1 d . . . . .
C33 C 0.9647(2) 0.43059(17) 0.92563(17) 0.0401(8) Uani 1 1 d . . . . .
H33A H 0.944060 0.431257 0.968062 0.060 Uiso 1 1 calc R U . . .
H33B H 0.928653 0.457118 0.885024 0.060 Uiso 1 1 calc R U . . .
H33C H 1.020769 0.448544 0.940943 0.060 Uiso 1 1 calc R U . . .
C34 C 1.0182(2) 0.31833(17) 0.96442(18) 0.0403(8) Uani 1 1 d . . . . .
H34A H 0.992378 0.317759 1.003523 0.060 Uiso 1 1 calc R U . . .
H34B H 1.073630 0.337120 0.984341 0.060 Uiso 1 1 calc R U . . .
H34C H 1.021981 0.273549 0.947394 0.060 Uiso 1 1 calc R U . . .
C35 C 0.87814(19) 0.33190(19) 0.86919(18) 0.0434(9) Uani 1 1 d . . . . .
H35A H 0.853454 0.332300 0.909063 0.065 Uiso 1 1 calc R U . . .
H35B H 0.880230 0.286866 0.852188 0.065 Uiso 1 1 calc R U . . .
H35C H 0.844711 0.358680 0.827438 0.065 Uiso 1 1 calc R U . . .
C36 C 0.94595(19) 0.29741(16) 0.56686(17) 0.0355(7) Uani 1 1 d . . . . .
H36 H 0.991944 0.292552 0.549824 0.043 Uiso 1 1 calc R U . . .
C37 C 0.87797(19) 0.25877(16) 0.54884(18) 0.0371(8) Uani 1 1 d . . . . .
H37 H 0.867011 0.222034 0.516430 0.044 Uiso 1 1 calc R U . . .
C38 C 0.82727(18) 0.28337(14) 0.58707(15) 0.0272(6) Uani 1 1 d . . . . .
C39 C 0.74694(18) 0.25437(14) 0.58848(16) 0.0287(6) Uani 1 1 d . . . . .
C40 C 0.7557(2) 0.23589(16) 0.66881(17) 0.0365(7) Uani 1 1 d . . . . .
H40A H 0.706567 0.211767 0.669584 0.055 Uiso 1 1 calc R U . . .
H40B H 0.761394 0.275698 0.698858 0.055 Uiso 1 1 calc R U . . .
H40C H 0.804604 0.208382 0.689462 0.055 Uiso 1 1 calc R U . . .
C41 C 0.67615(18) 0.30280(15) 0.55526(16) 0.0314(7) Uani 1 1 d . . . . .
H41A H 0.623805 0.282404 0.553421 0.047 Uiso 1 1 calc R U . . .
H41B H 0.674255 0.314795 0.504731 0.047 Uiso 1 1 calc R U . . .
H41C H 0.685160 0.342125 0.586419 0.047 Uiso 1 1 calc R U . . .
C42 C 0.7283(2) 0.19195(16) 0.5401(2) 0.0450(9) Uani 1 1 d . . . . .
H42A H 0.675736 0.173249 0.540277 0.067 Uiso 1 1 calc R U . . .
H42B H 0.772509 0.159994 0.560404 0.067 Uiso 1 1 calc R U . . .
H42C H 0.724765 0.202989 0.488893 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 F6 1.8639(19) . ?
Sb1 F1 1.8649(19) . ?
Sb1 F4 1.8691(19) . ?
Sb1 F5 1.8702(17) . ?
Sb1 F3 1.8855(18) . ?
Sb1 F2 1.8888(18) . ?
Cu1 O1 1.930(2) . ?
Cu1 O2 1.9365(19) . ?
Cu1 N6 1.993(2) . ?
Cu1 N8 2.124(2) . ?
Cu1 N10 2.200(2) . ?
O1 O2 1.480(3) . ?
O1 Cu2 1.918(2) . ?
N1 C5 1.343(3) . ?
N1 N2 1.367(3) . ?
N1 Cu2 1.999(2) . ?
C1 C4 1.546(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Sb2 F11 1.8549(19) . ?
Sb2 F7 1.8624(18) . ?
Sb2 F10 1.865(2) . ?
Sb2 F9 1.8745(19) . ?
Sb2 F8 1.8771(18) . ?
Sb2 F12 1.882(2) . ?
Cu2 O2 1.939(2) . ?
Cu2 N3 2.035(2) . ?
Cu2 N5 2.302(2) . ?
N2 C7 1.334(4) . ?
N2 C8 1.450(3) . ?
C2 C4 1.539(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C11 1.350(4) . ?
N3 N4 1.371(3) . ?
C3 C4 1.527(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C9 1.346(4) . ?
N4 C8 1.449(4) . ?
C4 C5 1.514(4) . ?
N5 C20 1.347(4) . ?
N5 C16 1.349(4) . ?
C5 C6 1.403(4) . ?
N6 C38 1.338(4) . ?
N6 N7 1.362(3) . ?
C6 C7 1.365(5) . ?
C6 H6 0.9500 . ?
N7 C36 1.338(4) . ?
N7 C28 1.457(4) . ?
C7 H7 0.9500 . ?
N8 C31 1.341(4) . ?
N8 N9 1.360(3) . ?
C8 C16 1.508(4) . ?
C8 H8 1.0000 . ?
N9 C29 1.347(4) . ?
N9 C28 1.454(4) . ?
C9 C10 1.359(4) . ?
C9 H9 0.9500 . ?
N10 C27 1.336(4) . ?
N10 C23 1.353(4) . ?
C10 C11 1.397(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.513(4) . ?
C12 C15 1.521(4) . ?
C12 C13 1.524(4) . ?
C12 C14 1.534(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.384(4) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.496(4) . ?
C21 C22 1.538(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.488(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.400(4) . ?
C24 C25 1.374(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.503(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.357(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.407(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.515(4) . ?
C32 C34 1.533(4) . ?
C32 C33 1.536(5) . ?
C32 C35 1.536(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.357(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.508(4) . ?
C39 C40 1.530(4) . ?
C39 C41 1.534(4) . ?
C39 C42 1.544(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
F6 Sb1 F1 91.00(10) . . ?
F6 Sb1 F4 90.65(10) . . ?
F1 Sb1 F4 177.70(9) . . ?
F6 Sb1 F5 91.18(8) . . ?
F1 Sb1 F5 91.02(8) . . ?
F4 Sb1 F5 90.55(8) . . ?
F6 Sb1 F3 178.89(9) . . ?
F1 Sb1 F3 89.48(10) . . ?
F4 Sb1 F3 88.85(9) . . ?
F5 Sb1 F3 89.81(8) . . ?
F6 Sb1 F2 91.78(9) . . ?
F1 Sb1 F2 89.06(9) . . ?
F4 Sb1 F2 89.28(9) . . ?
F5 Sb1 F2 177.03(8) . . ?
F3 Sb1 F2 87.23(8) . . ?
O1 Cu1 O2 45.02(8) . . ?
O1 Cu1 N6 111.28(9) . . ?
O2 Cu1 N6 156.25(9) . . ?
O1 Cu1 N8 140.67(9) . . ?
O2 Cu1 N8 111.43(8) . . ?
N6 Cu1 N8 88.53(9) . . ?
O1 Cu1 N10 123.39(9) . . ?
O2 Cu1 N10 102.79(9) . . ?
N6 Cu1 N10 89.93(9) . . ?
N8 Cu1 N10 88.71(9) . . ?
O2 O1 Cu2 68.17(11) . . ?
O2 O1 Cu1 67.72(11) . . ?
Cu2 O1 Cu1 134.66(11) . . ?
C5 N1 N2 105.8(2) . . ?
C5 N1 Cu2 140.26(19) . . ?
N2 N1 Cu2 113.85(16) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F11 Sb2 F7 90.77(10) . . ?
F11 Sb2 F10 91.76(11) . . ?
F7 Sb2 F10 177.45(10) . . ?
F11 Sb2 F9 91.02(10) . . ?
F7 Sb2 F9 90.74(9) . . ?
F10 Sb2 F9 89.54(10) . . ?
F11 Sb2 F8 179.62(10) . . ?
F7 Sb2 F8 89.51(9) . . ?
F10 Sb2 F8 87.96(10) . . ?
F9 Sb2 F8 89.24(9) . . ?
F11 Sb2 F12 90.46(10) . . ?
F7 Sb2 F12 89.08(9) . . ?
F10 Sb2 F12 90.58(10) . . ?
F9 Sb2 F12 178.51(9) . . ?
F8 Sb2 F12 89.29(9) . . ?
O1 Cu2 O2 45.13(8) . . ?
O1 Cu2 N1 158.50(9) . . ?
O2 Cu2 N1 113.44(9) . . ?
O1 Cu2 N3 111.18(9) . . ?
O2 Cu2 N3 150.34(9) . . ?
N1 Cu2 N3 88.17(9) . . ?
O1 Cu2 N5 100.87(9) . . ?
O2 Cu2 N5 109.09(9) . . ?
N1 Cu2 N5 87.56(9) . . ?
N3 Cu2 N5 91.12(9) . . ?
O1 O2 Cu1 67.27(11) . . ?
O1 O2 Cu2 66.70(11) . . ?
Cu1 O2 Cu2 132.79(10) . . ?
C7 N2 N1 111.3(2) . . ?
C7 N2 C8 127.0(2) . . ?
N1 N2 C8 121.4(2) . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 N3 N4 105.0(2) . . ?
C11 N3 Cu2 139.69(19) . . ?
N4 N3 Cu2 113.77(17) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 N4 N3 111.2(2) . . ?
C9 N4 C8 126.4(2) . . ?
N3 N4 C8 120.4(2) . . ?
C5 C4 C3 109.2(2) . . ?
C5 C4 C2 109.0(2) . . ?
C3 C4 C2 111.7(3) . . ?
C5 C4 C1 108.7(2) . . ?
C3 C4 C1 108.7(2) . . ?
C2 C4 C1 109.6(2) . . ?
C20 N5 C16 117.4(2) . . ?
C20 N5 Cu2 131.06(19) . . ?
C16 N5 Cu2 111.51(18) . . ?
N1 C5 C6 109.2(3) . . ?
N1 C5 C4 123.0(3) . . ?
C6 C5 C4 127.8(3) . . ?
C38 N6 N7 105.9(2) . . ?
C38 N6 Cu1 141.0(2) . . ?
N7 N6 Cu1 113.07(17) . . ?
C7 C6 C5 106.4(3) . . ?
C7 C6 H6 126.8 . . ?
C5 C6 H6 126.8 . . ?
C36 N7 N6 111.1(2) . . ?
C36 N7 C28 126.2(2) . . ?
N6 N7 C28 122.3(2) . . ?
N2 C7 C6 107.4(3) . . ?
N2 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C31 N8 N9 105.0(2) . . ?
C31 N8 Cu1 141.2(2) . . ?
N9 N8 Cu1 112.08(16) . . ?
N4 C8 N2 109.5(2) . . ?
N4 C8 C16 114.6(2) . . ?
N2 C8 C16 112.1(2) . . ?
N4 C8 H8 106.7 . . ?
N2 C8 H8 106.7 . . ?
C16 C8 H8 106.7 . . ?
C29 N9 N8 111.7(2) . . ?
C29 N9 C28 127.2(3) . . ?
N8 N9 C28 120.6(2) . . ?
N4 C9 C10 107.5(3) . . ?
N4 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
C27 N10 C23 117.9(2) . . ?
C27 N10 Cu1 113.79(19) . . ?
C23 N10 Cu1 128.12(19) . . ?
C9 C10 C11 106.4(3) . . ?
C9 C10 H10 126.8 . . ?
C11 C10 H10 126.8 . . ?
N3 C11 C10 109.9(3) . . ?
N3 C11 C12 123.8(3) . . ?
C10 C11 C12 126.3(3) . . ?
C11 C12 C15 111.3(2) . . ?
C11 C12 C13 109.4(3) . . ?
C15 C12 C13 109.0(3) . . ?
C11 C12 C14 107.1(2) . . ?
C15 C12 C14 110.9(3) . . ?
C13 C12 C14 109.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 123.4(3) . . ?
N5 C16 C8 117.0(2) . . ?
C17 C16 C8 119.5(3) . . ?
C16 C17 C18 118.4(3) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
N5 C20 C19 122.1(3) . . ?
N5 C20 C21 117.9(2) . . ?
C19 C20 C21 120.0(3) . . ?
C20 C21 C22 111.1(2) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 110.3(2) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N10 C23 C24 121.0(3) . . ?
N10 C23 C22 118.7(2) . . ?
C24 C23 C22 120.2(3) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 118.7(3) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 118.1(3) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
N10 C27 C26 124.2(3) . . ?
N10 C27 C28 117.0(3) . . ?
C26 C27 C28 118.8(3) . . ?
N9 C28 N7 109.2(2) . . ?
N9 C28 C27 112.9(2) . . ?
N7 C28 C27 112.8(2) . . ?
N9 C28 H28 107.2 . . ?
N7 C28 H28 107.2 . . ?
C27 C28 H28 107.2 . . ?
N9 C29 C30 107.4(3) . . ?
N9 C29 H29 126.3 . . ?
C30 C29 H29 126.3 . . ?
C29 C30 C31 105.8(3) . . ?
C29 C30 H30 127.1 . . ?
C31 C30 H30 127.1 . . ?
N8 C31 C30 110.2(3) . . ?
N8 C31 C32 122.3(2) . . ?
C30 C31 C32 127.4(3) . . ?
C31 C32 C34 109.6(3) . . ?
C31 C32 C33 107.9(2) . . ?
C34 C32 C33 108.6(3) . . ?
C31 C32 C35 110.4(2) . . ?
C34 C32 C35 109.6(3) . . ?
C33 C32 C35 110.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N7 C36 C37 107.1(3) . . ?
N7 C36 H36 126.4 . . ?
C37 C36 H36 126.4 . . ?
C36 C37 C38 106.8(3) . . ?
C36 C37 H37 126.6 . . ?
C38 C37 H37 126.6 . . ?
N6 C38 C37 109.1(3) . . ?
N6 C38 C39 124.3(3) . . ?
C37 C38 C39 126.5(3) . . ?
C38 C39 C40 108.7(2) . . ?
C38 C39 C41 110.1(2) . . ?
C40 C39 C41 112.1(2) . . ?
C38 C39 C42 109.2(2) . . ?
C40 C39 C42 108.8(3) . . ?
C41 C39 C42 107.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Cu2 O1 O2 Cu1 -169.23(10) . . . . ?
Cu1 O1 O2 Cu2 169.23(10) . . . . ?
C5 N1 N2 C7 -0.1(3) . . . . ?
Cu2 N1 N2 C7 176.6(2) . . . . ?
C5 N1 N2 C8 -174.3(2) . . . . ?
Cu2 N1 N2 C8 2.4(3) . . . . ?
C11 N3 N4 C9 0.5(3) . . . . ?
Cu2 N3 N4 C9 -168.13(19) . . . . ?
C11 N3 N4 C8 165.4(2) . . . . ?
Cu2 N3 N4 C8 -3.2(3) . . . . ?
N2 N1 C5 C6 -1.4(3) . . . . ?
Cu2 N1 C5 C6 -176.6(2) . . . . ?
N2 N1 C5 C4 177.1(3) . . . . ?
Cu2 N1 C5 C4 1.8(5) . . . . ?
C3 C4 C5 N1 -53.2(4) . . . . ?
C2 C4 C5 N1 69.0(4) . . . . ?
C1 C4 C5 N1 -171.7(3) . . . . ?
C3 C4 C5 C6 124.9(3) . . . . ?
C2 C4 C5 C6 -112.8(4) . . . . ?
C1 C4 C5 C6 6.5(4) . . . . ?
N1 C5 C6 C7 2.3(4) . . . . ?
C4 C5 C6 C7 -176.0(3) . . . . ?
C38 N6 N7 C36 0.4(3) . . . . ?
Cu1 N6 N7 C36 179.3(2) . . . . ?
C38 N6 N7 C28 -172.8(2) . . . . ?
Cu1 N6 N7 C28 6.1(3) . . . . ?
N1 N2 C7 C6 1.6(4) . . . . ?
C8 N2 C7 C6 175.4(3) . . . . ?
C5 C6 C7 N2 -2.3(4) . . . . ?
C9 N4 C8 N2 104.7(3) . . . . ?
N3 N4 C8 N2 -57.7(3) . . . . ?
C9 N4 C8 C16 -128.2(3) . . . . ?
N3 N4 C8 C16 69.3(3) . . . . ?
C7 N2 C8 N4 -114.1(3) . . . . ?
N1 N2 C8 N4 59.1(3) . . . . ?
C7 N2 C8 C16 117.5(3) . . . . ?
N1 N2 C8 C16 -69.3(3) . . . . ?
C31 N8 N9 C29 0.2(3) . . . . ?
Cu1 N8 N9 C29 -168.2(2) . . . . ?
C31 N8 N9 C28 172.3(2) . . . . ?
Cu1 N8 N9 C28 3.9(3) . . . . ?
N3 N4 C9 C10 -1.2(3) . . . . ?
C8 N4 C9 C10 -165.0(3) . . . . ?
N4 C9 C10 C11 1.3(4) . . . . ?
N4 N3 C11 C10 0.4(3) . . . . ?
Cu2 N3 C11 C10 164.2(2) . . . . ?
N4 N3 C11 C12 177.8(2) . . . . ?
Cu2 N3 C11 C12 -18.4(5) . . . . ?
C9 C10 C11 N3 -1.1(3) . . . . ?
C9 C10 C11 C12 -178.4(3) . . . . ?
N3 C11 C12 C15 36.0(4) . . . . ?
C10 C11 C12 C15 -147.0(3) . . . . ?
N3 C11 C12 C13 156.5(3) . . . . ?
C10 C11 C12 C13 -26.5(4) . . . . ?
N3 C11 C12 C14 -85.4(3) . . . . ?
C10 C11 C12 C14 91.6(4) . . . . ?
C20 N5 C16 C17 1.2(4) . . . . ?
Cu2 N5 C16 C17 -177.2(2) . . . . ?
C20 N5 C16 C8 -177.1(2) . . . . ?
Cu2 N5 C16 C8 4.5(3) . . . . ?
N4 C8 C16 N5 -66.4(3) . . . . ?
N2 C8 C16 N5 59.3(3) . . . . ?
N4 C8 C16 C17 115.3(3) . . . . ?
N2 C8 C16 C17 -119.1(3) . . . . ?
N5 C16 C17 C18 -0.3(5) . . . . ?
C8 C16 C17 C18 177.9(3) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C16 N5 C20 C19 -0.9(4) . . . . ?
Cu2 N5 C20 C19 177.2(2) . . . . ?
C16 N5 C20 C21 176.6(2) . . . . ?
Cu2 N5 C20 C21 -5.4(4) . . . . ?
C18 C19 C20 N5 -0.3(5) . . . . ?
C18 C19 C20 C21 -177.7(3) . . . . ?
N5 C20 C21 C22 -74.3(3) . . . . ?
C19 C20 C21 C22 103.2(3) . . . . ?
C20 C21 C22 C23 -173.4(2) . . . . ?
C27 N10 C23 C24 -1.8(4) . . . . ?
Cu1 N10 C23 C24 173.29(19) . . . . ?
C27 N10 C23 C22 173.5(2) . . . . ?
Cu1 N10 C23 C22 -11.4(3) . . . . ?
C21 C22 C23 N10 -62.0(3) . . . . ?
C21 C22 C23 C24 113.4(3) . . . . ?
N10 C23 C24 C25 0.8(4) . . . . ?
C22 C23 C24 C25 -174.4(3) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C23 N10 C27 C26 1.3(4) . . . . ?
Cu1 N10 C27 C26 -174.5(2) . . . . ?
C23 N10 C27 C28 -177.9(2) . . . . ?
Cu1 N10 C27 C28 6.4(3) . . . . ?
C25 C26 C27 N10 0.2(4) . . . . ?
C25 C26 C27 C28 179.3(3) . . . . ?
C29 N9 C28 N7 108.0(3) . . . . ?
N8 N9 C28 N7 -62.8(3) . . . . ?
C29 N9 C28 C27 -125.7(3) . . . . ?
N8 N9 C28 C27 63.5(3) . . . . ?
C36 N7 C28 N9 -113.5(3) . . . . ?
N6 N7 C28 N9 58.6(3) . . . . ?
C36 N7 C28 C27 120.1(3) . . . . ?
N6 N7 C28 C27 -67.7(3) . . . . ?
N10 C27 C28 N9 -69.0(3) . . . . ?
C26 C27 C28 N9 111.7(3) . . . . ?
N10 C27 C28 N7 55.4(3) . . . . ?
C26 C27 C28 N7 -123.8(3) . . . . ?
N8 N9 C29 C30 0.4(4) . . . . ?
C28 N9 C29 C30 -171.1(3) . . . . ?
N9 C29 C30 C31 -0.8(4) . . . . ?
N9 N8 C31 C30 -0.7(3) . . . . ?
Cu1 N8 C31 C30 162.0(3) . . . . ?
N9 N8 C31 C32 176.5(3) . . . . ?
Cu1 N8 C31 C32 -20.8(5) . . . . ?
C29 C30 C31 N8 0.9(4) . . . . ?
C29 C30 C31 C32 -176.1(3) . . . . ?
N8 C31 C32 C34 168.1(3) . . . . ?
C30 C31 C32 C34 -15.2(4) . . . . ?
N8 C31 C32 C33 -73.8(3) . . . . ?
C30 C31 C32 C33 102.9(4) . . . . ?
N8 C31 C32 C35 47.4(4) . . . . ?
C30 C31 C32 C35 -136.0(3) . . . . ?
N6 N7 C36 C37 0.2(4) . . . . ?
C28 N7 C36 C37 173.1(3) . . . . ?
N7 C36 C37 C38 -0.7(4) . . . . ?
N7 N6 C38 C37 -0.8(3) . . . . ?
Cu1 N6 C38 C37 -179.3(2) . . . . ?
N7 N6 C38 C39 176.3(2) . . . . ?
Cu1 N6 C38 C39 -2.2(5) . . . . ?
C36 C37 C38 N6 1.0(4) . . . . ?
C36 C37 C38 C39 -176.1(3) . . . . ?
N6 C38 C39 C40 -58.2(4) . . . . ?
C37 C38 C39 C40 118.5(3) . . . . ?
N6 C38 C39 C41 65.0(4) . . . . ?
C37 C38 C39 C41 -118.3(3) . . . . ?
N6 C38 C39 C42 -176.8(3) . . . . ?
C37 C38 C39 C42 -0.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 F3 1.00 2.32 3.175(3) 142.5 . yes
C9 H9 F4 0.95 2.55 3.500(4) 176.0 . yes
C17 H17 F3 0.95 2.37 3.151(4) 138.8 . yes
C19 H19 F7 0.95 2.40 3.216(4) 143.3 . yes
C21 H21B O1 0.99 2.43 3.253(4) 139.9 . yes
C22 H22B O2 0.99 2.40 3.140(4) 131.1 . yes
C28 H28 F8 1.00 2.21 3.152(3) 156.4 3_766 yes
C29 H29 F9 0.95 2.51 3.419(4) 161.0 3_766 yes
C36 H36 F8 0.95 2.45 3.194(4) 134.9 3_766 yes

_refine_diff_density_max         0.886
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.075





####################################################################### 
# 
# 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_C5
_database_code_depnum_ccdc_archive 'CCDC 2220010'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H62 Cu2 N12, 2(C F3 O3 S)'
_chemical_formula_sum            'C48 H62 Cu2 F6 N12 O6 S2'
_chemical_formula_weight         1208.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.994(3)
_cell_length_b                   13.812(3)
_cell_length_c                   15.483(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.81(3)
_cell_angle_gamma                90
_cell_volume                     2815.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41455
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      33.61

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.1460
_exptl_absorpt_correction_T_max  0.7627

_exptl_absorpt_special_details   ?
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1196 frames, detector distance = 60 mm
;

_diffrn_reflns_number            24386
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5512
_reflns_number_gt                4627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²+0.4325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5512
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1557
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.77369(3) 0.41485(2) 0.34330(2) 0.03894(15) Uani 1 1 d . . . . .
C1 C 0.8132(2) 0.21015(19) 0.30757(19) 0.0371(6) Uani 1 1 d . . . . .
H1 H 0.826809 0.141379 0.295236 0.045 Uiso 1 1 calc R U . . .
S1 S 0.81720(6) 0.57012(5) 0.75693(5) 0.0424(2) Uani 1 1 d . . . . .
F1 F 0.93580(14) 0.71624(13) 0.75463(13) 0.0557(5) Uani 1 1 d . . . . .
O1 O 0.75949(18) 0.50471(16) 0.68561(17) 0.0566(6) Uani 1 1 d . . . . .
N1 N 0.80860(17) 0.26527(16) 0.22727(15) 0.0373(5) Uani 1 1 d . . . . .
F2 F 0.82376(17) 0.68301(14) 0.62358(13) 0.0682(6) Uani 1 1 d . . . . .
C2 C 0.8178(2) 0.2323(2) 0.1480(2) 0.0422(6) Uani 1 1 d . . . . .
H2 H 0.830233 0.167370 0.134512 0.051 Uiso 1 1 calc R U . . .
O2 O 0.89688(18) 0.52409(15) 0.83105(15) 0.0568(6) Uani 1 1 d . . . . .
N2 N 0.79008(17) 0.36275(15) 0.22353(15) 0.0381(5) Uani 1 1 d . . . . .
O3 O 0.75925(16) 0.64015(17) 0.78590(15) 0.0541(5) Uani 1 1 d . . . . .
F3 F 0.95489(18) 0.59247(15) 0.67949(18) 0.0734(7) Uani 1 1 d . . . . .
C3 C 0.8058(2) 0.3101(2) 0.0915(2) 0.0469(7) Uani 1 1 d . . . . .
H3 H 0.808653 0.310222 0.031126 0.056 Uiso 1 1 calc R U . . .
N3 N 0.71555(16) 0.21166(15) 0.32187(16) 0.0367(5) Uani 1 1 d . . . . .
N4 N 0.68253(17) 0.29450(16) 0.35106(16) 0.0386(5) Uani 1 1 d . . . . .
C4 C 0.7882(2) 0.3903(2) 0.13977(19) 0.0397(6) Uani 1 1 d . . . . .
N5 N 0.89938(16) 0.33474(15) 0.42140(15) 0.0359(5) Uani 1 1 d . . . . .
C5 C 0.7681(2) 0.4945(2) 0.1099(2) 0.0461(7) Uani 1 1 d . . . . .
N6 N 0.73394(18) 0.54055(17) 0.36493(17) 0.0425(5) Uani 1 1 d . . . . .
C6 C 0.6598(3) 0.5204(2) 0.1032(3) 0.0603(9) Uani 1 1 d . . . . .
H6A H 0.646428 0.588457 0.085334 0.090 Uiso 1 1 calc R U . . .
H6B H 0.651623 0.510164 0.162988 0.090 Uiso 1 1 calc R U . . .
H6C H 0.611736 0.479171 0.057135 0.090 Uiso 1 1 calc R U . . .
C9 C 0.6481(2) 0.1389(2) 0.3093(2) 0.0423(6) Uani 1 1 d . . . . .
H9 H 0.654407 0.075340 0.288488 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7801(3) 0.5076(2) 0.0156(2) 0.0613(9) Uani 1 1 d . . . . .
H8A H 0.766507 0.575151 -0.003959 0.092 Uiso 1 1 calc R U . . .
H8B H 0.731946 0.465298 -0.029260 0.092 Uiso 1 1 calc R U . . .
H8C H 0.849557 0.490567 0.019899 0.092 Uiso 1 1 calc R U . . .
C7 C 0.8448(3) 0.5603(2) 0.1795(2) 0.0536(8) Uani 1 1 d . . . . .
H7A H 0.831842 0.627877 0.159820 0.080 Uiso 1 1 calc R U . . .
H7B H 0.913874 0.542401 0.183145 0.080 Uiso 1 1 calc R U . . .
H7C H 0.837817 0.552487 0.239972 0.080 Uiso 1 1 calc R U . . .
C10 C 0.5681(2) 0.1747(2) 0.3326(2) 0.0454(7) Uani 1 1 d . . . . .
H10 H 0.508605 0.140820 0.331426 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5927(2) 0.27154(19) 0.3583(2) 0.0393(6) Uani 1 1 d . . . . .
C12 C 0.5328(2) 0.3460(2) 0.3906(2) 0.0426(6) Uani 1 1 d . . . . .
C13 C 0.4938(2) 0.4252(2) 0.3168(2) 0.0447(7) Uani 1 1 d . . . . .
H13A H 0.456667 0.474282 0.338510 0.067 Uiso 1 1 calc R U . . .
H13B H 0.448296 0.396051 0.260038 0.067 Uiso 1 1 calc R U . . .
H13C H 0.551441 0.455479 0.305031 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6017(2) 0.3917(2) 0.4811(2) 0.0492(7) Uani 1 1 d . . . . .
H14A H 0.563481 0.441072 0.501151 0.074 Uiso 1 1 calc R U . . .
H14B H 0.660720 0.421593 0.471400 0.074 Uiso 1 1 calc R U . . .
H14C H 0.624591 0.341359 0.528281 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4417(2) 0.2976(2) 0.4066(2) 0.0501(7) Uani 1 1 d . . . . .
H15A H 0.403368 0.346187 0.427457 0.075 Uiso 1 1 calc R U . . .
H15B H 0.465837 0.247091 0.453446 0.075 Uiso 1 1 calc R U . . .
H15C H 0.397720 0.268552 0.349152 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8994(2) 0.24173(19) 0.39384(19) 0.0365(6) Uani 1 1 d . . . . .
C17 C 0.9718(2) 0.17484(19) 0.43987(19) 0.0382(6) Uani 1 1 d . . . . .
H17 H 0.969910 0.110560 0.417504 0.046 Uiso 1 1 calc R U . . .
C18 C 1.0483(2) 0.2040(2) 0.5204(2) 0.0422(6) Uani 1 1 d . . . . .
H18 H 1.099095 0.159769 0.554426 0.051 Uiso 1 1 calc R U . . .
C19 C 1.0482(2) 0.29818(19) 0.54900(19) 0.0398(6) Uani 1 1 d . . . . .
H19 H 1.099100 0.319351 0.603793 0.048 Uiso 1 1 calc R U . . .
C20 C 0.9742(2) 0.36266(19) 0.49821(19) 0.0371(6) Uani 1 1 d . . . . .
C21 C 0.9761(2) 0.46721(19) 0.52743(19) 0.0394(6) Uani 1 1 d . . . . .
H21A H 1.015525 0.472774 0.593713 0.047 Uiso 1 1 calc R U . . .
H21B H 0.905852 0.489155 0.517802 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7040(2) 0.6144(2) 0.3777(2) 0.0418(6) Uani 1 1 d . . . . .
C32 C 0.6654(2) 0.7083(2) 0.3941(2) 0.0502(7) Uani 1 1 d . . . . .
H32A H 0.687876 0.758564 0.360580 0.075 Uiso 1 1 calc R U . . .
H32B H 0.691491 0.722783 0.459945 0.075 Uiso 1 1 calc R U . . .
H32C H 0.591052 0.706576 0.372801 0.075 Uiso 1 1 calc R U . . .
C41 C 0.8869(2) 0.6437(2) 0.7015(2) 0.0464(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
Cu1 N6 1.887(2) . ?
Cu1 N2 2.073(2) . ?
Cu1 N5 2.083(2) . ?
Cu1 N4 2.123(2) . ?
C1 N1 1.441(3) . ?
C1 N3 1.456(3) . ?
C1 C16 1.529(4) . ?
C1 H1 1.0000 . ?
S1 O3 1.429(2) . ?
S1 O1 1.443(2) . ?
S1 O2 1.448(2) . ?
S1 C41 1.813(3) . ?
F1 C41 1.329(3) . ?
N1 C2 1.356(4) . ?
N1 N2 1.369(3) . ?
F2 C41 1.344(4) . ?
C2 C3 1.360(4) . ?
C2 H2 0.9500 . ?
N2 C4 1.343(3) . ?
F3 C41 1.320(4) . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
N3 C9 1.347(3) . ?
N3 N4 1.367(3) . ?
N4 C11 1.337(3) . ?
C4 C5 1.509(4) . ?
N5 C20 1.347(3) . ?
N5 C16 1.354(3) . ?
C5 C6 1.526(5) . ?
C5 C7 1.535(4) . ?
C5 C8 1.535(4) . ?
N6 C31 1.145(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C11 1.405(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.514(4) . ?
C12 C15 1.532(4) . ?
C12 C14 1.541(4) . ?
C12 C13 1.542(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.379(4) . ?
C17 C18 1.399(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.511(4) . ?
C21 C21 1.542(5) 3_766 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C31 C32 1.459(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
N6 Cu1 N2 127.34(10) . . ?
N6 Cu1 N5 128.85(10) . . ?
N2 Cu1 N5 90.42(9) . . ?
N6 Cu1 N4 119.42(10) . . ?
N2 Cu1 N4 91.70(9) . . ?
N5 Cu1 N4 87.52(9) . . ?
N1 C1 N3 110.7(2) . . ?
N1 C1 C16 113.2(2) . . ?
N3 C1 C16 111.5(2) . . ?
N1 C1 H1 107.0 . . ?
N3 C1 H1 107.0 . . ?
C16 C1 H1 107.0 . . ?
O3 S1 O1 115.72(14) . . ?
O3 S1 O2 114.51(14) . . ?
O1 S1 O2 114.36(14) . . ?
O3 S1 C41 102.85(14) . . ?
O1 S1 C41 103.88(14) . . ?
O2 S1 C41 103.20(15) . . ?
C2 N1 N2 111.5(2) . . ?
C2 N1 C1 127.9(2) . . ?
N2 N1 C1 120.6(2) . . ?
N1 C2 C3 106.7(2) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 H2 126.7 . . ?
C4 N2 N1 105.1(2) . . ?
C4 N2 Cu1 142.49(19) . . ?
N1 N2 Cu1 112.35(16) . . ?
C2 C3 C4 106.7(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C9 N3 N4 111.9(2) . . ?
C9 N3 C1 128.0(2) . . ?
N4 N3 C1 120.1(2) . . ?
C11 N4 N3 105.2(2) . . ?
C11 N4 Cu1 142.20(19) . . ?
N3 N4 Cu1 111.08(16) . . ?
N2 C4 C3 109.9(2) . . ?
N2 C4 C5 120.5(2) . . ?
C3 C4 C5 129.6(3) . . ?
C20 N5 C16 117.8(2) . . ?
C20 N5 Cu1 127.66(18) . . ?
C16 N5 Cu1 114.28(17) . . ?
C4 C5 C6 108.8(3) . . ?
C4 C5 C7 109.6(3) . . ?
C6 C5 C7 110.6(3) . . ?
C4 C5 C8 109.5(3) . . ?
C6 C5 C8 109.6(3) . . ?
C7 C5 C8 108.8(3) . . ?
C31 N6 Cu1 175.7(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C9 C10 106.7(2) . . ?
N3 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C10 C11 105.8(2) . . ?
C9 C10 H10 127.1 . . ?
C11 C10 H10 127.1 . . ?
N4 C11 C10 110.4(2) . . ?
N4 C11 C12 120.5(2) . . ?
C10 C11 C12 129.1(3) . . ?
C11 C12 C15 110.0(2) . . ?
C11 C12 C14 109.5(2) . . ?
C15 C12 C14 109.3(3) . . ?
C11 C12 C13 109.5(2) . . ?
C15 C12 C13 108.9(2) . . ?
C14 C12 C13 109.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 123.5(2) . . ?
N5 C16 C1 117.5(2) . . ?
C17 C16 C1 119.0(2) . . ?
C16 C17 C18 118.3(2) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N5 C20 C19 121.5(2) . . ?
N5 C20 C21 117.9(2) . . ?
C19 C20 C21 120.6(2) . . ?
C20 C21 C21 111.3(3) . 3_766 ?
C20 C21 H21A 109.4 . . ?
C21 C21 H21A 109.4 3_766 . ?
C20 C21 H21B 109.4 . . ?
C21 C21 H21B 109.4 3_766 . ?
H21A C21 H21B 108.0 . . ?
N6 C31 C32 179.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3 C41 F1 107.4(3) . . ?
F3 C41 F2 107.3(3) . . ?
F1 C41 F2 107.2(2) . . ?
F3 C41 S1 111.8(2) . . ?
F1 C41 S1 112.1(2) . . ?
F2 C41 S1 110.9(2) . . ?

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
N3 C1 N1 C2 -114.6(3) . . . . ?
C16 C1 N1 C2 119.4(3) . . . . ?
N3 C1 N1 N2 63.3(3) . . . . ?
C16 C1 N1 N2 -62.8(3) . . . . ?
N2 N1 C2 C3 0.5(3) . . . . ?
C1 N1 C2 C3 178.5(3) . . . . ?
C2 N1 N2 C4 -0.2(3) . . . . ?
C1 N1 N2 C4 -178.4(2) . . . . ?
C2 N1 N2 Cu1 179.21(18) . . . . ?
C1 N1 N2 Cu1 1.0(3) . . . . ?
N1 C2 C3 C4 -0.5(3) . . . . ?
N1 C1 N3 C9 108.0(3) . . . . ?
C16 C1 N3 C9 -125.0(3) . . . . ?
N1 C1 N3 N4 -71.6(3) . . . . ?
C16 C1 N3 N4 55.5(3) . . . . ?
C9 N3 N4 C11 1.1(3) . . . . ?
C1 N3 N4 C11 -179.3(2) . . . . ?
C9 N3 N4 Cu1 -167.99(18) . . . . ?
C1 N3 N4 Cu1 11.6(3) . . . . ?
N1 N2 C4 C3 -0.1(3) . . . . ?
Cu1 N2 C4 C3 -179.2(2) . . . . ?
N1 N2 C4 C5 179.2(2) . . . . ?
Cu1 N2 C4 C5 0.1(5) . . . . ?
C2 C3 C4 N2 0.4(3) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
N2 C4 C5 C6 -65.5(4) . . . . ?
C3 C4 C5 C6 113.6(4) . . . . ?
N2 C4 C5 C7 55.5(4) . . . . ?
C3 C4 C5 C7 -125.4(3) . . . . ?
N2 C4 C5 C8 174.7(3) . . . . ?
C3 C4 C5 C8 -6.1(5) . . . . ?
N4 N3 C9 C10 -1.0(3) . . . . ?
C1 N3 C9 C10 179.4(2) . . . . ?
N3 C9 C10 C11 0.5(3) . . . . ?
N3 N4 C11 C10 -0.8(3) . . . . ?
Cu1 N4 C11 C10 162.5(2) . . . . ?
N3 N4 C11 C12 179.2(2) . . . . ?
Cu1 N4 C11 C12 -17.5(5) . . . . ?
C9 C10 C11 N4 0.2(3) . . . . ?
C9 C10 C11 C12 -179.8(3) . . . . ?
N4 C11 C12 C15 -171.5(3) . . . . ?
C10 C11 C12 C15 8.5(4) . . . . ?
N4 C11 C12 C14 -51.5(4) . . . . ?
C10 C11 C12 C14 128.5(3) . . . . ?
N4 C11 C12 C13 68.9(3) . . . . ?
C10 C11 C12 C13 -111.1(3) . . . . ?
C20 N5 C16 C17 -0.4(4) . . . . ?
Cu1 N5 C16 C17 -175.4(2) . . . . ?
C20 N5 C16 C1 178.9(2) . . . . ?
Cu1 N5 C16 C1 3.8(3) . . . . ?
N1 C1 C16 N5 59.3(3) . . . . ?
N3 C1 C16 N5 -66.4(3) . . . . ?
N1 C1 C16 C17 -121.4(3) . . . . ?
N3 C1 C16 C17 112.9(3) . . . . ?
N5 C16 C17 C18 1.3(4) . . . . ?
C1 C16 C17 C18 -177.9(2) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C16 N5 C20 C19 -1.2(4) . . . . ?
Cu1 N5 C20 C19 173.18(19) . . . . ?
C16 N5 C20 C21 178.2(2) . . . . ?
Cu1 N5 C20 C21 -7.5(3) . . . . ?
C18 C19 C20 N5 1.7(4) . . . . ?
C18 C19 C20 C21 -177.7(3) . . . . ?
N5 C20 C21 C21 -80.5(3) . . . 3_766 ?
C19 C20 C21 C21 98.8(4) . . . 3_766 ?
O3 S1 C41 F3 172.3(2) . . . . ?
O1 S1 C41 F3 -66.7(3) . . . . ?
O2 S1 C41 F3 52.9(3) . . . . ?
O3 S1 C41 F1 51.7(2) . . . . ?
O1 S1 C41 F1 172.7(2) . . . . ?
O2 S1 C41 F1 -67.7(2) . . . . ?
O3 S1 C41 F2 -68.0(2) . . . . ?
O1 S1 C41 F2 53.0(2) . . . . ?
O2 S1 C41 F2 172.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O1 1.00 2.60 3.461(4) 144.3 4_565 yes
C1 H1 O2 1.00 2.47 3.418(4) 157.1 4_565 yes
C17 H17 O2 0.95 2.32 3.208(3) 156.0 4_565 yes
C21 H21A F3 0.99 2.45 3.016(3) 116.2 . yes
C32 H32A O3 0.98 2.25 3.225(4) 171.6 4_575 yes

_refine_diff_density_max         0.421
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 2220006'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 Cl2 Cu2 N10 [+ 1 C H4 O] '
_chemical_formula_sum            'C42 H56 Cl2 Cu2 N10'
_chemical_formula_weight         898.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.007(3)
_cell_length_b                   16.568(3)
_cell_length_c                   16.630(3)
_cell_angle_alpha                89.47(3)
_cell_angle_beta                 86.66(3)
_cell_angle_gamma                87.22(3)
_cell_volume                     4397.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50163
_cell_measurement_theta_min      3.78
_cell_measurement_theta_max      68.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.634
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_correction_T_min  0.3522
_exptl_absorpt_correction_T_max  0.7724
_exptl_absorpt_special_details   ?
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.5 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 3584 frames, detector distance = 60 mm
;

_diffrn_reflns_number            52150
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.783
_diffrn_reflns_theta_max         64.998
_diffrn_reflns_theta_full        64.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             14394
_reflns_number_gt                11832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+1.3493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14394
_refine_ls_number_parameters     1033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.99380(2) 0.29021(2) 0.05108(2) 0.02115(8) Uani 1 1 d . . . . .
Cu1B Cu 0.50294(2) -0.00795(2) 0.21258(2) 0.02384(9) Uani 1 1 d . . . . .
Cu1C Cu -0.02700(2) 0.79302(2) 0.44879(2) 0.02157(8) Uani 1 1 d . . . . .
Cl1 Cl 0.44664(4) 0.36422(3) 0.32497(3) 0.02520(12) Uani 1 1 d . . . . .
Cl1A Cl 0.97478(4) 0.28888(3) -0.07885(3) 0.02847(13) Uani 1 1 d . . . . .
Cl1B Cl 0.53141(4) -0.13642(3) 0.18102(3) 0.02660(13) Uani 1 1 d . . . . .
Cl1C Cl -0.04344(4) 0.79117(4) 0.58135(3) 0.02855(13) Uani 1 1 d . . . . .
N1 N 0.41252(12) 0.63250(11) 0.19630(11) 0.0202(4) Uani 1 1 d . . . . .
N1A N 1.08366(12) 0.24373(11) 0.19101(11) 0.0212(4) Uani 1 1 d . . . . .
N1B N 0.39864(13) 0.12129(12) 0.28943(12) 0.0255(4) Uani 1 1 d . . . . .
N1C N -0.08369(12) 0.74651(11) 0.29442(11) 0.0216(4) Uani 1 1 d . . . . .
C1 C 0.48829(14) 0.66008(13) 0.22929(13) 0.0203(5) Uani 1 1 d . . . . .
H1 H 0.495129 0.716667 0.209434 0.024 Uiso 1 1 calc R U . . .
C1A C 1.00785(14) 0.28236(13) 0.22831(13) 0.0202(5) Uani 1 1 d . . . . .
H1A H 1.013141 0.279021 0.287885 0.024 Uiso 1 1 calc R U . . .
C1B C 0.47240(15) 0.16336(14) 0.26273(14) 0.0258(5) Uani 1 1 d . . . . .
H1B H 0.461792 0.220889 0.279620 0.031 Uiso 1 1 calc R U . . .
N2 N 0.38655(12) 0.55627(11) 0.21093(11) 0.0208(4) Uani 1 1 d . . . . .
N2A N 1.09766(12) 0.24320(11) 0.10942(11) 0.0213(4) Uani 1 1 d . . . . .
N2B N 0.38908(12) 0.04314(11) 0.26892(11) 0.0223(4) Uani 1 1 d . . . . .
N2C N -0.10607(12) 0.73351(11) 0.37400(11) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.36271(15) 0.67351(15) 0.14531(14) 0.0261(5) Uani 1 1 d . . . . .
H2 H 0.368871 0.727236 0.126230 0.031 Uiso 1 1 calc R U . . .
C2A C 1.14544(15) 0.20257(15) 0.22802(15) 0.0292(6) Uani 1 1 d . . . . .
H2A H 1.148769 0.194645 0.284419 0.035 Uiso 1 1 calc R U . . .
C2B C 0.33399(17) 0.15032(15) 0.33831(14) 0.0316(6) Uani 1 1 d . . . . .
H2B H 0.327600 0.203030 0.360522 0.038 Uiso 1 1 calc R U . . .
C2C C -0.13543(15) 0.71115(15) 0.24595(15) 0.0286(5) Uani 1 1 d . . . . .
H2C H -0.132178 0.712158 0.188730 0.034 Uiso 1 1 calc R U . . .
N3 N 0.56169(12) 0.61227(11) 0.19814(11) 0.0207(4) Uani 1 1 d . . . . .
N3A N 0.93409(12) 0.23863(11) 0.21089(11) 0.0202(4) Uani 1 1 d . . . . .
N3B N 0.54546(13) 0.13275(12) 0.30408(12) 0.0272(4) Uani 1 1 d . . . . .
N3C N 0.06554(12) 0.74810(11) 0.29991(11) 0.0211(4) Uani 1 1 d . . . . .
C3 C 0.30183(15) 0.62293(15) 0.12646(14) 0.0276(5) Uani 1 1 d . . . . .
H3 H 0.257339 0.634532 0.092106 0.033 Uiso 1 1 calc R U . . .
C3A C 1.20208(16) 0.17455(16) 0.16949(15) 0.0312(6) Uani 1 1 d . . . . .
H3A H 1.252676 0.143672 0.176829 0.037 Uiso 1 1 calc R U . . .
C3B C 0.27991(16) 0.09023(15) 0.34978(15) 0.0307(6) Uani 1 1 d . . . . .
H3B H 0.228451 0.092502 0.381346 0.037 Uiso 1 1 calc R U . . .
C3C C -0.19343(16) 0.67358(16) 0.29457(16) 0.0328(6) Uani 1 1 d . . . . .
H3C H -0.238564 0.643700 0.278076 0.039 Uiso 1 1 calc R U . . .
N4 N 0.57488(12) 0.53371(11) 0.22122(11) 0.0212(4) Uani 1 1 d . . . . .
N4A N 0.91651(11) 0.22261(11) 0.13369(11) 0.0205(4) Uani 1 1 d . . . . .
N4B N 0.57309(13) 0.05360(11) 0.29743(12) 0.0254(4) Uani 1 1 d . . . . .
N4C N 0.07610(11) 0.74144(11) 0.38019(11) 0.0208(4) Uani 1 1 d . . . . .
C4 C 0.31851(14) 0.54981(14) 0.16849(13) 0.0222(5) Uani 1 1 d . . . . .
C4A C 1.17058(14) 0.20053(13) 0.09587(14) 0.0224(5) Uani 1 1 d . . . . .
C4B C 0.31534(14) 0.02380(15) 0.30549(14) 0.0242(5) Uani 1 1 d . . . . .
C4C C -0.17282(15) 0.68809(14) 0.37399(15) 0.0254(5) Uani 1 1 d . . . . .
N5 N 0.47170(11) 0.59368(10) 0.36164(10) 0.0163(4) Uani 1 1 d . . . . .
N5A N 0.98533(11) 0.39053(11) 0.12903(10) 0.0170(4) Uani 1 1 d . . . . .
N5B N 0.50731(11) 0.09380(10) 0.13473(11) 0.0178(4) Uani 1 1 d . . . . .
N5C N -0.02602(11) 0.89561(11) 0.37239(11) 0.0185(4) Uani 1 1 d . . . . .
C5 C 0.27170(15) 0.47327(15) 0.16946(15) 0.0272(5) Uani 1 1 d . . . . .
C5A C 1.20686(15) 0.18588(14) 0.01078(15) 0.0262(5) Uani 1 1 d . . . . .
C5B C 0.28195(15) -0.05873(15) 0.29555(15) 0.0292(6) Uani 1 1 d . . . . .
C5C C -0.21181(16) 0.65544(15) 0.45250(16) 0.0316(6) Uani 1 1 d . . . . .
C6 C 0.23769(16) 0.45470(16) 0.25594(16) 0.0342(6) Uani 1 1 d . . . . .
H6A H 0.200154 0.499675 0.275517 0.051 Uiso 1 1 calc R U . . .
H6B H 0.284529 0.447547 0.291158 0.051 Uiso 1 1 calc R U . . .
H6C H 0.206763 0.405074 0.256129 0.051 Uiso 1 1 calc R U . . .
C6A C 1.21441(16) 0.26652(15) -0.03345(15) 0.0308(6) Uani 1 1 d . . . . .
H6AA H 1.235190 0.256845 -0.089290 0.046 Uiso 1 1 calc R U . . .
H6AB H 1.253593 0.299446 -0.006604 0.046 Uiso 1 1 calc R U . . .
H6AC H 1.159311 0.295078 -0.032846 0.046 Uiso 1 1 calc R U . . .
C6B C 0.19505(16) -0.06275(18) 0.33888(18) 0.0408(7) Uani 1 1 d . . . . .
H6BA H 0.156859 -0.021576 0.316388 0.061 Uiso 1 1 calc R U . . .
H6BB H 0.199235 -0.052846 0.396483 0.061 Uiso 1 1 calc R U . . .
H6BC H 0.173512 -0.116379 0.331480 0.061 Uiso 1 1 calc R U . . .
C6C C -0.14456(18) 0.60662(16) 0.49658(18) 0.0412(7) Uani 1 1 d . . . . .
H6CA H -0.120471 0.563065 0.461717 0.062 Uiso 1 1 calc R U . . .
H6CB H -0.169859 0.583401 0.546093 0.062 Uiso 1 1 calc R U . . .
H6CC H -0.100343 0.642179 0.510138 0.062 Uiso 1 1 calc R U . . .
C7 C 0.19793(17) 0.48302(18) 0.11460(17) 0.0387(7) Uani 1 1 d . . . . .
H7A H 0.219062 0.495243 0.059553 0.058 Uiso 1 1 calc R U . . .
H7B H 0.159569 0.527304 0.134342 0.058 Uiso 1 1 calc R U . . .
H7C H 0.168085 0.432752 0.114870 0.058 Uiso 1 1 calc R U . . .
C7A C 1.29304(18) 0.14275(19) 0.01353(18) 0.0452(7) Uani 1 1 d . . . . .
H7AA H 1.317629 0.135555 -0.041439 0.068 Uiso 1 1 calc R U . . .
H7AB H 1.287419 0.089793 0.039492 0.068 Uiso 1 1 calc R U . . .
H7AC H 1.329428 0.175188 0.044310 0.068 Uiso 1 1 calc R U . . .
C7B C 0.34122(17) -0.12204(16) 0.33339(19) 0.0409(7) Uani 1 1 d . . . . .
H7BA H 0.319268 -0.175819 0.328172 0.061 Uiso 1 1 calc R U . . .
H7BB H 0.345370 -0.109823 0.390522 0.061 Uiso 1 1 calc R U . . .
H7BC H 0.396861 -0.120879 0.305619 0.061 Uiso 1 1 calc R U . . .
C7C C -0.24751(17) 0.72468(16) 0.50634(16) 0.0365(6) Uani 1 1 d . . . . .
H7CA H -0.202550 0.760073 0.518195 0.055 Uiso 1 1 calc R U . . .
H7CB H -0.271922 0.702558 0.556766 0.055 Uiso 1 1 calc R U . . .
H7CC H -0.290939 0.755765 0.478539 0.055 Uiso 1 1 calc R U . . .
C8 C 0.33027(17) 0.40252(16) 0.13894(17) 0.0356(6) Uani 1 1 d . . . . .
H8A H 0.350797 0.413508 0.083436 0.053 Uiso 1 1 calc R U . . .
H8B H 0.299536 0.352746 0.140565 0.053 Uiso 1 1 calc R U . . .
H8C H 0.377853 0.396183 0.173347 0.053 Uiso 1 1 calc R U . . .
C8A C 1.14865(17) 0.13253(16) -0.03365(17) 0.0358(6) Uani 1 1 d . . . . .
H8AA H 1.174124 0.119398 -0.087237 0.054 Uiso 1 1 calc R U . . .
H8AB H 1.094496 0.161675 -0.039093 0.054 Uiso 1 1 calc R U . . .
H8AC H 1.140249 0.082533 -0.002920 0.054 Uiso 1 1 calc R U . . .
C8B C 0.2767(2) -0.07713(18) 0.20577(17) 0.0441(7) Uani 1 1 d . . . . .
H8BA H 0.241066 -0.035257 0.180967 0.066 Uiso 1 1 calc R U . . .
H8BB H 0.252681 -0.129893 0.199853 0.066 Uiso 1 1 calc R U . . .
H8BC H 0.332990 -0.077979 0.179163 0.066 Uiso 1 1 calc R U . . .
C8C C -0.2829(2) 0.6017(2) 0.4342(2) 0.0619(10) Uani 1 1 d . . . . .
H8CA H -0.323944 0.632598 0.403262 0.093 Uiso 1 1 calc R U . . .
H8CB H -0.310080 0.582957 0.484800 0.093 Uiso 1 1 calc R U . . .
H8CC H -0.260276 0.555060 0.402730 0.093 Uiso 1 1 calc R U . . .
C9 C 0.62612(15) 0.63865(15) 0.15125(14) 0.0277(5) Uani 1 1 d . . . . .
H9 H 0.630707 0.691098 0.128338 0.033 Uiso 1 1 calc R U . . .
C9A C 0.87526(15) 0.21150(14) 0.26417(14) 0.0258(5) Uani 1 1 d . . . . .
H9A H 0.873972 0.216675 0.321074 0.031 Uiso 1 1 calc R U . . .
C9B C 0.59082(18) 0.17384(17) 0.35414(15) 0.0349(6) Uani 1 1 d . . . . .
H9B H 0.583008 0.229377 0.367706 0.042 Uiso 1 1 calc R U . . .
C9C C 0.13062(15) 0.71286(14) 0.25588(14) 0.0267(5) Uani 1 1 d . . . . .
H9C H 0.136886 0.709980 0.198809 0.032 Uiso 1 1 calc R U . . .
C10 C 0.68413(15) 0.57479(15) 0.14294(15) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.736569 0.574196 0.113052 0.036 Uiso 1 1 calc R U . . .
C10A C 0.81772(15) 0.17511(14) 0.22099(15) 0.0274(5) Uani 1 1 d . . . . .
H10A H 0.768833 0.149977 0.241744 0.033 Uiso 1 1 calc R U . . .
C10B C 0.65006(18) 0.12035(17) 0.38156(16) 0.0386(7) Uani 1 1 d . . . . .
H10B H 0.691641 0.131189 0.417975 0.046 Uiso 1 1 calc R U . . .
C10C C 0.18564(16) 0.68219(15) 0.30923(15) 0.0303(6) Uani 1 1 d . . . . .
H10C H 0.237849 0.654055 0.296773 0.036 Uiso 1 1 calc R U . . .
C11 C 0.65015(14) 0.51079(14) 0.18752(14) 0.0232(5) Uani 1 1 d . . . . .
Cu1 Cu 0.46754(2) 0.49095(2) 0.28833(2) 0.02172(8) Uani 1 1 d . . . . .
C11A C 0.84560(14) 0.18239(13) 0.13941(14) 0.0222(5) Uani 1 1 d . . . . .
C11B C 0.63757(16) 0.04609(16) 0.34540(14) 0.0295(6) Uani 1 1 d . . . . .
C11C C 0.14962(14) 0.70054(14) 0.38621(14) 0.0235(5) Uani 1 1 d . . . . .
C12 C 0.68710(15) 0.42570(15) 0.19969(15) 0.0282(5) Uani 1 1 d . . . . .
C12A C 0.80906(15) 0.15002(14) 0.06511(15) 0.0270(5) Uani 1 1 d . . . . .
C12B C 0.68451(17) -0.03437(17) 0.35610(17) 0.0387(7) Uani 1 1 d . . . . .
C12C C 0.18257(15) 0.68041(16) 0.46762(15) 0.0296(6) Uani 1 1 d . . . . .
C13 C 0.77439(17) 0.41681(17) 0.1583(2) 0.0437(7) Uani 1 1 d . . . . .
H13A H 0.771044 0.427514 0.100500 0.065 Uiso 1 1 calc R U . . .
H13B H 0.797618 0.361730 0.166506 0.065 Uiso 1 1 calc R U . . .
H13C H 0.810691 0.455475 0.181275 0.065 Uiso 1 1 calc R U . . .
C13A C 0.73903(17) 0.09338(18) 0.09037(18) 0.0417(7) Uani 1 1 d . . . . .
H13D H 0.713689 0.074169 0.042275 0.063 Uiso 1 1 calc R U . . .
H13E H 0.696199 0.122664 0.124797 0.063 Uiso 1 1 calc R U . . .
H13F H 0.762463 0.047116 0.120159 0.063 Uiso 1 1 calc R U . . .
C13B C 0.7301(2) -0.06091(18) 0.2766(2) 0.0483(8) Uani 1 1 d . . . . .
H13G H 0.689251 -0.065556 0.235412 0.072 Uiso 1 1 calc R U . . .
H13H H 0.759591 -0.113401 0.284162 0.072 Uiso 1 1 calc R U . . .
H13I H 0.770523 -0.020784 0.259384 0.072 Uiso 1 1 calc R U . . .
C13C C 0.26651(18) 0.6314(2) 0.45581(19) 0.0526(9) Uani 1 1 d . . . . .
H13J H 0.257747 0.580927 0.427997 0.079 Uiso 1 1 calc R U . . .
H13K H 0.288755 0.619159 0.508448 0.079 Uiso 1 1 calc R U . . .
H13L H 0.306478 0.663079 0.423479 0.079 Uiso 1 1 calc R U . . .
C14 C 0.69209(19) 0.40780(17) 0.29019(17) 0.0419(7) Uani 1 1 d . . . . .
H14A H 0.716085 0.352902 0.297767 0.063 Uiso 1 1 calc R U . . .
H14B H 0.635721 0.412429 0.316592 0.063 Uiso 1 1 calc R U . . .
H14C H 0.727630 0.446668 0.313915 0.063 Uiso 1 1 calc R U . . .
C14A C 0.87776(16) 0.10344(15) 0.01408(16) 0.0313(6) Uani 1 1 d . . . . .
H14D H 0.853423 0.080288 -0.032736 0.047 Uiso 1 1 calc R U . . .
H14E H 0.902692 0.059926 0.046544 0.047 Uiso 1 1 calc R U . . .
H14F H 0.921124 0.140297 -0.004211 0.047 Uiso 1 1 calc R U . . .
C14B C 0.74842(19) -0.0271(2) 0.4205(2) 0.0541(9) Uani 1 1 d . . . . .
H14G H 0.778109 -0.079573 0.427856 0.081 Uiso 1 1 calc R U . . .
H14H H 0.719257 -0.010345 0.471520 0.081 Uiso 1 1 calc R U . . .
H14I H 0.788738 0.013152 0.403342 0.081 Uiso 1 1 calc R U . . .
C14C C 0.19570(17) 0.75846(17) 0.51221(16) 0.0371(6) Uani 1 1 d . . . . .
H14J H 0.237032 0.789873 0.481380 0.056 Uiso 1 1 calc R U . . .
H14K H 0.216039 0.745434 0.565474 0.056 Uiso 1 1 calc R U . . .
H14L H 0.142470 0.790198 0.518414 0.056 Uiso 1 1 calc R U . . .
C15 C 0.63009(16) 0.36555(16) 0.16410(19) 0.0385(7) Uani 1 1 d . . . . .
H15A H 0.626378 0.376397 0.106354 0.058 Uiso 1 1 calc R U . . .
H15B H 0.574065 0.371294 0.191085 0.058 Uiso 1 1 calc R U . . .
H15C H 0.653303 0.310420 0.172044 0.058 Uiso 1 1 calc R U . . .
C15A C 0.77230(16) 0.22001(15) 0.01472(16) 0.0315(6) Uani 1 1 d . . . . .
H15D H 0.816273 0.257386 -0.000336 0.047 Uiso 1 1 calc R U . . .
H15E H 0.726892 0.248769 0.046461 0.047 Uiso 1 1 calc R U . . .
H15F H 0.750330 0.198469 -0.034081 0.047 Uiso 1 1 calc R U . . .
C15B C 0.6214(2) -0.0971(2) 0.3846(2) 0.0577(10) Uani 1 1 d . . . . .
H15G H 0.580492 -0.102750 0.343608 0.087 Uiso 1 1 calc R U . . .
H15H H 0.592237 -0.079180 0.435232 0.087 Uiso 1 1 calc R U . . .
H15I H 0.651130 -0.149279 0.393062 0.087 Uiso 1 1 calc R U . . .
C15C C 0.12011(17) 0.62958(16) 0.51685(17) 0.0363(6) Uani 1 1 d . . . . .
H15J H 0.066746 0.660696 0.525499 0.055 Uiso 1 1 calc R U . . .
H15K H 0.142589 0.615552 0.569014 0.055 Uiso 1 1 calc R U . . .
H15L H 0.111097 0.580019 0.487508 0.055 Uiso 1 1 calc R U . . .
C16 C 0.48426(13) 0.66318(13) 0.32054(13) 0.0179(5) Uani 1 1 d . . . . .
C16A C 0.99753(13) 0.37120(13) 0.20694(13) 0.0190(5) Uani 1 1 d . . . . .
C16B C 0.48833(14) 0.16463(13) 0.17252(14) 0.0216(5) Uani 1 1 d . . . . .
C16C C -0.01648(14) 0.87801(13) 0.29310(13) 0.0196(5) Uani 1 1 d . . . . .
C17 C 0.49684(15) 0.73554(13) 0.35701(14) 0.0236(5) Uani 1 1 d . . . . .
H17 H 0.506547 0.782726 0.325622 0.028 Uiso 1 1 calc R U . . .
C17A C 0.99847(15) 0.42799(14) 0.26738(13) 0.0250(5) Uani 1 1 d . . . . .
H17A H 1.007347 0.411821 0.321294 0.030 Uiso 1 1 calc R U . . .
C17B C 0.48441(15) 0.23809(14) 0.13255(15) 0.0276(5) Uani 1 1 d . . . . .
H17B H 0.468730 0.286404 0.161086 0.033 Uiso 1 1 calc R U . . .
C17C C -0.01279(15) 0.93587(14) 0.23289(14) 0.0258(5) Uani 1 1 d . . . . .
H17C H -0.006385 0.920682 0.177844 0.031 Uiso 1 1 calc R U . . .
C18 C 0.49506(16) 0.73821(14) 0.43993(14) 0.0273(5) Uani 1 1 d . . . . .
H18 H 0.502561 0.787418 0.466880 0.033 Uiso 1 1 calc R U . . .
C18A C 0.98624(16) 0.50855(15) 0.24764(14) 0.0286(5) Uani 1 1 d . . . . .
H18A H 0.986392 0.549019 0.287720 0.034 Uiso 1 1 calc R U . . .
C18B C 0.50350(16) 0.24028(14) 0.05102(15) 0.0290(6) Uani 1 1 d . . . . .
H18B H 0.502688 0.290185 0.022422 0.035 Uiso 1 1 calc R U . . .
C18C C -0.01860(16) 1.01616(15) 0.25445(14) 0.0286(5) Uani 1 1 d . . . . .
H18C H -0.016356 1.057469 0.214499 0.034 Uiso 1 1 calc R U . . .
C19 C 0.48215(15) 0.66784(14) 0.48292(14) 0.0244(5) Uani 1 1 d . . . . .
H19 H 0.481397 0.668065 0.540079 0.029 Uiso 1 1 calc R U . . .
C19A C 0.97377(15) 0.52924(14) 0.16853(14) 0.0241(5) Uani 1 1 d . . . . .
H19A H 0.965606 0.584443 0.153695 0.029 Uiso 1 1 calc R U . . .
C19B C 0.52384(15) 0.16870(13) 0.01154(14) 0.0244(5) Uani 1 1 d . . . . .
H19B H 0.537357 0.168658 -0.044846 0.029 Uiso 1 1 calc R U . . .
C19C C -0.02774(15) 1.03540(14) 0.33501(14) 0.0252(5) Uani 1 1 d . . . . .
H19C H -0.031272 1.090413 0.351029 0.030 Uiso 1 1 calc R U . . .
C20 C 0.47026(13) 0.59664(13) 0.44248(13) 0.0175(4) Uani 1 1 d . . . . .
C20A C 0.97312(13) 0.46939(13) 0.11043(13) 0.0181(5) Uani 1 1 d . . . . .
C20B C 0.52446(13) 0.09614(13) 0.05501(13) 0.0172(4) Uani 1 1 d . . . . .
C20C C -0.03181(13) 0.97413(13) 0.39314(13) 0.0189(5) Uani 1 1 d . . . . .
C21 C 0.45765(13) 0.51967(12) 0.48868(13) 0.0175(4) Uani 1 1 d . . . . .
H21A H 0.428497 0.481749 0.455599 0.021 Uiso 1 1 calc R U . . .
H21B H 0.421982 0.531197 0.538276 0.021 Uiso 1 1 calc R U . . .
C21A C 0.95897(13) 0.49081(13) 0.02408(12) 0.0180(5) Uani 1 1 d . . . . .
H21C H 0.919594 0.538667 0.022329 0.022 Uiso 1 1 calc R U . . .
H21D H 0.932857 0.445354 -0.001510 0.022 Uiso 1 1 calc R U . . .
C21B C 0.54131(13) 0.01698(12) 0.01265(13) 0.0170(4) Uani 1 1 d . . . . .
H21E H 0.569353 -0.022109 0.048886 0.020 Uiso 1 1 calc R U . . .
H21F H 0.579276 0.024678 -0.035668 0.020 Uiso 1 1 calc R U . . .
C21C C -0.04217(13) 0.99462(14) 0.48116(13) 0.0196(5) Uani 1 1 d . . . . .
H21G H -0.071737 0.951025 0.510271 0.024 Uiso 1 1 calc R U . . .
H21H H -0.077362 1.045183 0.487833 0.024 Uiso 1 1 calc R U . . .
C1C C -0.00925(14) 0.78961(13) 0.27019(13) 0.0210(5) Uani 1 1 d . . . . .
H1C H -0.003165 0.787675 0.210046 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A N2A 2.088(2) . ?
Cu1A N5A 2.1115(19) . ?
Cu1A N4A 2.140(2) . ?
Cu1A Cl1A 2.2000(8) . ?
Cu1B N5B 2.1174(19) . ?
Cu1B N2B 2.141(2) . ?
Cu1B N4B 2.148(2) . ?
Cu1B Cl1B 2.2165(8) . ?
Cu1C N4C 2.102(2) . ?
Cu1C N2C 2.109(2) . ?
Cu1C N5C 2.1128(19) . ?
Cu1C Cl1C 2.2051(8) . ?
Cl1 Cu1 2.2165(8) . ?
N1 C2 1.353(3) . ?
N1 N2 1.364(3) . ?
N1 C1 1.455(3) . ?
N1A C2A 1.349(3) . ?
N1A N2A 1.362(3) . ?
N1A C1A 1.453(3) . ?
N1B C2B 1.351(3) . ?
N1B N2B 1.360(3) . ?
N1B C1B 1.446(3) . ?
N1C C2C 1.346(3) . ?
N1C N2C 1.369(3) . ?
N1C C1C 1.454(3) . ?
C1 N3 1.457(3) . ?
C1 C16 1.516(3) . ?
C1 H1 1.0000 . ?
C1A N3A 1.459(3) . ?
C1A C16A 1.514(3) . ?
C1A H1A 1.0000 . ?
C1B N3B 1.459(3) . ?
C1B C16B 1.507(3) . ?
C1B H1B 1.0000 . ?
N2 C4 1.341(3) . ?
N2 Cu1 2.1310(19) . ?
N2A C4A 1.344(3) . ?
N2B C4B 1.347(3) . ?
N2C C4C 1.336(3) . ?
C2 C3 1.367(4) . ?
C2 H2 0.9500 . ?
C2A C3A 1.360(4) . ?
C2A H2A 0.9500 . ?
C2B C3B 1.356(4) . ?
C2B H2B 0.9500 . ?
C2C C3C 1.365(4) . ?
C2C H2C 0.9500 . ?
N3 C9 1.344(3) . ?
N3 N4 1.364(3) . ?
N3A C9A 1.346(3) . ?
N3A N4A 1.361(3) . ?
N3B C9B 1.346(3) . ?
N3B N4B 1.367(3) . ?
N3C C9C 1.350(3) . ?
N3C N4C 1.358(3) . ?
N3C C1C 1.461(3) . ?
C3 C4 1.415(3) . ?
C3 H3 0.9500 . ?
C3A C4A 1.407(3) . ?
C3A H3A 0.9500 . ?
C3B C4B 1.408(3) . ?
C3B H3B 0.9500 . ?
C3C C4C 1.406(4) . ?
C3C H3C 0.9500 . ?
N4 C11 1.338(3) . ?
N4 Cu1 2.140(2) . ?
N4A C11A 1.342(3) . ?
N4B C11B 1.341(3) . ?
N4C C11C 1.338(3) . ?
C4 C5 1.503(3) . ?
C4A C5A 1.515(3) . ?
C4B C5B 1.506(4) . ?
C4C C5C 1.520(3) . ?
N5 C20 1.345(3) . ?
N5 C16 1.351(3) . ?
N5 Cu1 2.1087(19) . ?
N5A C20A 1.348(3) . ?
N5A C16A 1.355(3) . ?
N5B C20B 1.339(3) . ?
N5B C16B 1.350(3) . ?
N5C C20C 1.347(3) . ?
N5C C16C 1.351(3) . ?
C5 C7 1.535(3) . ?
C5 C8 1.536(3) . ?
C5 C6 1.542(4) . ?
C5A C7A 1.525(3) . ?
C5A C6A 1.526(3) . ?
C5A C8A 1.539(4) . ?
C5B C6B 1.533(3) . ?
C5B C8B 1.534(4) . ?
C5B C7B 1.535(3) . ?
C5C C8C 1.524(4) . ?
C5C C7C 1.530(4) . ?
C5C C6C 1.532(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C9A C10A 1.366(4) . ?
C9A H9A 0.9500 . ?
C9B C10B 1.362(4) . ?
C9B H9B 0.9500 . ?
C9C C10C 1.364(4) . ?
C9C H9C 0.9500 . ?
C10 C11 1.401(3) . ?
C10 H10 0.9500 . ?
C10A C11A 1.409(3) . ?
C10A H10A 0.9500 . ?
C10B C11B 1.403(4) . ?
C10B H10B 0.9500 . ?
C10C C11C 1.403(3) . ?
C10C H10C 0.9500 . ?
C11 C12 1.519(3) . ?
C11A C12A 1.511(3) . ?
C11B C12B 1.512(4) . ?
C11C C12C 1.510(3) . ?
C12 C13 1.522(4) . ?
C12 C15 1.529(3) . ?
C12 C14 1.537(4) . ?
C12A C14A 1.532(4) . ?
C12A C13A 1.534(3) . ?
C12A C15A 1.538(3) . ?
C12B C13B 1.529(4) . ?
C12B C14B 1.533(4) . ?
C12B C15B 1.537(4) . ?
C12C C14C 1.526(4) . ?
C12C C15C 1.534(4) . ?
C12C C13C 1.539(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C13B H13G 0.9800 . ?
C13B H13H 0.9800 . ?
C13B H13I 0.9800 . ?
C13C H13J 0.9800 . ?
C13C H13K 0.9800 . ?
C13C H13L 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C14B H14G 0.9800 . ?
C14B H14H 0.9800 . ?
C14B H14I 0.9800 . ?
C14C H14J 0.9800 . ?
C14C H14K 0.9800 . ?
C14C H14L 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
C15C H15J 0.9800 . ?
C15C H15K 0.9800 . ?
C15C H15L 0.9800 . ?
C16 C17 1.377(3) . ?
C16A C17A 1.384(3) . ?
C16B C17B 1.382(3) . ?
C16C C17C 1.381(3) . ?
C16C C1C 1.514(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C17A C18A 1.379(3) . ?
C17A H17A 0.9500 . ?
C17B C18B 1.373(4) . ?
C17B H17B 0.9500 . ?
C17C C18C 1.378(3) . ?
C17C H17C 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C18A C19A 1.380(3) . ?
C18A H18A 0.9500 . ?
C18B C19B 1.377(3) . ?
C18B H18B 0.9500 . ?
C18C C19C 1.378(3) . ?
C18C H18C 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C19A C20A 1.392(3) . ?
C19A H19A 0.9500 . ?
C19B C20B 1.397(3) . ?
C19B H19B 0.9500 . ?
C19C C20C 1.396(3) . ?
C19C H19C 0.9500 . ?
C20 C21 1.499(3) . ?
C20A C21A 1.503(3) . ?
C20B C21B 1.500(3) . ?
C20C C21C 1.504(3) . ?
C21 C21 1.541(4) 2_666 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21A C21A 1.540(4) 2_765 ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21B C21B 1.544(4) 2_655 ?
C21B H21E 0.9900 . ?
C21B H21F 0.9900 . ?
C21C C21C 1.540(4) 2_576 ?
C21C H21G 0.9900 . ?
C21C H21H 0.9900 . ?
C1C H1C 1.0000 . ?

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
N2A Cu1A N5A 90.00(7) . . ?
N2A Cu1A N4A 88.10(7) . . ?
N5A Cu1A N4A 91.30(7) . . ?
N2A Cu1A Cl1A 127.34(6) . . ?
N5A Cu1A Cl1A 128.00(5) . . ?
N4A Cu1A Cl1A 120.58(6) . . ?
N5B Cu1B N2B 88.92(8) . . ?
N5B Cu1B N4B 90.04(7) . . ?
N2B Cu1B N4B 89.68(8) . . ?
N5B Cu1B Cl1B 127.64(5) . . ?
N2B Cu1B Cl1B 127.05(6) . . ?
N4B Cu1B Cl1B 122.00(6) . . ?
N4C Cu1C N2C 88.30(8) . . ?
N4C Cu1C N5C 89.65(7) . . ?
N2C Cu1C N5C 91.75(8) . . ?
N4C Cu1C Cl1C 125.67(6) . . ?
N2C Cu1C Cl1C 122.92(6) . . ?
N5C Cu1C Cl1C 127.29(6) . . ?
C2 N1 N2 111.52(19) . . ?
C2 N1 C1 127.0(2) . . ?
N2 N1 C1 121.36(17) . . ?
C2A N1A N2A 111.62(18) . . ?
C2A N1A C1A 127.44(19) . . ?
N2A N1A C1A 120.88(17) . . ?
C2B N1B N2B 111.7(2) . . ?
C2B N1B C1B 126.8(2) . . ?
N2B N1B C1B 121.51(18) . . ?
C2C N1C N2C 111.6(2) . . ?
C2C N1C C1C 127.2(2) . . ?
N2C N1C C1C 121.14(18) . . ?
N1 C1 N3 110.81(18) . . ?
N1 C1 C16 113.82(18) . . ?
N3 C1 C16 111.31(17) . . ?
N1 C1 H1 106.8 . . ?
N3 C1 H1 106.8 . . ?
C16 C1 H1 106.8 . . ?
N1A C1A N3A 111.21(18) . . ?
N1A C1A C16A 112.89(18) . . ?
N3A C1A C16A 111.81(18) . . ?
N1A C1A H1A 106.8 . . ?
N3A C1A H1A 106.8 . . ?
C16A C1A H1A 106.8 . . ?
N1B C1B N3B 111.01(19) . . ?
N1B C1B C16B 113.60(19) . . ?
N3B C1B C16B 112.29(19) . . ?
N1B C1B H1B 106.5 . . ?
N3B C1B H1B 106.5 . . ?
C16B C1B H1B 106.5 . . ?
C4 N2 N1 105.70(17) . . ?
C4 N2 Cu1 143.03(16) . . ?
N1 N2 Cu1 111.25(13) . . ?
C4A N2A N1A 105.17(18) . . ?
C4A N2A Cu1A 142.00(16) . . ?
N1A N2A Cu1A 111.77(13) . . ?
C4B N2B N1B 105.07(19) . . ?
C4B N2B Cu1B 142.98(16) . . ?
N1B N2B Cu1B 110.39(14) . . ?
C4C N2C N1C 105.13(18) . . ?
C4C N2C Cu1C 143.92(16) . . ?
N1C N2C Cu1C 110.93(14) . . ?
N1 C2 C3 107.0(2) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
N1A C2A C3A 107.2(2) . . ?
N1A C2A H2A 126.4 . . ?
C3A C2A H2A 126.4 . . ?
N1B C2B C3B 107.2(2) . . ?
N1B C2B H2B 126.4 . . ?
C3B C2B H2B 126.4 . . ?
N1C C2C C3C 107.0(2) . . ?
N1C C2C H2C 126.5 . . ?
C3C C2C H2C 126.5 . . ?
C9 N3 N4 112.01(19) . . ?
C9 N3 C1 126.83(19) . . ?
N4 N3 C1 120.93(18) . . ?
C9A N3A N4A 111.65(19) . . ?
C9A N3A C1A 127.3(2) . . ?
N4A N3A C1A 121.03(18) . . ?
C9B N3B N4B 112.0(2) . . ?
C9B N3B C1B 127.1(2) . . ?
N4B N3B C1B 120.87(18) . . ?
C9C N3C N4C 111.77(18) . . ?
C9C N3C C1C 127.45(19) . . ?
N4C N3C C1C 120.78(17) . . ?
C2 C3 C4 106.1(2) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
C2A C3A C4A 106.1(2) . . ?
C2A C3A H3A 127.0 . . ?
C4A C3A H3A 127.0 . . ?
C2B C3B C4B 106.2(2) . . ?
C2B C3B H3B 126.9 . . ?
C4B C3B H3B 126.9 . . ?
C2C C3C C4C 106.0(2) . . ?
C2C C3C H3C 127.0 . . ?
C4C C3C H3C 127.0 . . ?
C11 N4 N3 105.21(18) . . ?
C11 N4 Cu1 143.50(16) . . ?
N3 N4 Cu1 111.06(13) . . ?
C11A N4A N3A 105.52(18) . . ?
C11A N4A Cu1A 142.41(16) . . ?
N3A N4A Cu1A 110.21(14) . . ?
C11B N4B N3B 104.77(19) . . ?
C11B N4B Cu1B 144.48(17) . . ?
N3B N4B Cu1B 110.65(14) . . ?
C11C N4C N3C 105.30(18) . . ?
C11C N4C Cu1C 142.89(16) . . ?
N3C N4C Cu1C 111.75(13) . . ?
N2 C4 C3 109.7(2) . . ?
N2 C4 C5 121.4(2) . . ?
C3 C4 C5 128.9(2) . . ?
N2A C4A C3A 109.9(2) . . ?
N2A C4A C5A 120.7(2) . . ?
C3A C4A C5A 129.3(2) . . ?
N2B C4B C3B 109.8(2) . . ?
N2B C4B C5B 120.8(2) . . ?
C3B C4B C5B 129.3(2) . . ?
N2C C4C C3C 110.2(2) . . ?
N2C C4C C5C 120.6(2) . . ?
C3C C4C C5C 129.0(2) . . ?
C20 N5 C16 117.43(18) . . ?
C20 N5 Cu1 127.97(14) . . ?
C16 N5 Cu1 114.34(14) . . ?
C20A N5A C16A 117.53(19) . . ?
C20A N5A Cu1A 128.50(14) . . ?
C16A N5A Cu1A 113.90(14) . . ?
C20B N5B C16B 117.59(19) . . ?
C20B N5B Cu1B 128.81(14) . . ?
C16B N5B Cu1B 113.60(15) . . ?
C20C N5C C16C 117.63(19) . . ?
C20C N5C Cu1C 128.27(15) . . ?
C16C N5C Cu1C 114.08(14) . . ?
C4 C5 C7 109.8(2) . . ?
C4 C5 C8 110.0(2) . . ?
C7 C5 C8 108.9(2) . . ?
C4 C5 C6 109.8(2) . . ?
C7 C5 C6 109.0(2) . . ?
C8 C5 C6 109.3(2) . . ?
C4A C5A C7A 109.5(2) . . ?
C4A C5A C6A 109.51(19) . . ?
C7A C5A C6A 109.8(2) . . ?
C4A C5A C8A 109.3(2) . . ?
C7A C5A C8A 109.2(2) . . ?
C6A C5A C8A 109.5(2) . . ?
C4B C5B C6B 110.0(2) . . ?
C4B C5B C8B 110.0(2) . . ?
C6B C5B C8B 109.9(2) . . ?
C4B C5B C7B 109.0(2) . . ?
C6B C5B C7B 108.5(2) . . ?
C8B C5B C7B 109.4(2) . . ?
C4C C5C C8C 109.3(2) . . ?
C4C C5C C7C 110.6(2) . . ?
C8C C5C C7C 108.6(2) . . ?
C4C C5C C6C 109.1(2) . . ?
C8C C5C C6C 110.1(3) . . ?
C7C C5C C6C 109.2(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5B C7B H7BA 109.5 . . ?
C5B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C5B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C5C C7C H7CA 109.5 . . ?
C5C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C5C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5A C8A H8AA 109.5 . . ?
C5A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C5A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5B C8B H8BA 109.5 . . ?
C5B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C5B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C5C C8C H8CA 109.5 . . ?
C5C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C5C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
N3 C9 C10 106.5(2) . . ?
N3 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
N3A C9A C10A 107.1(2) . . ?
N3A C9A H9A 126.5 . . ?
C10A C9A H9A 126.5 . . ?
N3B C9B C10B 106.7(2) . . ?
N3B C9B H9B 126.7 . . ?
C10B C9B H9B 126.7 . . ?
N3C C9C C10C 106.7(2) . . ?
N3C C9C H9C 126.7 . . ?
C10C C9C H9C 126.7 . . ?
C9 C10 C11 106.1(2) . . ?
C9 C10 H10 127.0 . . ?
C11 C10 H10 127.0 . . ?
C9A C10A C11A 106.1(2) . . ?
C9A C10A H10A 127.0 . . ?
C11A C10A H10A 127.0 . . ?
C9B C10B C11B 106.4(2) . . ?
C9B C10B H10B 126.8 . . ?
C11B C10B H10B 126.8 . . ?
C9C C10C C11C 106.2(2) . . ?
C9C C10C H10C 126.9 . . ?
C11C C10C H10C 126.9 . . ?
N4 C11 C10 110.2(2) . . ?
N4 C11 C12 120.9(2) . . ?
C10 C11 C12 128.9(2) . . ?
N5 Cu1 N2 90.28(7) . . ?
N5 Cu1 N4 87.31(7) . . ?
N2 Cu1 N4 90.53(7) . . ?
N5 Cu1 Cl1 128.71(5) . . ?
N2 Cu1 Cl1 121.94(6) . . ?
N4 Cu1 Cl1 126.49(6) . . ?
N4A C11A C10A 109.7(2) . . ?
N4A C11A C12A 120.8(2) . . ?
C10A C11A C12A 129.5(2) . . ?
N4B C11B C10B 110.1(2) . . ?
N4B C11B C12B 121.1(2) . . ?
C10B C11B C12B 128.8(2) . . ?
N4C C11C C10C 110.1(2) . . ?
N4C C11C C12C 120.8(2) . . ?
C10C C11C C12C 129.2(2) . . ?
C11 C12 C13 110.1(2) . . ?
C11 C12 C15 109.0(2) . . ?
C13 C12 C15 109.7(2) . . ?
C11 C12 C14 109.7(2) . . ?
C13 C12 C14 109.5(2) . . ?
C15 C12 C14 108.7(2) . . ?
C11A C12A C14A 109.6(2) . . ?
C11A C12A C13A 109.4(2) . . ?
C14A C12A C13A 109.5(2) . . ?
C11A C12A C15A 110.2(2) . . ?
C14A C12A C15A 109.2(2) . . ?
C13A C12A C15A 108.9(2) . . ?
C11B C12B C13B 110.3(2) . . ?
C11B C12B C14B 109.7(2) . . ?
C13B C12B C14B 109.4(3) . . ?
C11B C12B C15B 108.6(2) . . ?
C13B C12B C15B 110.2(3) . . ?
C14B C12B C15B 108.6(2) . . ?
C11C C12C C14C 109.4(2) . . ?
C11C C12C C15C 109.9(2) . . ?
C14C C12C C15C 109.8(2) . . ?
C11C C12C C13C 109.1(2) . . ?
C14C C12C C13C 109.6(2) . . ?
C15C C12C C13C 108.9(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12B C13B H13G 109.5 . . ?
C12B C13B H13H 109.5 . . ?
H13G C13B H13H 109.5 . . ?
C12B C13B H13I 109.5 . . ?
H13G C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
C12C C13C H13J 109.5 . . ?
C12C C13C H13K 109.5 . . ?
H13J C13C H13K 109.5 . . ?
C12C C13C H13L 109.5 . . ?
H13J C13C H13L 109.5 . . ?
H13K C13C H13L 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12B C14B H14G 109.5 . . ?
C12B C14B H14H 109.5 . . ?
H14G C14B H14H 109.5 . . ?
C12B C14B H14I 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C12C C14C H14J 109.5 . . ?
C12C C14C H14K 109.5 . . ?
H14J C14C H14K 109.5 . . ?
C12C C14C H14L 109.5 . . ?
H14J C14C H14L 109.5 . . ?
H14K C14C H14L 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C12B C15B H15G 109.5 . . ?
C12B C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
C12B C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
C12C C15C H15J 109.5 . . ?
C12C C15C H15K 109.5 . . ?
H15J C15C H15K 109.5 . . ?
C12C C15C H15L 109.5 . . ?
H15J C15C H15L 109.5 . . ?
H15K C15C H15L 109.5 . . ?
N5 C16 C17 123.5(2) . . ?
N5 C16 C1 117.87(19) . . ?
C17 C16 C1 118.55(19) . . ?
N5A C16A C17A 123.4(2) . . ?
N5A C16A C1A 117.45(19) . . ?
C17A C16A C1A 119.09(19) . . ?
N5B C16B C17B 123.1(2) . . ?
N5B C16B C1B 118.2(2) . . ?
C17B C16B C1B 118.7(2) . . ?
N5C C16C C17C 123.7(2) . . ?
N5C C16C C1C 117.38(19) . . ?
C17C C16C C1C 119.0(2) . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C18A C17A C16A 118.6(2) . . ?
C18A C17A H17A 120.7 . . ?
C16A C17A H17A 120.7 . . ?
C18B C17B C16B 119.1(2) . . ?
C18B C17B H17B 120.5 . . ?
C16B C17B H17B 120.5 . . ?
C18C C17C C16C 118.5(2) . . ?
C18C C17C H17C 120.8 . . ?
C16C C17C H17C 120.8 . . ?
C17 C18 C19 118.5(2) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C17A C18A C19A 118.7(2) . . ?
C17A C18A H18A 120.6 . . ?
C19A C18A H18A 120.6 . . ?
C17B C18B C19B 118.7(2) . . ?
C17B C18B H18B 120.7 . . ?
C19B C18B H18B 120.7 . . ?
C19C C18C C17C 118.8(2) . . ?
C19C C18C H18C 120.6 . . ?
C17C C18C H18C 120.6 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18A C19A C20A 120.1(2) . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A H19A 119.9 . . ?
C18B C19B C20B 119.5(2) . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B H19B 120.2 . . ?
C18C C19C C20C 120.1(2) . . ?
C18C C19C H19C 120.0 . . ?
C20C C19C H19C 120.0 . . ?
N5 C20 C19 121.8(2) . . ?
N5 C20 C21 117.92(19) . . ?
C19 C20 C21 120.2(2) . . ?
N5A C20A C19A 121.6(2) . . ?
N5A C20A C21A 117.53(19) . . ?
C19A C20A C21A 120.8(2) . . ?
N5B C20B C19B 122.0(2) . . ?
N5B C20B C21B 117.39(19) . . ?
C19B C20B C21B 120.5(2) . . ?
N5C C20C C19C 121.4(2) . . ?
N5C C20C C21C 118.22(19) . . ?
C19C C20C C21C 120.4(2) . . ?
C20 C21 C21 110.7(2) . 2_666 ?
C20 C21 H21A 109.5 . . ?
C21 C21 H21A 109.5 2_666 . ?
C20 C21 H21B 109.5 . . ?
C21 C21 H21B 109.5 2_666 . ?
H21A C21 H21B 108.1 . . ?
C20A C21A C21A 112.2(2) . 2_765 ?
C20A C21A H21C 109.2 . . ?
C21A C21A H21C 109.2 2_765 . ?
C20A C21A H21D 109.2 . . ?
C21A C21A H21D 109.2 2_765 . ?
H21C C21A H21D 107.9 . . ?
C20B C21B C21B 110.5(2) . 2_655 ?
C20B C21B H21E 109.5 . . ?
C21B C21B H21E 109.5 2_655 . ?
C20B C21B H21F 109.5 . . ?
C21B C21B H21F 109.5 2_655 . ?
H21E C21B H21F 108.1 . . ?
C20C C21C C21C 112.6(2) . 2_576 ?
C20C C21C H21G 109.1 . . ?
C21C C21C H21G 109.1 2_576 . ?
C20C C21C H21H 109.1 . . ?
C21C C21C H21H 109.1 2_576 . ?
H21G C21C H21H 107.8 . . ?
N1C C1C N3C 110.68(18) . . ?
N1C C1C C16C 113.04(18) . . ?
N3C C1C C16C 112.35(18) . . ?
N1C C1C H1C 106.8 . . ?
N3C C1C H1C 106.8 . . ?
C16C C1C H1C 106.8 . . ?

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
C2 N1 C1 N3 -113.0(2) . . . . ?
N2 N1 C1 N3 62.6(2) . . . . ?
C2 N1 C1 C16 120.6(2) . . . . ?
N2 N1 C1 C16 -63.8(3) . . . . ?
C2A N1A C1A N3A -109.1(3) . . . . ?
N2A N1A C1A N3A 68.0(2) . . . . ?
C2A N1A C1A C16A 124.3(2) . . . . ?
N2A N1A C1A C16A -58.6(3) . . . . ?
C2B N1B C1B N3B 106.0(3) . . . . ?
N2B N1B C1B N3B -71.2(3) . . . . ?
C2B N1B C1B C16B -126.3(2) . . . . ?
N2B N1B C1B C16B 56.5(3) . . . . ?
C2 N1 N2 C4 -0.5(2) . . . . ?
C1 N1 N2 C4 -176.67(19) . . . . ?
C2 N1 N2 Cu1 178.22(15) . . . . ?
C1 N1 N2 Cu1 2.0(2) . . . . ?
C2A N1A N2A C4A -0.2(3) . . . . ?
C1A N1A N2A C4A -177.72(19) . . . . ?
C2A N1A N2A Cu1A 170.75(16) . . . . ?
C1A N1A N2A Cu1A -6.8(2) . . . . ?
C2B N1B N2B C4B 0.9(3) . . . . ?
C1B N1B N2B C4B 178.5(2) . . . . ?
C2B N1B N2B Cu1B -168.26(16) . . . . ?
C1B N1B N2B Cu1B 9.3(2) . . . . ?
C2C N1C N2C C4C 0.7(2) . . . . ?
C1C N1C N2C C4C -175.81(19) . . . . ?
C2C N1C N2C Cu1C -177.88(15) . . . . ?
C1C N1C N2C Cu1C 5.6(2) . . . . ?
N2 N1 C2 C3 0.5(3) . . . . ?
C1 N1 C2 C3 176.5(2) . . . . ?
N2A N1A C2A C3A 0.4(3) . . . . ?
C1A N1A C2A C3A 177.7(2) . . . . ?
N2B N1B C2B C3B -0.6(3) . . . . ?
C1B N1B C2B C3B -178.1(2) . . . . ?
N2C N1C C2C C3C -0.2(3) . . . . ?
C1C N1C C2C C3C 176.1(2) . . . . ?
N1 C1 N3 C9 115.6(2) . . . . ?
C16 C1 N3 C9 -116.7(2) . . . . ?
N1 C1 N3 N4 -70.4(2) . . . . ?
C16 C1 N3 N4 57.3(3) . . . . ?
N1A C1A N3A C9A 127.3(2) . . . . ?
C16A C1A N3A C9A -105.5(2) . . . . ?
N1A C1A N3A N4A -54.6(2) . . . . ?
C16A C1A N3A N4A 72.6(2) . . . . ?
N1B C1B N3B C9B -116.5(3) . . . . ?
C16B C1B N3B C9B 115.2(3) . . . . ?
N1B C1B N3B N4B 60.4(3) . . . . ?
C16B C1B N3B N4B -68.0(3) . . . . ?
N1 C2 C3 C4 -0.4(3) . . . . ?
N1A C2A C3A C4A -0.4(3) . . . . ?
N1B C2B C3B C4B 0.1(3) . . . . ?
N1C C2C C3C C4C -0.4(3) . . . . ?
C9 N3 N4 C11 0.1(2) . . . . ?
C1 N3 N4 C11 -174.73(19) . . . . ?
C9 N3 N4 Cu1 -175.75(15) . . . . ?
C1 N3 N4 Cu1 9.4(2) . . . . ?
C9A N3A N4A C11A -1.6(2) . . . . ?
C1A N3A N4A C11A -179.94(18) . . . . ?
C9A N3A N4A Cu1A 166.55(14) . . . . ?
C1A N3A N4A Cu1A -11.8(2) . . . . ?
C9B N3B N4B C11B 0.2(3) . . . . ?
C1B N3B N4B C11B -177.2(2) . . . . ?
C9B N3B N4B Cu1B -177.18(17) . . . . ?
C1B N3B N4B Cu1B 5.5(3) . . . . ?
C9C N3C N4C C11C -0.3(2) . . . . ?
C1C N3C N4C C11C 179.78(19) . . . . ?
C9C N3C N4C Cu1C -178.16(15) . . . . ?
C1C N3C N4C Cu1C 1.9(2) . . . . ?
N1 N2 C4 C3 0.2(2) . . . . ?
Cu1 N2 C4 C3 -177.75(19) . . . . ?
N1 N2 C4 C5 -180.0(2) . . . . ?
Cu1 N2 C4 C5 2.1(4) . . . . ?
C2 C3 C4 N2 0.1(3) . . . . ?
C2 C3 C4 C5 -179.7(2) . . . . ?
N1A N2A C4A C3A -0.1(3) . . . . ?
Cu1A N2A C4A C3A -166.4(2) . . . . ?
N1A N2A C4A C5A 179.3(2) . . . . ?
Cu1A N2A C4A C5A 13.1(4) . . . . ?
C2A C3A C4A N2A 0.3(3) . . . . ?
C2A C3A C4A C5A -179.0(2) . . . . ?
N1B N2B C4B C3B -0.9(2) . . . . ?
Cu1B N2B C4B C3B 162.2(2) . . . . ?
N1B N2B C4B C5B 178.8(2) . . . . ?
Cu1B N2B C4B C5B -18.1(4) . . . . ?
C2B C3B C4B N2B 0.5(3) . . . . ?
C2B C3B C4B C5B -179.2(2) . . . . ?
N1C N2C C4C C3C -1.0(2) . . . . ?
Cu1C N2C C4C C3C 176.8(2) . . . . ?
N1C N2C C4C C5C 175.2(2) . . . . ?
Cu1C N2C C4C C5C -7.0(4) . . . . ?
C2C C3C C4C N2C 0.9(3) . . . . ?
C2C C3C C4C C5C -174.8(2) . . . . ?
N2 C4 C5 C7 -179.1(2) . . . . ?
C3 C4 C5 C7 0.7(4) . . . . ?
N2 C4 C5 C8 -59.2(3) . . . . ?
C3 C4 C5 C8 120.5(3) . . . . ?
N2 C4 C5 C6 61.1(3) . . . . ?
C3 C4 C5 C6 -119.2(3) . . . . ?
N2A C4A C5A C7A 174.9(2) . . . . ?
C3A C4A C5A C7A -5.8(4) . . . . ?
N2A C4A C5A C6A 54.5(3) . . . . ?
C3A C4A C5A C6A -126.2(3) . . . . ?
N2A C4A C5A C8A -65.5(3) . . . . ?
C3A C4A C5A C8A 113.8(3) . . . . ?
N2B C4B C5B C6B -176.4(2) . . . . ?
C3B C4B C5B C6B 3.2(4) . . . . ?
N2B C4B C5B C8B -55.2(3) . . . . ?
C3B C4B C5B C8B 124.4(3) . . . . ?
N2B C4B C5B C7B 64.7(3) . . . . ?
C3B C4B C5B C7B -115.7(3) . . . . ?
N2C C4C C5C C8C -176.4(2) . . . . ?
C3C C4C C5C C8C -1.1(4) . . . . ?
N2C C4C C5C C7C 64.1(3) . . . . ?
C3C C4C C5C C7C -120.5(3) . . . . ?
N2C C4C C5C C6C -56.0(3) . . . . ?
C3C C4C C5C C6C 119.3(3) . . . . ?
N4 N3 C9 C10 0.1(3) . . . . ?
C1 N3 C9 C10 174.6(2) . . . . ?
N4A N3A C9A C10A 1.1(3) . . . . ?
C1A N3A C9A C10A 179.3(2) . . . . ?
N4B N3B C9B C10B -0.1(3) . . . . ?
C1B N3B C9B C10B 177.0(2) . . . . ?
N4C N3C C9C C10C -0.1(3) . . . . ?
C1C N3C C9C C10C 179.8(2) . . . . ?
N3 C9 C10 C11 -0.3(3) . . . . ?
N3A C9A C10A C11A -0.2(3) . . . . ?
N3B C9B C10B C11B 0.0(3) . . . . ?
N3C C9C C10C C11C 0.4(3) . . . . ?
N3 N4 C11 C10 -0.3(3) . . . . ?
Cu1 N4 C11 C10 173.2(2) . . . . ?
N3 N4 C11 C12 180.0(2) . . . . ?
Cu1 N4 C11 C12 -6.5(4) . . . . ?
C9 C10 C11 N4 0.4(3) . . . . ?
C9 C10 C11 C12 -180.0(2) . . . . ?
N3A N4A C11A C10A 1.4(2) . . . . ?
Cu1A N4A C11A C10A -160.11(19) . . . . ?
N3A N4A C11A C12A -176.50(19) . . . . ?
Cu1A N4A C11A C12A 21.9(4) . . . . ?
C9A C10A C11A N4A -0.8(3) . . . . ?
C9A C10A C11A C12A 176.9(2) . . . . ?
N3B N4B C11B C10B -0.1(3) . . . . ?
Cu1B N4B C11B C10B 175.6(2) . . . . ?
N3B N4B C11B C12B 178.6(2) . . . . ?
Cu1B N4B C11B C12B -5.7(4) . . . . ?
C9B C10B C11B N4B 0.1(3) . . . . ?
C9B C10B C11B C12B -178.5(3) . . . . ?
N3C N4C C11C C10C 0.6(3) . . . . ?
Cu1C N4C C11C C10C 177.2(2) . . . . ?
N3C N4C C11C C12C -179.3(2) . . . . ?
Cu1C N4C C11C C12C -2.7(4) . . . . ?
C9C C10C C11C N4C -0.6(3) . . . . ?
C9C C10C C11C C12C 179.3(2) . . . . ?
N4 C11 C12 C13 -177.4(2) . . . . ?
C10 C11 C12 C13 2.9(4) . . . . ?
N4 C11 C12 C15 62.1(3) . . . . ?
C10 C11 C12 C15 -117.5(3) . . . . ?
N4 C11 C12 C14 -56.8(3) . . . . ?
C10 C11 C12 C14 123.6(3) . . . . ?
N4A C11A C12A C14A 48.9(3) . . . . ?
C10A C11A C12A C14A -128.6(3) . . . . ?
N4A C11A C12A C13A 169.0(2) . . . . ?
C10A C11A C12A C13A -8.4(3) . . . . ?
N4A C11A C12A C15A -71.2(3) . . . . ?
C10A C11A C12A C15A 111.3(3) . . . . ?
N4B C11B C12B C13B 65.3(3) . . . . ?
C10B C11B C12B C13B -116.2(3) . . . . ?
N4B C11B C12B C14B -174.1(2) . . . . ?
C10B C11B C12B C14B 4.4(4) . . . . ?
N4B C11B C12B C15B -55.5(3) . . . . ?
C10B C11B C12B C15B 123.0(3) . . . . ?
N4C C11C C12C C14C -61.6(3) . . . . ?
C10C C11C C12C C14C 118.5(3) . . . . ?
N4C C11C C12C C15C 59.0(3) . . . . ?
C10C C11C C12C C15C -120.8(3) . . . . ?
N4C C11C C12C C13C 178.4(2) . . . . ?
C10C C11C C12C C13C -1.4(4) . . . . ?
C20 N5 C16 C17 1.1(3) . . . . ?
Cu1 N5 C16 C17 -173.67(17) . . . . ?
C20 N5 C16 C1 178.41(18) . . . . ?
Cu1 N5 C16 C1 3.7(2) . . . . ?
N1 C1 C16 N5 59.8(2) . . . . ?
N3 C1 C16 N5 -66.3(2) . . . . ?
N1 C1 C16 C17 -122.7(2) . . . . ?
N3 C1 C16 C17 111.2(2) . . . . ?
C20A N5A C16A C17A -0.4(3) . . . . ?
Cu1A N5A C16A C17A 176.98(18) . . . . ?
C20A N5A C16A C1A 177.67(19) . . . . ?
Cu1A N5A C16A C1A -5.0(2) . . . . ?
N1A C1A C16A N5A 65.7(3) . . . . ?
N3A C1A C16A N5A -60.5(3) . . . . ?
N1A C1A C16A C17A -116.1(2) . . . . ?
N3A C1A C16A C17A 117.6(2) . . . . ?
C20B N5B C16B C17B 1.3(3) . . . . ?
Cu1B N5B C16B C17B -177.52(18) . . . . ?
C20B N5B C16B C1B -177.50(19) . . . . ?
Cu1B N5B C16B C1B 3.7(3) . . . . ?
N1B C1B C16B N5B -65.4(3) . . . . ?
N3B C1B C16B N5B 61.7(3) . . . . ?
N1B C1B C16B C17B 115.8(2) . . . . ?
N3B C1B C16B C17B -117.2(2) . . . . ?
C20C N5C C16C C17C -0.3(3) . . . . ?
Cu1C N5C C16C C17C -178.93(18) . . . . ?
C20C N5C C16C C1C 179.48(19) . . . . ?
Cu1C N5C C16C C1C 0.8(2) . . . . ?
N5 C16 C17 C18 -1.3(3) . . . . ?
C1 C16 C17 C18 -178.6(2) . . . . ?
N5A C16A C17A C18A 0.1(4) . . . . ?
C1A C16A C17A C18A -177.9(2) . . . . ?
N5B C16B C17B C18B -2.4(4) . . . . ?
C1B C16B C17B C18B 176.3(2) . . . . ?
N5C C16C C17C C18C 0.4(4) . . . . ?
C1C C16C C17C C18C -179.4(2) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C16A C17A C18A C19A -0.1(4) . . . . ?
C16B C17B C18B C19B 1.7(4) . . . . ?
C16C C17C C18C C19C 0.1(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C17A C18A C19A C20A 0.4(4) . . . . ?
C17B C18B C19B C20B 0.1(4) . . . . ?
C17C C18C C19C C20C -0.6(4) . . . . ?
C16 N5 C20 C19 -0.8(3) . . . . ?
Cu1 N5 C20 C19 173.18(16) . . . . ?
C16 N5 C20 C21 -179.10(18) . . . . ?
Cu1 N5 C20 C21 -5.2(3) . . . . ?
C18 C19 C20 N5 0.7(3) . . . . ?
C18 C19 C20 C21 179.0(2) . . . . ?
C16A N5A C20A C19A 0.6(3) . . . . ?
Cu1A N5A C20A C19A -176.25(16) . . . . ?
C16A N5A C20A C21A -179.57(18) . . . . ?
Cu1A N5A C20A C21A 3.5(3) . . . . ?
C18A C19A C20A N5A -0.7(3) . . . . ?
C18A C19A C20A C21A 179.5(2) . . . . ?
C16B N5B C20B C19B 0.6(3) . . . . ?
Cu1B N5B C20B C19B 179.16(16) . . . . ?
C16B N5B C20B C21B -177.02(19) . . . . ?
Cu1B N5B C20B C21B 1.5(3) . . . . ?
C18B C19B C20B N5B -1.3(3) . . . . ?
C18B C19B C20B C21B 176.3(2) . . . . ?
C16C N5C C20C C19C -0.3(3) . . . . ?
Cu1C N5C C20C C19C 178.12(16) . . . . ?
C16C N5C C20C C21C -179.82(19) . . . . ?
Cu1C N5C C20C C21C -1.4(3) . . . . ?
C18C C19C C20C N5C 0.8(4) . . . . ?
C18C C19C C20C C21C -179.7(2) . . . . ?
N5 C20 C21 C21 96.8(3) . . . 2_666 ?
C19 C20 C21 C21 -81.6(3) . . . 2_666 ?
N5A C20A C21A C21A -92.8(3) . . . 2_765 ?
C19A C20A C21A C21A 87.0(3) . . . 2_765 ?
N5B C20B C21B C21B 87.7(3) . . . 2_655 ?
C19B C20B C21B C21B -89.9(3) . . . 2_655 ?
N5C C20C C21C C21C 92.1(3) . . . 2_576 ?
C19C C20C C21C C21C -87.4(3) . . . 2_576 ?
C2C N1C C1C N3C -116.4(2) . . . . ?
N2C N1C C1C N3C 59.6(2) . . . . ?
C2C N1C C1C C16C 116.6(2) . . . . ?
N2C N1C C1C C16C -67.5(2) . . . . ?
C9C N3C C1C N1C 115.3(2) . . . . ?
N4C N3C C1C N1C -64.8(2) . . . . ?
C9C N3C C1C C16C -117.3(2) . . . . ?
N4C N3C C1C C16C 62.6(3) . . . . ?
N5C C16C C1C N1C 62.4(3) . . . . ?
C17C C16C C1C N1C -117.8(2) . . . . ?
N5C C16C C1C N3C -63.8(3) . . . . ?
C17C C16C C1C N3C 116.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Cl1B 1.00 2.56 3.550(2) 168.9 1_565 yes
C1A H1A Cl1C 1.00 2.52 3.449(2) 154.9 2_666 yes
C1B H1B Cl1 1.00 2.49 3.492(2) 175.6 . yes
C2A H2A Cl1C 0.95 2.72 3.480(3) 137.2 2_666 yes
C9C H9C Cl1A 0.95 2.75 3.479(3) 133.6 2_665 yes
C17 H17 Cl1B 0.95 2.76 3.631(3) 152.8 1_565 yes
C19 H19 Cl1 0.95 2.62 3.482(3) 150.9 2_666 yes
C19A H19A Cl1A 0.95 2.62 3.464(3) 148.0 2_765 yes
C19B H19B Cl1B 0.95 2.64 3.425(3) 139.7 2_655 yes
C19C H19C Cl1C 0.95 2.64 3.474(3) 146.7 2_576 yes
C1C H1C Cl1A 1.00 2.54 3.453(2) 151.6 2_665 yes

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.052


####################################################################### 
# 
# 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_C4
_database_code_depnum_ccdc_archive 'CCDC 2220009'
loop_
_audit_author_name
_audit_author_address
'Alexander Hoffmann'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H62 Cu2 N12, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H66 Cl4 Cu2 F12 N12 P2'
_chemical_formula_weight         1369.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.656(2)
_cell_length_b                   15.290(3)
_cell_length_c                   17.087(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.29(3)
_cell_angle_gamma                90
_cell_volume                     3044.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43353
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      33.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.008
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_correction_T_min  0.3283
_exptl_absorpt_correction_T_max  0.6745
_exptl_absorpt_special_details   ?
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1221 frames, detector distance = 60 mm
;
_diffrn_reflns_number            63450
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7359
_reflns_number_gt                6265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0098P)²+12.6144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7359
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20995(4) 0.12506(3) 0.60392(3) 0.01687(11) Uani 1 1 d . . . . .
Cl1 Cl 0.14324(12) 0.78481(8) 0.54747(9) 0.0450(3) Uani 1 1 d . . . . .
P1 P 0.29072(9) 0.52061(7) 0.37537(6) 0.0194(2) Uani 1 1 d . . . . .
F1 F 0.2300(3) 0.50545(18) 0.29214(15) 0.0377(7) Uani 1 1 d . . . . .
N1 N 0.1558(3) 0.3051(2) 0.56847(18) 0.0163(6) Uani 1 1 d . . . . .
C1 C 0.2285(3) 0.2829(2) 0.5032(2) 0.0166(7) Uani 1 1 d . . . . .
H1 H 0.234229 0.336229 0.469650 0.020 Uiso 1 1 calc R U . . .
Cl2 Cl 0.07959(16) 0.61401(9) 0.60398(11) 0.0633(5) Uani 1 1 d . . . . .
F2 F 0.3504(2) 0.53553(18) 0.45944(14) 0.0333(6) Uani 1 1 d . . . . .
N2 N 0.1369(3) 0.2472(2) 0.62660(18) 0.0159(6) Uani 1 1 d . . . . .
C2 C 0.0994(3) 0.3813(3) 0.5801(2) 0.0228(8) Uani 1 1 d . . . . .
H2 H 0.100407 0.431545 0.547389 0.027 Uiso 1 1 calc R U . . .
F3 F 0.1718(2) 0.50012(19) 0.41743(17) 0.0373(6) Uani 1 1 d . . . . .
N3 N 0.3436(3) 0.2618(2) 0.53114(18) 0.0181(6) Uani 1 1 d . . . . .
C3 C 0.0408(3) 0.3720(3) 0.6479(3) 0.0247(8) Uani 1 1 d . . . . .
H3 H -0.007415 0.414013 0.671563 0.030 Uiso 1 1 calc R U . . .
F4 F 0.3231(2) 0.41801(16) 0.38011(15) 0.0326(6) Uani 1 1 d . . . . .
N4 N 0.3647(3) 0.1863(2) 0.57157(18) 0.0163(6) Uani 1 1 d . . . . .
C4 C 0.0662(3) 0.2879(2) 0.6756(2) 0.0182(7) Uani 1 1 d . . . . .
F5 F 0.2573(2) 0.62207(16) 0.37104(15) 0.0280(5) Uani 1 1 d . . . . .
N5 N 0.1489(3) 0.1354(2) 0.48669(17) 0.0157(6) Uani 1 1 d . . . . .
C5 C 0.0214(3) 0.2412(3) 0.7471(2) 0.0236(8) Uani 1 1 d . . . . .
F6 F 0.4098(2) 0.54001(17) 0.33402(15) 0.0314(6) Uani 1 1 d . . . . .
C6 C 0.1205(4) 0.2046(3) 0.7976(2) 0.0296(9) Uani 1 1 d . . . . .
H6A H 0.089519 0.169523 0.840259 0.044 Uiso 1 1 calc R U . . .
H6B H 0.165881 0.253004 0.819545 0.044 Uiso 1 1 calc R U . . .
H6C H 0.169363 0.167760 0.765305 0.044 Uiso 1 1 calc R U . . .
C7 C -0.0558(4) 0.1663(3) 0.7171(3) 0.0370(11) Uani 1 1 d . . . . .
H7A H -0.086931 0.134557 0.761727 0.055 Uiso 1 1 calc R U . . .
H7B H -0.010673 0.126124 0.685378 0.055 Uiso 1 1 calc R U . . .
H7C H -0.119083 0.190353 0.685084 0.055 Uiso 1 1 calc R U . . .
C8 C -0.0477(5) 0.3045(4) 0.7967(3) 0.0435(13) Uani 1 1 d . . . . .
H8A H -0.075036 0.274076 0.843177 0.065 Uiso 1 1 calc R U . . .
H8B H -0.113460 0.326440 0.765840 0.065 Uiso 1 1 calc R U . . .
H8C H 0.001240 0.353726 0.812955 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4389(3) 0.3100(3) 0.5224(2) 0.0259(9) Uani 1 1 d . . . . .
H9 H 0.444187 0.364765 0.496449 0.031 Uiso 1 1 calc R U . . .
C10 C 0.5266(4) 0.2649(3) 0.5579(3) 0.0290(9) Uani 1 1 d . . . . .
H10 H 0.604861 0.282025 0.561793 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4779(3) 0.1880(3) 0.5875(2) 0.0190(7) Uani 1 1 d . . . . .
C12 C 0.5394(3) 0.1179(3) 0.6342(2) 0.0228(8) Uani 1 1 d . . . . .
C16 C 0.1786(3) 0.2102(3) 0.4520(2) 0.0172(7) Uani 1 1 d . . . . .
C17 C 0.1706(3) 0.2237(3) 0.3722(2) 0.0212(8) Uani 1 1 d . . . . .
H17 H 0.191292 0.278308 0.350111 0.025 Uiso 1 1 calc R U . . .
C18 C 0.1315(3) 0.1554(3) 0.3249(2) 0.0254(9) Uani 1 1 d . . . . .
H18 H 0.127782 0.161454 0.269605 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0981(3) 0.0789(3) 0.3603(2) 0.0219(8) Uani 1 1 d . . . . .
H19 H 0.070618 0.031565 0.329198 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1045(3) 0.0705(2) 0.4417(2) 0.0179(7) Uani 1 1 d . . . . .
C21 C 0.0594(3) -0.0089(2) 0.4831(2) 0.0186(7) Uani 1 1 d . . . . .
H21A H 0.113467 -0.025568 0.526090 0.022 Uiso 1 1 calc R U . . .
H21B H 0.053989 -0.058439 0.445930 0.022 Uiso 1 1 calc R U . . .
C31 C 0.1608(4) -0.1046(3) 0.7645(3) 0.0336(11) Uani 1 1 d . . . . .
H31A H 0.138357 -0.156994 0.734843 0.050 Uiso 1 1 calc R U . . .
H31B H 0.099875 -0.089302 0.800688 0.050 Uiso 1 1 calc R U . . .
H31C H 0.231992 -0.116254 0.794294 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1789(3) -0.0317(3) 0.7102(2) 0.0226(8) Uani 1 1 d . . . . .
N33 N 0.1927(3) 0.0246(2) 0.6685(2) 0.0210(7) Uani 1 1 d . . . . .
C41 C 0.1613(4) 0.6714(3) 0.5367(3) 0.0329(10) Uani 1 1 d . . . . .
H41A H 0.137809 0.653875 0.482890 0.039 Uiso 1 1 calc R U . . .
H41B H 0.243303 0.656299 0.544609 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6637(7) 0.1347(7) 0.6360(6) 0.032(2) Uani 0.493(7) 1 d . . P A 1
H13A H 0.703452 0.086262 0.662711 0.048 Uiso 0.493(7) 1 calc R U P A 1
H13B H 0.679605 0.189318 0.664167 0.048 Uiso 0.493(7) 1 calc R U P A 1
H13C H 0.690992 0.139510 0.582334 0.048 Uiso 0.493(7) 1 calc R U P A 1
C14 C 0.5124(8) 0.0306(6) 0.5866(5) 0.029(2) Uani 0.493(7) 1 d . . P A 1
H14A H 0.555301 -0.018118 0.610359 0.043 Uiso 0.493(7) 1 calc R U P A 1
H14B H 0.535149 0.037977 0.532179 0.043 Uiso 0.493(7) 1 calc R U P A 1
H14C H 0.429969 0.018129 0.588096 0.043 Uiso 0.493(7) 1 calc R U P A 1
C15 C 0.4873(8) 0.1114(7) 0.7145(5) 0.030(2) Uani 0.493(7) 1 d . . P A 1
H15A H 0.525481 0.064608 0.744443 0.045 Uiso 0.493(7) 1 calc R U P A 1
H15B H 0.405225 0.098246 0.708836 0.045 Uiso 0.493(7) 1 calc R U P A 1
H15C H 0.497456 0.167053 0.742263 0.045 Uiso 0.493(7) 1 calc R U P A 1
C13' C 0.5940(7) 0.1680(6) 0.7092(5) 0.0262(19) Uani 0.507(7) 1 d . . P A 2
H13D H 0.634139 0.125826 0.743188 0.039 Uiso 0.507(7) 1 calc R U P A 2
H13E H 0.532621 0.196214 0.738299 0.039 Uiso 0.507(7) 1 calc R U P A 2
H13F H 0.648291 0.212454 0.691736 0.039 Uiso 0.507(7) 1 calc R U P A 2
C14' C 0.4676(7) 0.0448(5) 0.6655(5) 0.0260(19) Uani 0.507(7) 1 d . . P A 2
H14D H 0.517318 0.002342 0.692662 0.039 Uiso 0.507(7) 1 calc R U P A 2
H14E H 0.426508 0.015824 0.622047 0.039 Uiso 0.507(7) 1 calc R U P A 2
H14F H 0.412142 0.068479 0.702175 0.039 Uiso 0.507(7) 1 calc R U P A 2
C15' C 0.6451(8) 0.0809(7) 0.5919(6) 0.033(2) Uani 0.507(7) 1 d . . P A 2
H15D H 0.687480 0.041350 0.627175 0.050 Uiso 0.507(7) 1 calc R U P A 2
H15E H 0.695172 0.129184 0.576628 0.050 Uiso 0.507(7) 1 calc R U P A 2
H15F H 0.619457 0.048756 0.545034 0.050 Uiso 0.507(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N33 1.905(3) . ?
Cu1 N2 2.091(3) . ?
Cu1 N5 2.116(3) . ?
Cu1 N4 2.117(3) . ?
Cl1 C41 1.757(5) . ?
P1 F1 1.591(3) . ?
P1 F2 1.599(3) . ?
P1 F6 1.599(3) . ?
P1 F5 1.601(3) . ?
P1 F3 1.607(3) . ?
P1 F4 1.615(3) . ?
N1 N2 1.353(4) . ?
N1 C2 1.355(5) . ?
N1 C1 1.456(5) . ?
C1 N3 1.450(5) . ?
C1 C16 1.521(5) . ?
C1 H1 1.0000 . ?
Cl2 C41 1.745(5) . ?
N2 C4 1.342(5) . ?
C2 C3 1.367(6) . ?
C2 H2 0.9500 . ?
N3 C9 1.344(5) . ?
N3 N4 1.365(4) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
N4 C11 1.341(5) . ?
C4 C5 1.518(5) . ?
N5 C16 1.337(5) . ?
N5 C20 1.351(5) . ?
C5 C8 1.528(6) . ?
C5 C6 1.532(6) . ?
C5 C7 1.537(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.364(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.508(5) . ?
C12 C13 1.471(9) . ?
C12 C14' 1.503(9) . ?
C12 C15 1.517(9) . ?
C12 C15' 1.550(9) . ?
C12 C14 1.591(10) . ?
C12 C13' 1.611(9) . ?
C16 C17 1.381(5) . ?
C17 C18 1.390(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.506(5) . ?
C21 C21 1.535(7) 3_556 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C31 C32 1.470(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N33 1.131(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 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
N33 Cu1 N2 124.31(13) . . ?
N33 Cu1 N5 124.83(13) . . ?
N2 Cu1 N5 88.80(12) . . ?
N33 Cu1 N4 127.57(13) . . ?
N2 Cu1 N4 90.34(12) . . ?
N5 Cu1 N4 89.44(12) . . ?
F1 P1 F2 179.37(17) . . ?
F1 P1 F6 90.29(16) . . ?
F2 P1 F6 90.34(15) . . ?
F1 P1 F5 89.83(15) . . ?
F2 P1 F5 90.21(14) . . ?
F6 P1 F5 90.71(14) . . ?
F1 P1 F3 90.03(16) . . ?
F2 P1 F3 89.34(16) . . ?
F6 P1 F3 179.31(17) . . ?
F5 P1 F3 89.89(15) . . ?
F1 P1 F4 90.13(15) . . ?
F2 P1 F4 89.82(15) . . ?
F6 P1 F4 89.89(14) . . ?
F5 P1 F4 179.40(16) . . ?
F3 P1 F4 89.51(15) . . ?
N2 N1 C2 111.6(3) . . ?
N2 N1 C1 121.1(3) . . ?
C2 N1 C1 127.3(3) . . ?
N3 C1 N1 110.5(3) . . ?
N3 C1 C16 111.4(3) . . ?
N1 C1 C16 112.9(3) . . ?
N3 C1 H1 107.2 . . ?
N1 C1 H1 107.2 . . ?
C16 C1 H1 107.2 . . ?
C4 N2 N1 105.4(3) . . ?
C4 N2 Cu1 142.1(3) . . ?
N1 N2 Cu1 112.0(2) . . ?
N1 C2 C3 106.7(3) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
C9 N3 N4 112.3(3) . . ?
C9 N3 C1 127.1(3) . . ?
N4 N3 C1 120.6(3) . . ?
C2 C3 C4 106.1(4) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
C11 N4 N3 104.6(3) . . ?
C11 N4 Cu1 142.7(3) . . ?
N3 N4 Cu1 111.2(2) . . ?
N2 C4 C3 110.2(3) . . ?
N2 C4 C5 120.7(3) . . ?
C3 C4 C5 129.1(4) . . ?
C16 N5 C20 118.4(3) . . ?
C16 N5 Cu1 113.4(2) . . ?
C20 N5 Cu1 126.8(3) . . ?
C4 C5 C8 110.1(4) . . ?
C4 C5 C6 110.9(3) . . ?
C8 C5 C6 108.6(4) . . ?
C4 C5 C7 107.0(3) . . ?
C8 C5 C7 110.2(4) . . ?
C6 C5 C7 110.1(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 106.7(4) . . ?
N3 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
C9 C10 C11 106.1(4) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 H10 126.9 . . ?
N4 C11 C10 110.3(3) . . ?
N4 C11 C12 123.2(3) . . ?
C10 C11 C12 126.4(4) . . ?
C13 C12 C11 110.1(5) . . ?
C14' C12 C11 117.1(4) . . ?
C13 C12 C15 114.0(6) . . ?
C11 C12 C15 109.3(5) . . ?
C14' C12 C15' 110.4(6) . . ?
C11 C12 C15' 112.7(5) . . ?
C13 C12 C14 109.9(6) . . ?
C11 C12 C14 103.9(4) . . ?
C15 C12 C14 109.1(6) . . ?
C14' C12 C13' 106.5(5) . . ?
C11 C12 C13' 104.9(4) . . ?
C15' C12 C13' 104.0(5) . . ?
N5 C16 C17 123.6(3) . . ?
N5 C16 C1 118.0(3) . . ?
C17 C16 C1 118.3(3) . . ?
C16 C17 C18 118.4(4) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N5 C20 C19 120.6(4) . . ?
N5 C20 C21 117.2(3) . . ?
C19 C20 C21 122.1(3) . . ?
C20 C21 C21 111.2(4) . 3_556 ?
C20 C21 H21A 109.4 . . ?
C21 C21 H21A 109.4 3_556 . ?
C20 C21 H21B 109.4 . . ?
C21 C21 H21B 109.4 3_556 . ?
H21A C21 H21B 108.0 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N33 C32 C31 179.8(5) . . ?
C32 N33 Cu1 175.6(4) . . ?
Cl2 C41 Cl1 111.0(3) . . ?
Cl2 C41 H41A 109.4 . . ?
Cl1 C41 H41A 109.4 . . ?
Cl2 C41 H41B 109.4 . . ?
Cl1 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 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
N2 N1 C1 N3 -59.8(4) . . . . ?
C2 N1 C1 N3 120.6(4) . . . . ?
N2 N1 C1 C16 65.7(4) . . . . ?
C2 N1 C1 C16 -113.9(4) . . . . ?
C2 N1 N2 C4 0.5(4) . . . . ?
C1 N1 N2 C4 -179.2(3) . . . . ?
C2 N1 N2 Cu1 174.3(2) . . . . ?
C1 N1 N2 Cu1 -5.3(4) . . . . ?
N2 N1 C2 C3 -0.6(4) . . . . ?
C1 N1 C2 C3 179.0(3) . . . . ?
N1 C1 N3 C9 -109.0(4) . . . . ?
C16 C1 N3 C9 124.6(4) . . . . ?
N1 C1 N3 N4 70.7(4) . . . . ?
C16 C1 N3 N4 -55.7(4) . . . . ?
N1 C2 C3 C4 0.5(4) . . . . ?
C9 N3 N4 C11 -0.6(4) . . . . ?
C1 N3 N4 C11 179.6(3) . . . . ?
C9 N3 N4 Cu1 168.6(3) . . . . ?
C1 N3 N4 Cu1 -11.1(4) . . . . ?
N1 N2 C4 C3 -0.1(4) . . . . ?
Cu1 N2 C4 C3 -170.8(3) . . . . ?
N1 N2 C4 C5 177.4(3) . . . . ?
Cu1 N2 C4 C5 6.7(6) . . . . ?
C2 C3 C4 N2 -0.3(4) . . . . ?
C2 C3 C4 C5 -177.5(4) . . . . ?
N2 C4 C5 C8 174.6(4) . . . . ?
C3 C4 C5 C8 -8.4(6) . . . . ?
N2 C4 C5 C6 54.4(5) . . . . ?
C3 C4 C5 C6 -128.6(4) . . . . ?
N2 C4 C5 C7 -65.6(5) . . . . ?
C3 C4 C5 C7 111.4(5) . . . . ?
N4 N3 C9 C10 0.2(5) . . . . ?
C1 N3 C9 C10 180.0(4) . . . . ?
N3 C9 C10 C11 0.2(5) . . . . ?
N3 N4 C11 C10 0.8(4) . . . . ?
Cu1 N4 C11 C10 -162.6(3) . . . . ?
N3 N4 C11 C12 178.0(3) . . . . ?
Cu1 N4 C11 C12 14.6(7) . . . . ?
C9 C10 C11 N4 -0.6(5) . . . . ?
C9 C10 C11 C12 -177.8(4) . . . . ?
N4 C11 C12 C13 175.4(5) . . . . ?
C10 C11 C12 C13 -7.8(7) . . . . ?
N4 C11 C12 C14' -1.7(7) . . . . ?
C10 C11 C12 C14' 175.1(5) . . . . ?
N4 C11 C12 C15 -58.6(6) . . . . ?
C10 C11 C12 C15 118.2(6) . . . . ?
N4 C11 C12 C15' 128.1(5) . . . . ?
C10 C11 C12 C15' -55.2(7) . . . . ?
N4 C11 C12 C14 57.8(6) . . . . ?
C10 C11 C12 C14 -125.5(5) . . . . ?
N4 C11 C12 C13' -119.5(5) . . . . ?
C10 C11 C12 C13' 57.3(6) . . . . ?
C20 N5 C16 C17 -2.5(5) . . . . ?
Cu1 N5 C16 C17 165.5(3) . . . . ?
C20 N5 C16 C1 -180.0(3) . . . . ?
Cu1 N5 C16 C1 -12.0(4) . . . . ?
N3 C1 C16 N5 71.5(4) . . . . ?
N1 C1 C16 N5 -53.5(4) . . . . ?
N3 C1 C16 C17 -106.1(4) . . . . ?
N1 C1 C16 C17 128.9(4) . . . . ?
N5 C16 C17 C18 -1.2(6) . . . . ?
C1 C16 C17 C18 176.2(4) . . . . ?
C16 C17 C18 C19 2.6(6) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C16 N5 C20 C19 4.8(5) . . . . ?
Cu1 N5 C20 C19 -161.4(3) . . . . ?
C16 N5 C20 C21 -173.2(3) . . . . ?
Cu1 N5 C20 C21 20.6(5) . . . . ?
C18 C19 C20 N5 -3.4(6) . . . . ?
C18 C19 C20 C21 174.5(4) . . . . ?
N5 C20 C21 C21 78.0(5) . . . 3_556 ?
C19 C20 C21 C21 -100.0(5) . . . 3_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 F4 1.00 2.25 3.164(4) 151.9 . yes
C9 H9 F4 0.95 2.55 3.211(5) 127.2 . yes
C10 H10 F5 0.95 2.44 3.266(5) 145.0 3_666 yes
C31 H31B F6 0.98 2.42 3.332(5) 154.5 4_566 yes
C41 H41A F5 0.99 2.44 3.159(5) 129.1 . yes

_refine_diff_density_max         0.665
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.106

