# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

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

data_ms_tkg33
_database_code_depnum_ccdc_archive 'CCDC 2362330'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
mstollen@kennesaw.edu
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H47 Cu3 N6'
_chemical_formula_sum            'C34 H47 Cu3 N6'
_chemical_formula_weight         730.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6701(10)
_cell_length_b                   12.8540(15)
_cell_length_c                   15.977(2)
_cell_angle_alpha                88.712(4)
_cell_angle_beta                 86.426(4)
_cell_angle_gamma                71.457(4)
_cell_volume                     1684.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5033
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      25.740
_cell_measurement_theta_min      2.554
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1199 before and 0.0545 after correction.
 
For component 2:
 wR2(int) was 0.0941 before and 0.0584 after correction.
 The Ratio of minimum to maximum transmission is 0.87.

Final HKLF 4 output contains 46087 reflections, Rint = 0.0786
 (29613 with I > 3sig(I), Rint = 0.0669)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             760
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19251
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.853
_diffrn_reflns_theta_min         2.482
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Quest (PHOTON III)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Bruker QUEST Mo-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15469
_reflns_number_total             19251
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX 4 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         19251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1135P)²+8.2249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2074
_refine_special_details          
;
Several crystals were tried and found all of them were twinned/cracked. 
The best among them were used for final data collection. 
Data was integrated including both the components of the twin. TWINABS 
was used for absorption correction as well as to generate the hkl files:
hklf4 with non-overlapping peaks and hklf5 with all the reflections
including both twin components. While the former was used for structure 
solution, the latter was used for final least squares refinement.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.575(2)
 0.425(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C21(H21), C22(H22), C23(H23), C28(H28), C30(H30)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,
 H25C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79256(10) 0.57552(9) 0.68398(7) 0.0146(3) Uani 1 1 d . . . . .
Cu2 Cu 0.61663(10) 0.76112(7) 0.75098(8) 0.0139(2) Uani 1 1 d . . . . .
Cu3 Cu 0.62045(10) 0.57065(9) 0.81106(7) 0.0145(3) Uani 1 1 d . . . . .
N1 N 0.8503(7) 0.6671(7) 0.5984(5) 0.0147(16) Uani 1 1 d . . . . .
N2 N 0.6014(7) 0.7918(6) 0.6369(5) 0.0142(15) Uani 1 1 d . . . . .
N3 N 0.4157(7) 0.9754(6) 0.6380(5) 0.0157(16) Uani 1 1 d . . . . .
N4 N 0.6013(7) 0.9715(7) 0.8710(5) 0.0177(17) Uani 1 1 d . . . . .
N5 N 0.6042(7) 0.7843(7) 0.8666(5) 0.0162(16) Uani 1 1 d . . . . .
N6 N 0.4767(7) 0.6547(6) 0.8989(4) 0.0133(15) Uani 1 1 d . . . . .
C1 C 0.9882(9) 0.6342(8) 0.5467(6) 0.019(2) Uani 1 1 d . . . . .
C2 C 1.0015(9) 0.6867(8) 0.4726(6) 0.018(2) Uani 1 1 d . . . . .
H2 H 1.098283 0.662356 0.437223 0.022 Uiso 1 1 calc R U . . .
C3 C 0.8708(9) 0.7771(8) 0.4492(6) 0.019(2) Uani 1 1 d . . . . .
H3 H 0.876808 0.812442 0.396822 0.023 Uiso 1 1 calc R U . . .
C4 C 0.7354(9) 0.8138(8) 0.5017(6) 0.0174(19) Uani 1 1 d . . . . .
H4 H 0.647312 0.875777 0.486725 0.021 Uiso 1 1 calc R U . . .
C5 C 0.7264(8) 0.7591(7) 0.5792(5) 0.0124(17) Uani 1 1 d . . . . .
C6 C 1.1242(9) 0.5406(8) 0.5773(7) 0.025(2) Uani 1 1 d . . . . .
H6A H 1.171736 0.564903 0.624228 0.037 Uiso 1 1 calc R U . . .
H6B H 1.207960 0.514369 0.531707 0.037 Uiso 1 1 calc R U . . .
H6C H 1.082509 0.480982 0.596033 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4542(8) 0.8744(8) 0.6185(5) 0.0142(18) Uani 1 1 d . . . . .
C8 C 0.3243(8) 0.8312(8) 0.5836(6) 0.0165(19) Uani 1 1 d . . . . .
C9 C 0.1969(9) 0.9214(9) 0.5386(7) 0.025(2) Uani 1 1 d . . . . .
H9A H 0.147968 0.983408 0.576700 0.037 Uiso 1 1 calc R U . . .
H9B H 0.111980 0.892832 0.520864 0.037 Uiso 1 1 calc R U . . .
H9C H 0.249041 0.946015 0.489240 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2399(10) 0.7926(8) 0.6610(6) 0.022(2) Uani 1 1 d . . . . .
H10A H 0.320256 0.733220 0.689476 0.033 Uiso 1 1 calc R U . . .
H10B H 0.153315 0.765977 0.642804 0.033 Uiso 1 1 calc R U . . .
H10C H 0.192828 0.854179 0.699694 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3986(9) 0.7337(8) 0.5246(6) 0.020(2) Uani 1 1 d . . . . .
H11A H 0.462319 0.754957 0.478359 0.030 Uiso 1 1 calc R U . . .
H11B H 0.311360 0.711516 0.501981 0.030 Uiso 1 1 calc R U . . .
H11C H 0.469835 0.672298 0.555548 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5316(8) 1.0187(8) 0.6773(6) 0.0163(18) Uani 1 1 d . . . . .
H12A H 0.567114 1.067779 0.637408 0.020 Uiso 1 1 calc R U . . .
H12B H 0.629086 0.957270 0.691513 0.020 Uiso 1 1 calc R U . . .
C13 C 0.4519(9) 1.0819(6) 0.7566(7) 0.0194(16) Uani 1 1 d . . . . .
H13A H 0.339806 1.127832 0.745007 0.023 Uiso 1 1 calc R U . . .
H13B H 0.513253 1.131902 0.770150 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4437(9) 1.0099(8) 0.8335(6) 0.0192(19) Uani 1 1 d . . . . .
H14A H 0.359598 1.052571 0.875245 0.023 Uiso 1 1 calc R U . . .
H14B H 0.412404 0.946067 0.816521 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6663(8) 0.8694(7) 0.8868(5) 0.0130(17) Uani 1 1 d . . . . .
C16 C 0.8376(8) 0.8307(8) 0.9192(6) 0.0164(19) Uani 1 1 d . . . . .
C17 C 0.9571(10) 0.7840(9) 0.8439(7) 0.026(2) Uani 1 1 d . . . . .
H17A H 0.929875 0.723273 0.819366 0.039 Uiso 1 1 calc R U . . .
H17B H 1.068521 0.757125 0.862596 0.039 Uiso 1 1 calc R U . . .
H17C H 0.949156 0.841691 0.801718 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8837(10) 0.9239(9) 0.9567(6) 0.023(2) Uani 1 1 d . . . . .
H18A H 0.877558 0.980981 0.914191 0.035 Uiso 1 1 calc R U . . .
H18B H 0.995051 0.895619 0.975340 0.035 Uiso 1 1 calc R U . . .
H18C H 0.808204 0.954938 1.004668 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8543(10) 0.7400(10) 0.9859(7) 0.027(2) Uani 1 1 d . . . . .
H19A H 0.776378 0.768527 1.033503 0.040 Uiso 1 1 calc R U . . .
H19B H 0.965345 0.716340 1.005190 0.040 Uiso 1 1 calc R U . . .
H19C H 0.831927 0.677426 0.961452 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5094(8) 0.7475(8) 0.9216(5) 0.0133(18) Uani 1 1 d . . . . .
C21 C 0.4418(8) 0.8000(8) 0.9988(6) 0.0156(18) Uani 1 1 d . . . . .
H21 H 0.466046 0.863128 1.015794 0.019 Uiso 1 1 calc R U . . .
C22 C 0.3417(8) 0.7581(8) 1.0480(6) 0.0188(19) Uani 1 1 d . . . . .
H22 H 0.297414 0.791642 1.100285 0.023 Uiso 1 1 calc R U . . .
C23 C 0.3035(9) 0.6669(8) 1.0225(6) 0.020(2) Uani 1 1 d . . . . .
H23 H 0.231330 0.639282 1.056523 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3702(8) 0.6177(8) 0.9488(5) 0.0154(18) Uani 1 1 d . . . . .
C25 C 0.3299(9) 0.5217(8) 0.9151(6) 0.022(2) Uani 1 1 d . . . . .
H25A H 0.270360 0.543944 0.864100 0.033 Uiso 1 1 calc R U . . .
H25B H 0.262106 0.496938 0.957298 0.033 Uiso 1 1 calc R U . . .
H25C H 0.430828 0.461672 0.901998 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7658(8) 0.4451(6) 0.7450(6) 0.0176(16) Uani 1 1 d . . . . .
C27 C 0.9130(8) 0.3827(8) 0.7803(6) 0.0173(19) Uani 1 1 d . . . . .
C28 C 0.9617(9) 0.2689(8) 0.7772(6) 0.0188(19) Uani 1 1 d . . . . .
H28 H 1.060704 0.227890 0.800965 0.023 Uiso 1 1 calc R U . . .
C29 C 0.8696(9) 0.2128(7) 0.7404(6) 0.0208(19) Uani 1 1 d . . . . .
C30 C 0.7266(9) 0.2730(8) 0.7055(6) 0.021(2) Uani 1 1 d . . . . .
H30 H 0.663483 0.235685 0.679813 0.025 Uiso 1 1 calc R U . . .
C31 C 0.6724(8) 0.3880(8) 0.7070(5) 0.0154(18) Uani 1 1 d . . . . .
C32 C 0.5162(10) 0.4468(10) 0.6669(7) 0.028(2) Uani 1 1 d . . . . .
H32A H 0.477493 0.523618 0.684919 0.042 Uiso 1 1 calc R U . . .
H32B H 0.433997 0.411650 0.683827 0.042 Uiso 1 1 calc R U . . .
H32C H 0.535011 0.443571 0.605742 0.042 Uiso 1 1 calc R U . . .
C33 C 0.9253(12) 0.0894(7) 0.7379(7) 0.031(2) Uani 1 1 d . . . . .
H33A H 1.036366 0.060711 0.756927 0.047 Uiso 1 1 calc R U . . .
H33B H 0.923879 0.064965 0.680393 0.047 Uiso 1 1 calc R U . . .
H33C H 0.852055 0.062086 0.774840 0.047 Uiso 1 1 calc R U . . .
C34 C 1.0180(9) 0.4388(8) 0.8210(6) 0.024(2) Uani 1 1 d . . . . .
H34A H 1.078834 0.467211 0.777475 0.036 Uiso 1 1 calc R U . . .
H34B H 1.094628 0.385952 0.856147 0.036 Uiso 1 1 calc R U . . .
H34C H 0.948639 0.499615 0.855778 0.036 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
Cu1 Cu2 2.6002(14) . ?
Cu1 Cu3 2.4554(11) . ?
Cu1 N1 1.930(7) . ?
Cu1 C26 1.990(8) . ?
Cu2 Cu3 2.6006(14) . ?
Cu2 N2 1.860(7) . ?
Cu2 N5 1.869(8) . ?
Cu3 N6 1.919(7) . ?
Cu3 C26 1.981(9) . ?
N1 C1 1.364(10) . ?
N1 C5 1.365(12) . ?
N2 C5 1.342(10) . ?
N2 C7 1.419(11) . ?
N3 C7 1.275(12) . ?
N3 C12 1.470(10) . ?
N4 C14 1.460(11) . ?
N4 C15 1.279(12) . ?
N5 C15 1.415(11) . ?
N5 C20 1.346(10) . ?
N6 C20 1.373(11) . ?
N6 C24 1.374(10) . ?
C1 C2 1.368(14) . ?
C1 C6 1.489(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.421(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.542(10) . ?
C8 C9 1.526(13) . ?
C8 C10 1.550(12) . ?
C8 C11 1.529(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.524(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.534(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(11) . ?
C16 C17 1.538(12) . ?
C16 C18 1.523(12) . ?
C16 C19 1.539(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.418(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.355(13) . ?
C24 C25 1.504(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.416(11) . ?
C26 C31 1.423(11) . ?
C27 C28 1.389(14) . ?
C27 C34 1.512(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(12) . ?
C29 C30 1.380(13) . ?
C29 C33 1.505(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(13) . ?
C31 C32 1.501(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
Cu3 Cu1 Cu2 61.84(5) . . ?
N1 Cu1 Cu2 84.2(2) . . ?
N1 Cu1 Cu3 145.8(2) . . ?
N1 Cu1 C26 161.8(4) . . ?
C26 Cu1 Cu2 113.5(3) . . ?
C26 Cu1 Cu3 51.6(3) . . ?
Cu1 Cu2 Cu3 56.34(3) . . ?
N2 Cu2 Cu1 77.8(2) . . ?
N2 Cu2 Cu3 121.3(2) . . ?
N2 Cu2 N5 159.7(3) . . ?
N5 Cu2 Cu1 121.7(3) . . ?
N5 Cu2 Cu3 77.8(2) . . ?
Cu1 Cu3 Cu2 61.82(5) . . ?
N6 Cu3 Cu1 146.1(2) . . ?
N6 Cu3 Cu2 84.4(2) . . ?
N6 Cu3 C26 161.6(3) . . ?
C26 Cu3 Cu1 52.0(2) . . ?
C26 Cu3 Cu2 113.8(2) . . ?
C1 N1 Cu1 124.0(6) . . ?
C1 N1 C5 119.8(8) . . ?
C5 N1 Cu1 114.6(5) . . ?
C5 N2 Cu2 124.6(6) . . ?
C5 N2 C7 121.2(7) . . ?
C7 N2 Cu2 112.7(5) . . ?
C7 N3 C12 121.1(7) . . ?
C15 N4 C14 119.9(7) . . ?
C15 N5 Cu2 111.9(5) . . ?
C20 N5 Cu2 123.7(5) . . ?
C20 N5 C15 122.1(7) . . ?
C20 N6 Cu3 115.0(5) . . ?
C20 N6 C24 119.3(7) . . ?
C24 N6 Cu3 124.4(6) . . ?
N1 C1 C2 121.5(8) . . ?
N1 C1 C6 116.1(8) . . ?
C2 C1 C6 122.3(7) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.3(7) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(8) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 119.6(7) . . ?
N2 C5 N1 116.2(8) . . ?
N2 C5 C4 124.1(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 114.6(7) . . ?
N3 C7 N2 125.6(7) . . ?
N3 C7 C8 119.1(7) . . ?
C7 C8 C10 105.7(7) . . ?
C9 C8 C7 111.5(7) . . ?
C9 C8 C10 108.9(7) . . ?
C9 C8 C11 109.5(8) . . ?
C11 C8 C7 112.5(6) . . ?
C11 C8 C10 108.7(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
N3 C12 C13 110.1(6) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C12 C13 C14 114.6(6) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
N4 C14 C13 110.4(6) . . ?
N4 C14 H14A 109.6 . . ?
N4 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 N5 126.0(7) . . ?
N4 C15 C16 118.6(7) . . ?
N5 C15 C16 114.9(7) . . ?
C15 C16 C17 107.2(7) . . ?
C15 C16 C19 111.2(6) . . ?
C17 C16 C19 108.9(8) . . ?
C18 C16 C15 112.4(7) . . ?
C18 C16 C17 108.4(7) . . ?
C18 C16 C19 108.6(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 N6 116.2(8) . . ?
N5 C20 C21 123.8(8) . . ?
N6 C20 C21 120.0(7) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(8) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(9) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
N6 C24 C25 115.6(8) . . ?
C23 C24 N6 121.7(8) . . ?
C23 C24 C25 122.7(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cu3 C26 Cu1 76.4(3) . . ?
C27 C26 Cu1 110.9(5) . . ?
C27 C26 Cu3 117.4(7) . . ?
C27 C26 C31 118.2(7) . . ?
C31 C26 Cu1 116.8(7) . . ?
C31 C26 Cu3 110.2(5) . . ?
C26 C27 C34 120.6(8) . . ?
C28 C27 C26 119.8(7) . . ?
C28 C27 C34 119.6(7) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(7) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C33 120.9(8) . . ?
C30 C29 C28 118.6(7) . . ?
C30 C29 C33 120.5(8) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(8) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C32 122.2(8) . . ?
C30 C31 C26 119.9(7) . . ?
C30 C31 C32 117.9(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Cu1 Cu2 N2 C5 -41.8(7) . . . . ?
Cu1 Cu2 N2 C7 152.0(5) . . . . ?
Cu1 Cu2 N5 C15 117.5(5) . . . . ?
Cu1 Cu2 N5 C20 -79.6(7) . . . . ?
Cu1 N1 C1 C2 160.1(7) . . . . ?
Cu1 N1 C1 C6 -21.8(10) . . . . ?
Cu1 N1 C5 N2 19.7(9) . . . . ?
Cu1 N1 C5 C4 -160.2(6) . . . . ?
Cu1 C26 C27 C28 -139.2(7) . . . . ?
Cu1 C26 C27 C34 40.6(10) . . . . ?
Cu1 C26 C31 C30 136.8(7) . . . . ?
Cu1 C26 C31 C32 -42.5(10) . . . . ?
Cu2 N2 C5 N1 25.7(10) . . . . ?
Cu2 N2 C5 C4 -154.4(7) . . . . ?
Cu2 N2 C7 N3 68.3(9) . . . . ?
Cu2 N2 C7 C8 -102.4(7) . . . . ?
Cu2 N5 C15 N4 68.9(9) . . . . ?
Cu2 N5 C15 C16 -102.2(7) . . . . ?
Cu2 N5 C20 N6 27.8(11) . . . . ?
Cu2 N5 C20 C21 -151.1(7) . . . . ?
Cu3 Cu2 N2 C5 -79.1(7) . . . . ?
Cu3 Cu2 N2 C7 114.7(5) . . . . ?
Cu3 Cu2 N5 C15 154.4(6) . . . . ?
Cu3 Cu2 N5 C20 -42.7(7) . . . . ?
Cu3 N6 C20 N5 17.7(9) . . . . ?
Cu3 N6 C20 C21 -163.4(6) . . . . ?
Cu3 N6 C24 C23 162.5(7) . . . . ?
Cu3 N6 C24 C25 -19.1(10) . . . . ?
Cu3 C26 C27 C28 135.7(7) . . . . ?
Cu3 C26 C27 C34 -44.5(10) . . . . ?
Cu3 C26 C31 C30 -138.6(7) . . . . ?
Cu3 C26 C31 C32 42.0(10) . . . . ?
N1 C1 C2 C3 0.4(13) . . . . ?
N2 Cu2 N5 C15 -44.3(10) . . . . ?
N2 Cu2 N5 C20 118.7(9) . . . . ?
N2 C7 C8 C9 -160.9(7) . . . . ?
N2 C7 C8 C10 80.9(8) . . . . ?
N2 C7 C8 C11 -37.5(10) . . . . ?
N3 C7 C8 C9 27.8(11) . . . . ?
N3 C7 C8 C10 -90.4(10) . . . . ?
N3 C7 C8 C11 151.2(8) . . . . ?
N3 C12 C13 C14 78.9(9) . . . . ?
N4 C15 C16 C17 -98.9(10) . . . . ?
N4 C15 C16 C18 20.0(11) . . . . ?
N4 C15 C16 C19 142.1(9) . . . . ?
N5 Cu2 N2 C5 122.4(9) . . . . ?
N5 Cu2 N2 C7 -43.8(10) . . . . ?
N5 C15 C16 C17 72.9(9) . . . . ?
N5 C15 C16 C18 -168.1(7) . . . . ?
N5 C15 C16 C19 -46.1(10) . . . . ?
N5 C20 C21 C22 177.2(8) . . . . ?
N6 C20 C21 C22 -1.7(12) . . . . ?
C1 N1 C5 N2 -174.1(7) . . . . ?
C1 N1 C5 C4 6.1(11) . . . . ?
C1 C2 C3 C4 2.5(13) . . . . ?
C2 C3 C4 C5 -1.2(13) . . . . ?
C3 C4 C5 N1 -3.1(12) . . . . ?
C3 C4 C5 N2 177.0(8) . . . . ?
C5 N1 C1 C2 -4.8(12) . . . . ?
C5 N1 C1 C6 173.3(7) . . . . ?
C5 N2 C7 N3 -98.5(10) . . . . ?
C5 N2 C7 C8 90.9(9) . . . . ?
C6 C1 C2 C3 -177.5(8) . . . . ?
C7 N2 C5 N1 -169.2(7) . . . . ?
C7 N2 C5 C4 10.7(12) . . . . ?
C7 N3 C12 C13 -128.3(8) . . . . ?
C12 N3 C7 N2 5.1(13) . . . . ?
C12 N3 C7 C8 175.4(7) . . . . ?
C12 C13 C14 N4 78.8(9) . . . . ?
C14 N4 C15 N5 4.1(13) . . . . ?
C14 N4 C15 C16 174.9(7) . . . . ?
C15 N4 C14 C13 -129.3(9) . . . . ?
C15 N5 C20 N6 -170.9(7) . . . . ?
C15 N5 C20 C21 10.2(13) . . . . ?
C20 N5 C15 N4 -94.4(11) . . . . ?
C20 N5 C15 C16 94.5(9) . . . . ?
C20 N6 C24 C23 -3.8(12) . . . . ?
C20 N6 C24 C25 174.6(7) . . . . ?
C20 C21 C22 C23 -1.2(13) . . . . ?
C21 C22 C23 C24 1.6(13) . . . . ?
C22 C23 C24 N6 0.9(13) . . . . ?
C22 C23 C24 C25 -177.4(8) . . . . ?
C24 N6 C20 N5 -174.8(7) . . . . ?
C24 N6 C20 C21 4.1(11) . . . . ?
C26 C27 C28 C29 -0.1(13) . . . . ?
C27 C26 C31 C30 0.3(13) . . . . ?
C27 C26 C31 C32 -179.1(7) . . . . ?
C27 C28 C29 C30 0.5(13) . . . . ?
C27 C28 C29 C33 180.0(9) . . . . ?
C28 C29 C30 C31 -0.5(13) . . . . ?
C29 C30 C31 C26 0.1(13) . . . . ?
C29 C30 C31 C32 179.5(8) . . . . ?
C31 C26 C27 C28 -0.3(13) . . . . ?
C31 C26 C27 C34 179.6(7) . . . . ?
C33 C29 C30 C31 -180.0(8) . . . . ?
C34 C27 C28 C29 -180.0(8) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id MSB_230703_Q_TKG33
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.575(2)
2 0.425(2)

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

data_LH2
_database_code_depnum_ccdc_archive 'CCDC 2373847'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2024-07-26 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H38 N6'
_chemical_formula_weight         422.61

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   7.9087(2)
_cell_length_b                   10.6914(3)
_cell_length_c                   29.7770(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2517.80(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      74.56

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8795
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15607
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         74.610
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5099
_reflns_number_gt                4811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.994

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0560P)²+0.5065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1933 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(15)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5099
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_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
N1 N 0.5136(2) 0.44095(18) 0.40427(6) 0.0220(4) Uani 1 1 d . . . . .
H1 H 0.572(4) 0.510(3) 0.4014(9) 0.033(7) Uiso 1 1 d . . . . .
N2 N 0.9719(2) 0.41909(18) 0.38158(6) 0.0220(4) Uani 1 1 d . . . . .
H2 H 1.060(4) 0.374(3) 0.3766(9) 0.028(7) Uiso 1 1 d . . . . .
N3 N 0.3157(2) 0.34266(17) 0.45290(6) 0.0200(3) Uani 1 1 d . . . . .
N4 N 0.2124(2) 0.21289(16) 0.39573(6) 0.0198(4) Uani 1 1 d . . . . .
N5 N 0.8125(2) 0.59199(18) 0.36970(6) 0.0258(4) Uani 1 1 d . . . . .
N6 N 0.6544(2) 0.6661(2) 0.30749(7) 0.0316(4) Uani 1 1 d . . . . .
C1 C 0.6035(3) 0.3345(2) 0.38505(7) 0.0229(4) Uani 1 1 d . . . . .
H1A H 0.651756 0.358961 0.355654 0.028 Uiso 1 1 calc R U . . .
H1B H 0.522556 0.265398 0.379829 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7457(3) 0.2886(2) 0.41574(7) 0.0255(5) Uani 1 1 d . . . . .
H2A H 0.697051 0.265337 0.445216 0.031 Uiso 1 1 calc R U . . .
H2B H 0.796446 0.212367 0.402492 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8844(3) 0.3853(2) 0.42304(7) 0.0234(4) Uani 1 1 d . . . . .
H3A H 0.833980 0.461495 0.436358 0.028 Uiso 1 1 calc R U . . .
H3B H 0.967727 0.351685 0.444724 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4014(2) 0.43730(19) 0.43890(6) 0.0182(4) Uani 1 1 d . . . . .
C5 C 0.3741(3) 0.5634(2) 0.46253(7) 0.0237(4) Uani 1 1 d . . . . .
C6 C 0.2508(4) 0.5485(2) 0.50147(9) 0.0356(6) Uani 1 1 d . . . . .
H6A H 0.141723 0.518771 0.490057 0.053 Uiso 1 1 calc R U . . .
H6B H 0.235240 0.629375 0.516410 0.053 Uiso 1 1 calc R U . . .
H6C H 0.296029 0.487789 0.522997 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2981(3) 0.6572(2) 0.42887(9) 0.0345(5) Uani 1 1 d . . . . .
H7A H 0.192655 0.623302 0.416614 0.052 Uiso 1 1 calc R U . . .
H7B H 0.378543 0.671628 0.404375 0.052 Uiso 1 1 calc R U . . .
H7C H 0.274771 0.736485 0.444206 0.052 Uiso 1 1 calc R U . . .
C8 C 0.5423(3) 0.6142(3) 0.48022(10) 0.0388(6) Uani 1 1 d . . . . .
H8A H 0.521963 0.691172 0.497228 0.058 Uiso 1 1 calc R U . . .
H8B H 0.617673 0.632030 0.454905 0.058 Uiso 1 1 calc R U . . .
H8C H 0.594894 0.551741 0.499858 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3087(2) 0.22537(19) 0.43262(6) 0.0186(4) Uani 1 1 d . . . . .
C10 C 0.3875(3) 0.1227(2) 0.45310(7) 0.0226(4) Uani 1 1 d . . . . .
H10 H 0.452865 0.133409 0.479581 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3684(3) 0.0065(2) 0.43421(8) 0.0270(5) Uani 1 1 d . . . . .
H11 H 0.422841 -0.064029 0.447131 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2685(3) -0.0073(2) 0.39593(8) 0.0272(5) Uani 1 1 d . . . . .
H12 H 0.253377 -0.087163 0.382497 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1921(3) 0.0976(2) 0.37796(7) 0.0236(4) Uani 1 1 d . . . . .
C14 C 0.0835(3) 0.0901(2) 0.33649(8) 0.0326(5) Uani 1 1 d . . . . .
H14A H -0.019048 0.140059 0.340887 0.049 Uiso 1 1 calc R U . . .
H14B H 0.052298 0.002765 0.330920 0.049 Uiso 1 1 calc R U . . .
H14C H 0.146644 0.122587 0.310681 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9324(2) 0.5189(2) 0.35601(7) 0.0216(4) Uani 1 1 d . . . . .
C16 C 1.0354(3) 0.5292(2) 0.31202(7) 0.0251(5) Uani 1 1 d . . . . .
C17 C 1.0616(3) 0.6653(3) 0.29737(10) 0.0379(6) Uani 1 1 d . . . . .
H17A H 1.113504 0.712521 0.321965 0.057 Uiso 1 1 calc R U . . .
H17B H 0.952082 0.702593 0.289753 0.057 Uiso 1 1 calc R U . . .
H17C H 1.135787 0.667648 0.271035 0.057 Uiso 1 1 calc R U . . .
C18 C 0.9380(3) 0.4558(3) 0.27581(7) 0.0340(6) Uani 1 1 d . . . . .
H18A H 1.002545 0.456515 0.247708 0.051 Uiso 1 1 calc R U . . .
H18B H 0.827494 0.494839 0.270891 0.051 Uiso 1 1 calc R U . . .
H18C H 0.922154 0.369217 0.285788 0.051 Uiso 1 1 calc R U . . .
C19 C 1.2121(3) 0.4698(3) 0.31658(8) 0.0306(5) Uani 1 1 d . . . . .
H19A H 1.273978 0.479541 0.288286 0.046 Uiso 1 1 calc R U . . .
H19B H 1.200275 0.380656 0.323565 0.046 Uiso 1 1 calc R U . . .
H19C H 1.274343 0.511424 0.340797 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7367(3) 0.6903(2) 0.34598(8) 0.0299(5) Uani 1 1 d . . . . .
C21 C 0.7359(4) 0.8098(2) 0.36584(10) 0.0402(6) Uani 1 1 d . . . . .
H21 H 0.793019 0.824845 0.393384 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6495(4) 0.9046(3) 0.34405(11) 0.0476(7) Uani 1 1 d . . . . .
H22 H 0.646637 0.986185 0.356644 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5674(4) 0.8806(3) 0.30397(11) 0.0476(7) Uani 1 1 d . . . . .
H23 H 0.507658 0.945005 0.288753 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5740(3) 0.7609(3) 0.28653(10) 0.0384(6) Uani 1 1 d . . . . .
C25 C 0.4928(3) 0.7299(3) 0.24218(10) 0.0459(7) Uani 1 1 d . . . . .
H25A H 0.580798 0.712251 0.219898 0.069 Uiso 1 1 calc R U . . .
H25B H 0.424446 0.801003 0.232084 0.069 Uiso 1 1 calc R U . . .
H25C H 0.420240 0.656230 0.245692 0.069 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
N1 C4 1.361(3) . ?
N1 C1 1.458(3) . ?
N1 H1 0.87(3) . ?
N2 C15 1.348(3) . ?
N2 C3 1.461(2) . ?
N2 H2 0.86(3) . ?
N3 C4 1.287(3) . ?
N3 C9 1.393(3) . ?
N4 C9 1.344(3) . ?
N4 C13 1.351(3) . ?
N5 C15 1.294(3) . ?
N5 C20 1.401(3) . ?
N6 C20 1.343(3) . ?
N6 C24 1.350(3) . ?
C1 C2 1.531(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.523(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.536(3) . ?
C5 C6 1.524(3) . ?
C5 C8 1.530(3) . ?
C5 C7 1.540(3) . ?
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 1.401(3) . ?
C10 C11 1.372(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.506(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.547(3) . ?
C16 C17 1.532(3) . ?
C16 C18 1.540(3) . ?
C16 C19 1.541(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.407(4) . ?
C21 C22 1.384(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.505(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C4 N1 C1 126.34(18) . . ?
C4 N1 H1 116.2(19) . . ?
C1 N1 H1 111(2) . . ?
C15 N2 C3 124.31(18) . . ?
C15 N2 H2 122.2(18) . . ?
C3 N2 H2 113.0(18) . . ?
C4 N3 C9 126.01(17) . . ?
C9 N4 C13 118.58(18) . . ?
C15 N5 C20 127.41(19) . . ?
C20 N6 C24 118.6(2) . . ?
N1 C1 C2 111.98(17) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 113.36(18) . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N2 C3 C2 112.86(17) . . ?
N2 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 N1 127.69(19) . . ?
N3 C4 C5 117.88(17) . . ?
N1 C4 C5 114.42(18) . . ?
C6 C5 C8 109.4(2) . . ?
C6 C5 C4 110.28(18) . . ?
C8 C5 C4 110.29(18) . . ?
C6 C5 C7 108.3(2) . . ?
C8 C5 C7 109.4(2) . . ?
C4 C5 C7 109.17(18) . . ?
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 . . ?
N4 C9 N3 117.79(18) . . ?
N4 C9 C10 122.00(18) . . ?
N3 C9 C10 119.93(18) . . ?
C11 C10 C9 118.81(19) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
N4 C13 C12 122.49(19) . . ?
N4 C13 C14 115.96(19) . . ?
C12 C13 C14 121.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 N2 118.02(19) . . ?
N5 C15 C16 127.6(2) . . ?
N2 C15 C16 114.37(18) . . ?
C17 C16 C18 110.6(2) . . ?
C17 C16 C19 107.10(19) . . ?
C18 C16 C19 107.75(19) . . ?
C17 C16 C15 112.31(19) . . ?
C18 C16 C15 107.05(18) . . ?
C19 C16 C15 111.94(18) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 N5 119.5(2) . . ?
N6 C20 C21 122.1(2) . . ?
N5 C20 C21 118.1(2) . . ?
C22 C21 C20 118.0(3) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N6 C24 C23 122.6(3) . . ?
N6 C24 C25 116.2(3) . . ?
C23 C24 C25 121.2(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C4 N1 C1 C2 -74.1(3) . . . . ?
N1 C1 C2 C3 -63.2(2) . . . . ?
C15 N2 C3 C2 95.4(2) . . . . ?
C1 C2 C3 N2 -62.5(2) . . . . ?
C9 N3 C4 N1 -6.3(3) . . . . ?
C9 N3 C4 C5 172.17(17) . . . . ?
C1 N1 C4 N3 -21.8(3) . . . . ?
C1 N1 C4 C5 159.73(19) . . . . ?
N3 C4 C5 C6 3.0(3) . . . . ?
N1 C4 C5 C6 -178.34(18) . . . . ?
N3 C4 C5 C8 123.9(2) . . . . ?
N1 C4 C5 C8 -57.4(3) . . . . ?
N3 C4 C5 C7 -115.8(2) . . . . ?
N1 C4 C5 C7 62.8(2) . . . . ?
C13 N4 C9 N3 -174.18(18) . . . . ?
C13 N4 C9 C10 -0.3(3) . . . . ?
C4 N3 C9 N4 -76.9(3) . . . . ?
C4 N3 C9 C10 109.1(2) . . . . ?
N4 C9 C10 C11 1.5(3) . . . . ?
N3 C9 C10 C11 175.26(19) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C9 N4 C13 C12 -0.9(3) . . . . ?
C9 N4 C13 C14 -179.68(18) . . . . ?
C11 C12 C13 N4 0.9(3) . . . . ?
C11 C12 C13 C14 179.6(2) . . . . ?
C20 N5 C15 N2 -171.0(2) . . . . ?
C20 N5 C15 C16 6.8(4) . . . . ?
C3 N2 C15 N5 2.2(3) . . . . ?
C3 N2 C15 C16 -175.86(19) . . . . ?
N5 C15 C16 C17 32.9(3) . . . . ?
N2 C15 C16 C17 -149.3(2) . . . . ?
N5 C15 C16 C18 -88.7(3) . . . . ?
N2 C15 C16 C18 89.1(2) . . . . ?
N5 C15 C16 C19 153.4(2) . . . . ?
N2 C15 C16 C19 -28.7(3) . . . . ?
C24 N6 C20 N5 176.2(2) . . . . ?
C24 N6 C20 C21 2.5(3) . . . . ?
C15 N5 C20 N6 61.5(3) . . . . ?
C15 N5 C20 C21 -124.5(3) . . . . ?
N6 C20 C21 C22 -1.2(4) . . . . ?
N5 C20 C21 C22 -175.0(2) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C20 N6 C24 C23 -2.6(4) . . . . ?
C20 N6 C24 C25 176.5(2) . . . . ?
C22 C23 C24 N6 1.4(4) . . . . ?
C22 C23 C24 C25 -177.7(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
N1 H1 N5 0.87(3) 2.30(3) 3.042(3) 143(3) .
N2 H2 N4 0.86(3) 2.18(3) 2.942(3) 148(2) 1_655

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.094


####################################################################### 
# 
# 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_2-2C7H8
_database_code_depnum_ccdc_archive 'CCDC 2373848'
loop_
_audit_author_name
_audit_author_address
'Colin McMillen'
;Clemson University
United States of America
;
_audit_update_record             
;
2024-07-26 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H88 Cu4 N12'
_chemical_formula_weight         1279.62

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'
Cu Cu -1.9646 0.5888 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   12.4666(3)
_cell_length_b                   15.4770(4)
_cell_length_c                   17.6182(4)
_cell_angle_alpha                91.7413(14)
_cell_angle_beta                 90.1643(14)
_cell_angle_gamma                110.6086(13)
_cell_volume                     3180.01(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      74.55

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    1.872
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8600
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74123
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_max         68.497
_diffrn_reflns_theta_full        67.679
_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             11687
_reflns_number_gt                8915
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+15.8910P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11687
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_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 0.86153(5) 0.58305(4) 0.68391(3) 0.02215(15) Uani 1 1 d . . . . .
Cu2 Cu 0.77372(5) 0.61458(4) 0.80061(3) 0.02226(15) Uani 1 1 d . . . . .
Cu3 Cu 0.54869(5) 0.17480(4) 0.77763(4) 0.02384(15) Uani 1 1 d . . . . .
Cu4 Cu 0.47566(6) 0.01138(4) 0.80901(4) 0.02722(16) Uani 1 1 d . . . . .
N1 N 0.6916(3) 0.4925(2) 0.5186(2) 0.0238(8) Uani 1 1 d . . . . .
N2 N 0.7282(3) 0.2617(3) 0.6144(2) 0.0269(8) Uani 1 1 d . . . . .
N3 N 0.8416(3) 0.5482(3) 0.9775(2) 0.0243(8) Uani 1 1 d . . . . .
N4 N 0.5213(3) 0.3420(2) 0.9168(2) 0.0231(8) Uani 1 1 d . . . . .
N5 N 0.7325(3) 0.5871(2) 0.63209(18) 0.0196(7) Uani 1 1 d . . . . .
N6 N 0.6440(3) 0.6118(2) 0.74338(19) 0.0207(7) Uani 1 1 d . . . . .
N7 N 0.9806(3) 0.5688(2) 0.74242(19) 0.0202(7) Uani 1 1 d . . . . .
N8 N 0.8977(3) 0.6029(2) 0.85280(19) 0.0201(7) Uani 1 1 d . . . . .
N9 N 0.6340(3) 0.1434(2) 0.7020(2) 0.0257(8) Uani 1 1 d . . . . .
N10 N 0.5414(3) -0.0146(2) 0.7176(2) 0.0284(8) Uani 1 1 d . . . . .
N11 N 0.4595(3) 0.1922(2) 0.8571(2) 0.0237(8) Uani 1 1 d . . . . .
N12 N 0.4116(3) 0.0422(2) 0.8998(2) 0.0248(8) Uani 1 1 d . . . . .
C1 C 0.6492(4) 0.4109(3) 0.5651(2) 0.0268(9) Uani 1 1 d . . . . .
H1A H 0.574074 0.406515 0.586322 0.032 Uiso 1 1 calc R U . . .
H1B H 0.703173 0.417593 0.608048 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6361(4) 0.3230(3) 0.5193(3) 0.0285(10) Uani 1 1 d . . . . .
H2A H 0.704433 0.333464 0.487317 0.034 Uiso 1 1 calc R U . . .
H2B H 0.568310 0.307687 0.485114 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6221(4) 0.2413(3) 0.5702(3) 0.0285(10) Uani 1 1 d . . . . .
H3A H 0.556708 0.232339 0.604641 0.034 Uiso 1 1 calc R U . . .
H3B H 0.606982 0.184056 0.538761 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7713(4) 0.4583(3) 0.9434(2) 0.0267(9) Uani 1 1 d . . . . .
H4A H 0.821566 0.424985 0.925085 0.032 Uiso 1 1 calc R U . . .
H4B H 0.727584 0.467558 0.899363 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6893(4) 0.4014(3) 1.0013(3) 0.0286(10) Uani 1 1 d . . . . .
H5A H 0.650536 0.439906 1.026918 0.034 Uiso 1 1 calc R U . . .
H5B H 0.733153 0.382468 1.040297 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5993(4) 0.3156(3) 0.9651(2) 0.0249(9) Uani 1 1 d . . . . .
H6A H 0.637431 0.280496 0.934361 0.030 Uiso 1 1 calc R U . . .
H6B H 0.555417 0.275232 1.005341 0.030 Uiso 1 1 calc R U . . .
C7 C 0.7285(3) 0.5715(3) 0.5511(2) 0.0197(8) Uani 1 1 d . . . . .
C8 C 0.7827(4) 0.6582(3) 0.5047(2) 0.0244(9) Uani 1 1 d . . . . .
C9 C 0.7403(5) 0.7361(3) 0.5304(3) 0.0377(12) Uani 1 1 d . . . . .
H9A H 0.657536 0.716798 0.520902 0.057 Uiso 1 1 calc R U . . .
H9B H 0.779905 0.791591 0.502019 0.057 Uiso 1 1 calc R U . . .
H9C H 0.756317 0.749769 0.584852 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7542(4) 0.6362(3) 0.4205(3) 0.0313(10) Uani 1 1 d . . . . .
H10A H 0.786971 0.590471 0.402287 0.047 Uiso 1 1 calc R U . . .
H10B H 0.786519 0.692709 0.391914 0.047 Uiso 1 1 calc R U . . .
H10C H 0.670818 0.611216 0.413060 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9135(4) 0.6912(3) 0.5171(3) 0.0344(11) Uani 1 1 d . . . . .
H11A H 0.931669 0.704669 0.571279 0.052 Uiso 1 1 calc R U . . .
H11B H 0.950219 0.747149 0.488593 0.052 Uiso 1 1 calc R U . . .
H11C H 0.941851 0.642660 0.499232 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6378(4) 0.5920(3) 0.6668(2) 0.0204(8) Uani 1 1 d . . . . .
C13 C 0.5327(4) 0.5779(3) 0.6274(2) 0.0230(9) Uani 1 1 d . . . . .
H13 H 0.525975 0.562263 0.574589 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4421(4) 0.5867(3) 0.6652(3) 0.0267(9) Uani 1 1 d . . . . .
H14 H 0.372539 0.577797 0.638561 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4504(4) 0.6087(3) 0.7428(2) 0.0251(9) Uani 1 1 d . . . . .
H15 H 0.387267 0.614877 0.769540 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5526(4) 0.6212(3) 0.7796(3) 0.0249(9) Uani 1 1 d . . . . .
C17 C 0.5704(4) 0.6472(4) 0.8626(2) 0.0308(10) Uani 1 1 d . . . . .
H17A H 0.588889 0.599442 0.889268 0.046 Uiso 1 1 calc R U . . .
H17B H 0.500167 0.652740 0.883455 0.046 Uiso 1 1 calc R U . . .
H17C H 0.633622 0.706429 0.869438 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8975(3) 0.6120(3) 0.9339(2) 0.0215(9) Uani 1 1 d . . . . .
C19 C 0.9600(4) 0.7085(3) 0.9677(3) 0.0272(9) Uani 1 1 d . . . . .
C20 C 1.0783(4) 0.7531(3) 0.9335(3) 0.0372(12) Uani 1 1 d . . . . .
H20A H 1.128259 0.719847 0.949038 0.056 Uiso 1 1 calc R U . . .
H20B H 1.111373 0.817716 0.951486 0.056 Uiso 1 1 calc R U . . .
H20C H 1.071362 0.750376 0.877966 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8881(4) 0.7683(3) 0.9507(3) 0.0340(11) Uani 1 1 d . . . . .
H21A H 0.881317 0.772529 0.895659 0.051 Uiso 1 1 calc R U . . .
H21B H 0.925413 0.830244 0.973597 0.051 Uiso 1 1 calc R U . . .
H21C H 0.811586 0.740230 0.972100 0.051 Uiso 1 1 calc R U . . .
C22 C 0.9731(5) 0.7059(4) 1.0540(3) 0.0395(12) Uani 1 1 d . . . . .
H22A H 0.897232 0.679277 1.076602 0.059 Uiso 1 1 calc R U . . .
H22B H 1.011315 0.768869 1.074819 0.059 Uiso 1 1 calc R U . . .
H22C H 1.019139 0.668058 1.065858 0.059 Uiso 1 1 calc R U . . .
C23 C 0.9759(3) 0.5717(3) 0.8205(2) 0.0210(8) Uani 1 1 d . . . . .
C24 C 1.0530(4) 0.5420(3) 0.8641(2) 0.0243(9) Uani 1 1 d . . . . .
H24 H 1.049134 0.541908 0.917904 0.029 Uiso 1 1 calc R U . . .
C25 C 1.1318(4) 0.5140(3) 0.8276(3) 0.0261(9) Uani 1 1 d . . . . .
H25 H 1.182311 0.493568 0.856437 0.031 Uiso 1 1 calc R U . . .
C26 C 1.1396(4) 0.5147(3) 0.7480(3) 0.0269(9) Uani 1 1 d . . . . .
H26 H 1.195951 0.496684 0.722677 0.032 Uiso 1 1 calc R U . . .
C27 C 1.0631(4) 0.5424(3) 0.7078(2) 0.0247(9) Uani 1 1 d . . . . .
C28 C 1.0641(4) 0.5450(4) 0.6224(3) 0.0314(10) Uani 1 1 d . . . . .
H28A H 0.990581 0.502932 0.601761 0.047 Uiso 1 1 calc R U . . .
H28B H 1.126182 0.525873 0.603050 0.047 Uiso 1 1 calc R U . . .
H28C H 1.076218 0.608011 0.606883 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7294(4) 0.2156(3) 0.6720(2) 0.0257(9) Uani 1 1 d . . . . .
C30 C 0.8399(4) 0.2468(3) 0.7210(3) 0.0289(10) Uani 1 1 d . . . . .
C31 C 0.9452(4) 0.2851(4) 0.6710(3) 0.0362(11) Uani 1 1 d . . . . .
H31A H 0.940546 0.337814 0.643534 0.054 Uiso 1 1 calc R U . . .
H31B H 0.947804 0.236831 0.634425 0.054 Uiso 1 1 calc R U . . .
H31C H 1.014741 0.305063 0.702843 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8337(4) 0.3234(3) 0.7762(3) 0.0337(11) Uani 1 1 d . . . . .
H32A H 0.766678 0.298938 0.808546 0.051 Uiso 1 1 calc R U . . .
H32B H 0.827067 0.374519 0.747295 0.051 Uiso 1 1 calc R U . . .
H32C H 0.903376 0.345854 0.807876 0.051 Uiso 1 1 calc R U . . .
C33 C 0.8534(4) 0.1681(4) 0.7660(3) 0.0370(11) Uani 1 1 d . . . . .
H33A H 0.927193 0.190221 0.793290 0.056 Uiso 1 1 calc R U . . .
H33B H 0.850613 0.116869 0.730969 0.056 Uiso 1 1 calc R U . . .
H33C H 0.791117 0.146763 0.802435 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6195(4) 0.0564(3) 0.6798(2) 0.0262(9) Uani 1 1 d . . . . .
C35 C 0.6810(4) 0.0341(3) 0.6188(3) 0.0307(10) Uani 1 1 d . . . . .
H35 H 0.736679 0.081790 0.592601 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6591(5) -0.0569(4) 0.5983(3) 0.0391(12) Uani 1 1 d . . . . .
H36 H 0.702591 -0.072130 0.559286 0.047 Uiso 1 1 calc R U . . .
C37 C 0.5744(5) -0.1267(4) 0.6338(3) 0.0424(13) Uani 1 1 d . . . . .
H37 H 0.555888 -0.189361 0.617406 0.051 Uiso 1 1 calc R U . . .
C38 C 0.5177(4) -0.1035(3) 0.6930(3) 0.0356(11) Uani 1 1 d . . . . .
C39 C 0.4243(5) -0.1757(4) 0.7341(4) 0.0510(15) Uani 1 1 d . . . . .
H39A H 0.453578 -0.185456 0.783614 0.076 Uiso 1 1 calc R U . . .
H39B H 0.399371 -0.233804 0.703954 0.076 Uiso 1 1 calc R U . . .
H39C H 0.359217 -0.154985 0.741594 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4581(4) 0.2835(3) 0.8691(2) 0.0218(9) Uani 1 1 d . . . . .
C41 C 0.3817(4) 0.3133(3) 0.8155(3) 0.0290(10) Uani 1 1 d . . . . .
C42 C 0.3595(4) 0.3973(3) 0.8485(3) 0.0366(11) Uani 1 1 d . . . . .
H42A H 0.320996 0.382114 0.897343 0.055 Uiso 1 1 calc R U . . .
H42B H 0.310590 0.415260 0.813362 0.055 Uiso 1 1 calc R U . . .
H42C H 0.432491 0.448504 0.856118 0.055 Uiso 1 1 calc R U . . .
C43 C 0.4457(5) 0.3385(4) 0.7399(3) 0.0414(13) Uani 1 1 d . . . . .
H43A H 0.399404 0.358899 0.704486 0.062 Uiso 1 1 calc R U . . .
H43B H 0.458748 0.284133 0.717962 0.062 Uiso 1 1 calc R U . . .
H43C H 0.519445 0.388309 0.749267 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2663(4) 0.2346(4) 0.8007(3) 0.0377(12) Uani 1 1 d . . . . .
H44A H 0.225640 0.218341 0.848707 0.057 Uiso 1 1 calc R U . . .
H44B H 0.279890 0.180575 0.778665 0.057 Uiso 1 1 calc R U . . .
H44C H 0.219717 0.254834 0.765337 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4068(4) 0.1286(3) 0.9083(2) 0.0217(9) Uani 1 1 d . . . . .
C46 C 0.3449(4) 0.1480(3) 0.9705(3) 0.0282(10) Uani 1 1 d . . . . .
H46 H 0.338090 0.207093 0.976220 0.034 Uiso 1 1 calc R U . . .
C47 C 0.2956(4) 0.0820(3) 1.0216(3) 0.0325(10) Uani 1 1 d . . . . .
H47 H 0.253576 0.094840 1.062620 0.039 Uiso 1 1 calc R U . . .
C48 C 0.3068(4) -0.0056(3) 1.0140(3) 0.0338(11) Uani 1 1 d . . . . .
H48 H 0.275049 -0.051290 1.050475 0.041 Uiso 1 1 calc R U . . .
C49 C 0.3649(4) -0.0232(3) 0.9522(3) 0.0281(10) Uani 1 1 d . . . . .
C50 C 0.3796(4) -0.1141(3) 0.9401(3) 0.0338(11) Uani 1 1 d . . . . .
H50A H 0.333632 -0.146876 0.895956 0.051 Uiso 1 1 calc R U . . .
H50B H 0.354274 -0.150961 0.985263 0.051 Uiso 1 1 calc R U . . .
H50C H 0.460583 -0.104111 0.931233 0.051 Uiso 1 1 calc R U . . .
C51 C 0.1348(5) 0.0217(4) 0.6032(3) 0.0410(12) Uani 1 1 d . . . . .
C52 C 0.2491(5) 0.0737(4) 0.6203(3) 0.0402(12) Uani 1 1 d . . . . .
H52 H 0.268714 0.135362 0.639655 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3346(5) 0.0367(4) 0.6095(3) 0.0451(13) Uani 1 1 d . . . . .
H53 H 0.412101 0.073013 0.621266 0.054 Uiso 1 1 calc R U . . .
C54 C 0.3069(5) -0.0530(4) 0.5816(3) 0.0444(13) Uani 1 1 d . . . . .
H54 H 0.365177 -0.078654 0.574693 0.053 Uiso 1 1 calc R U . . .
C55 C 0.1938(5) -0.1054(4) 0.5637(3) 0.0434(13) Uani 1 1 d . . . . .
H55 H 0.174697 -0.166809 0.543849 0.052 Uiso 1 1 calc R U . . .
C56 C 0.1085(5) -0.0682(4) 0.5747(3) 0.0415(12) Uani 1 1 d . . . . .
H56 H 0.031098 -0.104673 0.562579 0.050 Uiso 1 1 calc R U . . .
C57 C 0.0416(5) 0.0602(4) 0.6180(3) 0.0522(15) Uani 1 1 d . . . . .
H57A H -0.004804 0.053529 0.571653 0.078 Uiso 1 1 calc R U . . .
H57B H 0.075817 0.125795 0.633076 0.078 Uiso 1 1 calc R U . . .
H57C H -0.007194 0.026548 0.658763 0.078 Uiso 1 1 calc R U . . .
C58 C 1.0415(5) -0.0977(5) 0.7778(3) 0.0512(15) Uani 1 1 d . . . . .
C59 C 1.0309(6) -0.0266(4) 0.8236(3) 0.0545(16) Uani 1 1 d . . . . .
H59 H 1.095061 0.013938 0.851628 0.065 Uiso 1 1 calc R U . . .
C60 C 0.9273(6) -0.0158(4) 0.8278(3) 0.0497(14) Uani 1 1 d . . . . .
H60 H 0.921323 0.033229 0.859153 0.060 Uiso 1 1 calc R U . . .
C61 C 0.8304(6) -0.0721(4) 0.7890(3) 0.0516(15) Uani 1 1 d . . . . .
H61 H 0.759818 -0.061795 0.792408 0.062 Uiso 1 1 calc R U . . .
C62 C 0.8405(6) -0.1430(4) 0.7456(3) 0.0535(15) Uani 1 1 d . . . . .
H62 H 0.775488 -0.183778 0.718489 0.064 Uiso 1 1 calc R U . . .
C63 C 0.9452(6) -0.1565(4) 0.7404(3) 0.0473(14) Uani 1 1 d . . . . .
H63 H 0.950108 -0.207173 0.710632 0.057 Uiso 1 1 calc R U . . .
C64 C 1.1557(6) -0.1096(6) 0.7706(5) 0.081(3) Uani 1 1 d . . . . .
H64A H 1.143928 -0.175436 0.763912 0.122 Uiso 1 1 calc R U . . .
H64B H 1.201737 -0.084709 0.816719 0.122 Uiso 1 1 calc R U . . .
H64C H 1.195737 -0.076509 0.726597 0.122 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
Cu1 N5 1.869(3) . ?
Cu1 N7 1.884(3) . ?
Cu1 Cu2 2.4477(8) . ?
Cu2 N8 1.861(3) . ?
Cu2 N6 1.891(3) . ?
Cu3 N11 1.861(4) . ?
Cu3 N9 1.864(4) . ?
Cu3 Cu4 2.4493(9) . ?
Cu4 N10 1.905(4) . ?
Cu4 N12 1.911(4) . ?
N1 C7 1.263(5) . ?
N1 C1 1.463(6) . ?
N2 C29 1.262(6) . ?
N2 C3 1.464(6) . ?
N3 C18 1.272(6) . ?
N3 C4 1.467(5) . ?
N4 C40 1.263(6) . ?
N4 C6 1.460(5) . ?
N5 C12 1.355(5) . ?
N5 C7 1.438(5) . ?
N6 C16 1.356(5) . ?
N6 C12 1.370(5) . ?
N7 C27 1.371(5) . ?
N7 C23 1.377(5) . ?
N8 C23 1.351(5) . ?
N8 C18 1.431(5) . ?
N9 C34 1.340(6) . ?
N9 C29 1.430(6) . ?
N10 C38 1.358(6) . ?
N10 C34 1.376(6) . ?
N11 C45 1.348(5) . ?
N11 C40 1.429(5) . ?
N12 C45 1.363(5) . ?
N12 C49 1.364(6) . ?
C1 C2 1.519(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.532(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.535(6) . ?
C8 C10 1.524(6) . ?
C8 C9 1.535(6) . ?
C8 C11 1.541(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.425(6) . ?
C13 C14 1.359(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.501(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.522(6) . ?
C19 C20 1.527(6) . ?
C19 C21 1.532(6) . ?
C19 C22 1.533(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.431(6) . ?
C24 C25 1.361(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.506(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.541(6) . ?
C30 C31 1.531(6) . ?
C30 C33 1.531(7) . ?
C30 C32 1.534(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.425(6) . ?
C35 C36 1.375(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.506(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.530(6) . ?
C41 C42 1.520(6) . ?
C41 C44 1.538(7) . ?
C41 C43 1.543(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.427(6) . ?
C46 C47 1.360(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.413(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.490(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.391(8) . ?
C51 C52 1.394(8) . ?
C51 C57 1.502(8) . ?
C52 C53 1.387(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.375(9) . ?
C58 C59 1.389(9) . ?
C58 C64 1.503(9) . ?
C59 C60 1.362(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.360(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(9) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
N5 Cu1 N7 173.78(15) . . ?
N5 Cu1 Cu2 87.10(10) . . ?
N7 Cu1 Cu2 89.50(11) . . ?
N8 Cu2 N6 173.18(15) . . ?
N8 Cu2 Cu1 87.07(11) . . ?
N6 Cu2 Cu1 89.53(11) . . ?
N11 Cu3 N9 173.30(16) . . ?
N11 Cu3 Cu4 86.10(11) . . ?
N9 Cu3 Cu4 87.29(12) . . ?
N10 Cu4 N12 177.85(15) . . ?
N10 Cu4 Cu3 88.24(11) . . ?
N12 Cu4 Cu3 89.61(11) . . ?
C7 N1 C1 118.9(4) . . ?
C29 N2 C3 119.8(4) . . ?
C18 N3 C4 118.6(4) . . ?
C40 N4 C6 119.1(4) . . ?
C12 N5 C7 118.5(3) . . ?
C12 N5 Cu1 123.9(3) . . ?
C7 N5 Cu1 117.0(2) . . ?
C16 N6 C12 120.0(4) . . ?
C16 N6 Cu2 119.5(3) . . ?
C12 N6 Cu2 120.2(3) . . ?
C27 N7 C23 119.4(3) . . ?
C27 N7 Cu1 119.9(3) . . ?
C23 N7 Cu1 120.0(3) . . ?
C23 N8 C18 118.1(3) . . ?
C23 N8 Cu2 124.0(3) . . ?
C18 N8 Cu2 116.9(3) . . ?
C34 N9 C29 117.5(4) . . ?
C34 N9 Cu3 124.0(3) . . ?
C29 N9 Cu3 118.1(3) . . ?
C38 N10 C34 120.2(4) . . ?
C38 N10 Cu4 119.9(3) . . ?
C34 N10 Cu4 119.7(3) . . ?
C45 N11 C40 117.8(3) . . ?
C45 N11 Cu3 125.2(3) . . ?
C40 N11 Cu3 116.6(3) . . ?
C45 N12 C49 121.1(4) . . ?
C45 N12 Cu4 118.5(3) . . ?
C49 N12 Cu4 120.3(3) . . ?
N1 C1 C2 111.6(3) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 112.1(4) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C2 108.1(4) . . ?
N2 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N3 C4 C5 110.1(3) . . ?
N3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 112.1(4) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 C5 110.1(4) . . ?
N4 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N4 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N1 C7 N5 124.0(4) . . ?
N1 C7 C8 120.4(4) . . ?
N5 C7 C8 115.4(3) . . ?
C10 C8 C7 110.5(4) . . ?
C10 C8 C9 108.8(4) . . ?
C7 C8 C9 111.5(4) . . ?
C10 C8 C11 109.5(4) . . ?
C7 C8 C11 107.8(4) . . ?
C9 C8 C11 108.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 N6 118.3(4) . . ?
N5 C12 C13 123.1(4) . . ?
N6 C12 C13 118.6(4) . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
N6 C16 C15 122.6(4) . . ?
N6 C16 C17 115.6(4) . . ?
C15 C16 C17 121.8(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 N8 124.7(4) . . ?
N3 C18 C19 119.0(4) . . ?
N8 C18 C19 115.9(4) . . ?
C18 C19 C20 112.0(4) . . ?
C18 C19 C21 108.1(4) . . ?
C20 C19 C21 108.5(4) . . ?
C18 C19 C22 110.8(4) . . ?
C20 C19 C22 109.0(4) . . ?
C21 C19 C22 108.4(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C23 N7 117.8(4) . . ?
N8 C23 C24 122.7(4) . . ?
N7 C23 C24 119.4(4) . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 118.0(4) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
N7 C27 C26 122.6(4) . . ?
N7 C27 C28 115.5(4) . . ?
C26 C27 C28 121.9(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 N9 126.5(4) . . ?
N2 C29 C30 117.4(4) . . ?
N9 C29 C30 115.7(4) . . ?
C31 C30 C33 107.9(4) . . ?
C31 C30 C32 109.4(4) . . ?
C33 C30 C32 109.5(4) . . ?
C31 C30 C29 110.4(4) . . ?
C33 C30 C29 112.6(4) . . ?
C32 C30 C29 107.1(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C34 N10 118.4(4) . . ?
N9 C34 C35 123.0(4) . . ?
N10 C34 C35 118.5(4) . . ?
C36 C35 C34 119.5(5) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 118.6(5) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
N10 C38 C37 122.3(5) . . ?
N10 C38 C39 116.3(4) . . ?
C37 C38 C39 121.5(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 N11 124.2(4) . . ?
N4 C40 C41 118.8(4) . . ?
N11 C40 C41 116.7(4) . . ?
C42 C41 C40 110.8(4) . . ?
C42 C41 C44 109.0(4) . . ?
C40 C41 C44 111.0(4) . . ?
C42 C41 C43 109.3(4) . . ?
C40 C41 C43 107.4(4) . . ?
C44 C41 C43 109.3(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 N12 118.8(4) . . ?
N11 C45 C46 122.4(4) . . ?
N12 C45 C46 118.8(4) . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 118.5(4) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
N12 C49 C48 121.3(4) . . ?
N12 C49 C50 117.2(4) . . ?
C48 C49 C50 121.5(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 118.4(5) . . ?
C56 C51 C57 120.5(5) . . ?
C52 C51 C57 121.1(5) . . ?
C53 C52 C51 121.0(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 119.9(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.9(5) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 120.1(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.8(5) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 118.3(6) . . ?
C63 C58 C64 121.6(7) . . ?
C59 C58 C64 120.1(7) . . ?
C60 C59 C58 119.0(6) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C59 C60 C61 123.7(6) . . ?
C59 C60 H60 118.1 . . ?
C61 C60 H60 118.1 . . ?
C62 C61 C60 117.0(6) . . ?
C62 C61 H61 121.5 . . ?
C60 C61 H61 121.5 . . ?
C61 C62 C63 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C58 C63 C62 121.1(6) . . ?
C58 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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 Cu1 N5 C12 -8.3(3) . . . . ?
Cu2 Cu1 N5 C7 -179.6(3) . . . . ?
Cu1 Cu2 N6 C16 176.5(3) . . . . ?
Cu1 Cu2 N6 C12 2.5(3) . . . . ?
Cu2 Cu1 N7 C27 175.8(3) . . . . ?
Cu2 Cu1 N7 C23 5.2(3) . . . . ?
Cu1 Cu2 N8 C23 -9.6(3) . . . . ?
Cu1 Cu2 N8 C18 -178.1(3) . . . . ?
Cu4 Cu3 N9 C34 11.1(4) . . . . ?
Cu4 Cu3 N9 C29 -161.3(3) . . . . ?
Cu4 Cu3 N11 C45 10.6(3) . . . . ?
Cu4 Cu3 N11 C40 -176.8(3) . . . . ?
C7 N1 C1 C2 -166.0(4) . . . . ?
N1 C1 C2 C3 165.3(4) . . . . ?
C29 N2 C3 C2 164.2(4) . . . . ?
C1 C2 C3 N2 -64.7(5) . . . . ?
C18 N3 C4 C5 -165.3(4) . . . . ?
N3 C4 C5 C6 169.0(4) . . . . ?
C40 N4 C6 C5 164.0(4) . . . . ?
C4 C5 C6 N4 -68.4(5) . . . . ?
C1 N1 C7 N5 0.4(6) . . . . ?
C1 N1 C7 C8 175.0(4) . . . . ?
C12 N5 C7 N1 -86.2(5) . . . . ?
Cu1 N5 C7 N1 85.6(4) . . . . ?
C12 N5 C7 C8 99.0(4) . . . . ?
Cu1 N5 C7 C8 -89.2(4) . . . . ?
N1 C7 C8 C10 15.4(6) . . . . ?
N5 C7 C8 C10 -169.6(4) . . . . ?
N1 C7 C8 C9 136.4(4) . . . . ?
N5 C7 C8 C9 -48.5(5) . . . . ?
N1 C7 C8 C11 -104.3(4) . . . . ?
N5 C7 C8 C11 70.8(4) . . . . ?
C7 N5 C12 N6 -176.6(4) . . . . ?
Cu1 N5 C12 N6 12.2(5) . . . . ?
C7 N5 C12 C13 3.2(6) . . . . ?
Cu1 N5 C12 C13 -168.0(3) . . . . ?
C16 N6 C12 N5 177.2(4) . . . . ?
Cu2 N6 C12 N5 -8.8(5) . . . . ?
C16 N6 C12 C13 -2.6(6) . . . . ?
Cu2 N6 C12 C13 171.4(3) . . . . ?
N5 C12 C13 C14 -177.9(4) . . . . ?
N6 C12 C13 C14 1.9(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C12 N6 C16 C15 2.1(6) . . . . ?
Cu2 N6 C16 C15 -171.9(3) . . . . ?
C12 N6 C16 C17 -177.2(4) . . . . ?
Cu2 N6 C16 C17 8.8(5) . . . . ?
C14 C15 C16 N6 -0.8(7) . . . . ?
C14 C15 C16 C17 178.5(4) . . . . ?
C4 N3 C18 N8 -0.1(6) . . . . ?
C4 N3 C18 C19 173.3(4) . . . . ?
C23 N8 C18 N3 -88.5(5) . . . . ?
Cu2 N8 C18 N3 80.7(5) . . . . ?
C23 N8 C18 C19 97.9(4) . . . . ?
Cu2 N8 C18 C19 -92.9(4) . . . . ?
N3 C18 C19 C20 138.5(4) . . . . ?
N8 C18 C19 C20 -47.6(5) . . . . ?
N3 C18 C19 C21 -102.0(5) . . . . ?
N8 C18 C19 C21 71.9(5) . . . . ?
N3 C18 C19 C22 16.6(6) . . . . ?
N8 C18 C19 C22 -169.4(4) . . . . ?
C18 N8 C23 N7 -175.8(4) . . . . ?
Cu2 N8 C23 N7 15.7(5) . . . . ?
C18 N8 C23 C24 4.1(6) . . . . ?
Cu2 N8 C23 C24 -164.3(3) . . . . ?
C27 N7 C23 N8 176.4(4) . . . . ?
Cu1 N7 C23 N8 -13.0(5) . . . . ?
C27 N7 C23 C24 -3.6(6) . . . . ?
Cu1 N7 C23 C24 167.1(3) . . . . ?
N8 C23 C24 C25 -178.1(4) . . . . ?
N7 C23 C24 C25 1.9(6) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C24 C25 C26 C27 -1.7(7) . . . . ?
C23 N7 C27 C26 2.7(6) . . . . ?
Cu1 N7 C27 C26 -167.9(3) . . . . ?
C23 N7 C27 C28 -177.7(4) . . . . ?
Cu1 N7 C27 C28 11.6(5) . . . . ?
C25 C26 C27 N7 -0.1(7) . . . . ?
C25 C26 C27 C28 -179.6(4) . . . . ?
C3 N2 C29 N9 -1.6(7) . . . . ?
C3 N2 C29 C30 -173.7(4) . . . . ?
C34 N9 C29 N2 94.4(5) . . . . ?
Cu3 N9 C29 N2 -92.7(5) . . . . ?
C34 N9 C29 C30 -93.4(5) . . . . ?
Cu3 N9 C29 C30 79.5(4) . . . . ?
N2 C29 C30 C31 -34.7(5) . . . . ?
N9 C29 C30 C31 152.4(4) . . . . ?
N2 C29 C30 C33 -155.3(4) . . . . ?
N9 C29 C30 C33 31.8(5) . . . . ?
N2 C29 C30 C32 84.3(5) . . . . ?
N9 C29 C30 C32 -88.7(4) . . . . ?
C29 N9 C34 N10 168.8(4) . . . . ?
Cu3 N9 C34 N10 -3.6(6) . . . . ?
C29 N9 C34 C35 -11.4(6) . . . . ?
Cu3 N9 C34 C35 176.1(3) . . . . ?
C38 N10 C34 N9 174.8(4) . . . . ?
Cu4 N10 C34 N9 -10.2(6) . . . . ?
C38 N10 C34 C35 -4.9(7) . . . . ?
Cu4 N10 C34 C35 170.0(3) . . . . ?
N9 C34 C35 C36 -178.4(5) . . . . ?
N10 C34 C35 C36 1.4(7) . . . . ?
C34 C35 C36 C37 3.1(8) . . . . ?
C35 C36 C37 C38 -4.0(8) . . . . ?
C34 N10 C38 C37 4.1(7) . . . . ?
Cu4 N10 C38 C37 -170.8(4) . . . . ?
C34 N10 C38 C39 -175.3(5) . . . . ?
Cu4 N10 C38 C39 9.7(6) . . . . ?
C36 C37 C38 N10 0.5(8) . . . . ?
C36 C37 C38 C39 179.8(5) . . . . ?
C6 N4 C40 N11 -1.8(6) . . . . ?
C6 N4 C40 C41 -176.5(4) . . . . ?
C45 N11 C40 N4 77.0(5) . . . . ?
Cu3 N11 C40 N4 -96.2(4) . . . . ?
C45 N11 C40 C41 -108.2(4) . . . . ?
Cu3 N11 C40 C41 78.5(4) . . . . ?
N4 C40 C41 C42 -22.4(6) . . . . ?
N11 C40 C41 C42 162.5(4) . . . . ?
N4 C40 C41 C44 -143.7(4) . . . . ?
N11 C40 C41 C44 41.3(5) . . . . ?
N4 C40 C41 C43 96.8(5) . . . . ?
N11 C40 C41 C43 -78.2(5) . . . . ?
C40 N11 C45 N12 -177.1(4) . . . . ?
Cu3 N11 C45 N12 -4.5(6) . . . . ?
C40 N11 C45 C46 3.8(6) . . . . ?
Cu3 N11 C45 C46 176.3(3) . . . . ?
C49 N12 C45 N11 176.5(4) . . . . ?
Cu4 N12 C45 N11 -7.9(5) . . . . ?
C49 N12 C45 C46 -4.3(6) . . . . ?
Cu4 N12 C45 C46 171.3(3) . . . . ?
N11 C45 C46 C47 -178.4(4) . . . . ?
N12 C45 C46 C47 2.4(7) . . . . ?
C45 C46 C47 C48 0.9(7) . . . . ?
C46 C47 C48 C49 -2.4(7) . . . . ?
C45 N12 C49 C48 2.8(6) . . . . ?
Cu4 N12 C49 C48 -172.7(3) . . . . ?
C45 N12 C49 C50 -176.9(4) . . . . ?
Cu4 N12 C49 C50 7.6(5) . . . . ?
C47 C48 C49 N12 0.6(7) . . . . ?
C47 C48 C49 C50 -179.7(4) . . . . ?
C56 C51 C52 C53 -0.3(8) . . . . ?
C57 C51 C52 C53 177.4(5) . . . . ?
C51 C52 C53 C54 -0.2(8) . . . . ?
C52 C53 C54 C55 0.7(8) . . . . ?
C53 C54 C55 C56 -0.8(8) . . . . ?
C54 C55 C56 C51 0.4(8) . . . . ?
C52 C51 C56 C55 0.2(8) . . . . ?
C57 C51 C56 C55 -177.5(5) . . . . ?
C63 C58 C59 C60 -2.2(8) . . . . ?
C64 C58 C59 C60 178.4(5) . . . . ?
C58 C59 C60 C61 0.2(9) . . . . ?
C59 C60 C61 C62 1.3(9) . . . . ?
C60 C61 C62 C63 -0.8(8) . . . . ?
C59 C58 C63 C62 2.7(8) . . . . ?
C64 C58 C63 C62 -177.9(5) . . . . ?
C61 C62 C63 C58 -1.2(8) . . . . ?

_refine_diff_density_max         1.162
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.115



