# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_cunnn
_database_code_depnum_ccdc_archive 'CCDC 1539588'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_audit_creation_date             2017-05-09
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.03.14 svn.r3397 for OlexSys, GUI svn.r3563)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H40 Cu N10'
_chemical_formula_sum            'C32 H40 Cu N10'
_chemical_formula_weight         628.28
_chemical_absolute_configuration ?
_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'
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'

_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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   22.391(5)
_cell_length_b                   34.918(8)
_cell_length_c                   16.505(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12904(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    25651
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      2.959
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5296
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5271
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.959
_diffrn_ambient_temperature      298.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-APEX-II CCD area detector'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4035
_reflns_number_total             4717
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    sir92
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.026
_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)+(0.0345P)²+3.2654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55(3)
 0.45(3)
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. Rigid body (RIGU) restrains
 C1, H1A, H1B, H1C, C2, C3, H3, C4, C5, H5A, H5B, H5C, C6, H6A, H6B, C7, C8,
 H8, C9, H9, C10, C11, H11A, H11B, C12, C13, H13A, H13B, H13C, C14, H14, C15,
 C16, H16A, H16B, H16C, N1, N2, N3B, N4, N5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, H1AA, H1AB, H1AC, C2A, C3A, H3A, N1A, C4A, N2A, C5A, H5AA, H5AB, H5AC,
 C6A, H6AA, H6AB, N5A, C7A, C10A, C15A, N4A, C8A, H8A, C9A, H9A, C11A, H11C,
 H11D, C14A, H14A, C16A, H16D, H16E, H16F, C12A, C13A, H13D, H13E, H13F, N3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) C8(0.5)
 H8(0.5) C9(0.5) H9(0.5) C10(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5)
 C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14(0.5) C15(0.5) C16(0.5)
 H16A(0.5) H16B(0.5) H16C(0.5) N1(0.5) N2(0.5) N3B(0.5) N4(0.5) N5(0.5)
 C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2A(0.5) C3A(0.5) H3A(0.5) N1A(0.5)
 C4A(0.5) N2A(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5) C6A(0.5) H6AA(0.5)
 H6AB(0.5) N5A(0.5) C7A(0.5) C10A(0.5) C15A(0.5) N4A(0.5) C8A(0.5) H8A(0.5)
 C9A(0.5) H9A(0.5) C11A(0.5) H11C(0.5) H11D(0.5) C14A(0.5) H14A(0.5) C16A(0.5)
 H16D(0.5) H16E(0.5) H16F(0.5) C12A(0.5) C13A(0.5) H13D(0.5) H13E(0.5)
 H13F(0.5) N3A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C11(H11A,H11B), C22(H22A,H22B), C27(H27A,H27B), C6A(H6AA,H6AB),
 C11A(H11C,H11D)
5.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C14(H14), C19(H19), C24(H24), C25(H25), C30(H30),
 C3A(H3A), C8A(H8A), C9A(H9A), C14A(H14A)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C),
 C1A(H1AA,H1AB,H1AC), C5A(H5AA,H5AB,H5AC), C16A(H16D,H16E,H16F), C13A(H13D,H13E,
 H13F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.6172(8) 0.5682(5) 0.3326(11) 0.075(4) Uani 0.5 1 d . U . A 1
H1A H 0.6456 0.5841 0.3604 0.113 Uiso 0.5 1 calc GR U . A 1
H1B H 0.5779 0.5787 0.3390 0.113 Uiso 0.5 1 calc GR U . A 1
H1C H 0.6271 0.5673 0.2760 0.113 Uiso 0.5 1 calc GR U . A 1
C2 C 0.6190(9) 0.5286(4) 0.3672(11) 0.065(4) Uani 0.5 1 d . U . A 1
C3 C 0.6644(6) 0.5097(4) 0.4097(8) 0.065(4) Uani 0.5 1 d . U . A 1
H3 H 0.7004 0.5204 0.4261 0.079 Uiso 0.5 1 calc R U . A 1
C4 C 0.6467(6) 0.4728(4) 0.4230(10) 0.068(4) Uani 0.5 1 d . U . A 1
C5 C 0.6798(8) 0.4413(4) 0.4641(12) 0.095(4) Uani 0.5 1 d . U . A 1
H5A H 0.7195 0.4397 0.4424 0.143 Uiso 0.5 1 calc GR U . A 1
H5B H 0.6594 0.4175 0.4553 0.143 Uiso 0.5 1 calc GR U . A 1
H5C H 0.6819 0.4464 0.5212 0.143 Uiso 0.5 1 calc GR U . A 1
C6 C 0.5515(5) 0.4371(4) 0.3866(10) 0.062(3) Uani 0.5 1 d . U . A 1
H6A H 0.5139 0.4444 0.4112 0.074 Uiso 0.5 1 calc R U . A 1
H6B H 0.5681 0.4164 0.4189 0.074 Uiso 0.5 1 calc R U . A 1
C7 C 0.5394(6) 0.4225(4) 0.3062(8) 0.060(3) Uani 0.5 1 d . U . A 1
C8 C 0.5454(7) 0.3851(4) 0.2781(10) 0.068(4) Uani 0.5 1 d . U . A 1
H8 H 0.5586 0.3638 0.3067 0.081 Uiso 0.5 1 calc R U . A 1
C9 C 0.5269(6) 0.3869(4) 0.1963(9) 0.075(3) Uani 0.5 1 d . U . A 1
H9 H 0.5252 0.3663 0.1606 0.089 Uiso 0.5 1 calc R U . A 1
C10 C 0.5123(6) 0.4230(4) 0.1785(10) 0.053(3) Uani 0.5 1 d . U . A 1
C11 C 0.4900(6) 0.4406(4) 0.1007(8) 0.061(3) Uani 0.5 1 d . U . A 1
H11A H 0.5176 0.4604 0.0835 0.073 Uiso 0.5 1 calc R U . A 1
H11B H 0.4891 0.4211 0.0588 0.073 Uiso 0.5 1 calc R U . A 1
C12 C 0.3768(6) 0.4454(4) 0.0793(10) 0.047(3) Uani 0.5 1 d . U . A 1
C13 C 0.3745(6) 0.4116(4) 0.0213(9) 0.067(4) Uani 0.5 1 d . U . A 1
H13A H 0.3336 0.4056 0.0093 0.100 Uiso 0.5 1 calc GR U . A 1
H13B H 0.3934 0.3899 0.0459 0.100 Uiso 0.5 1 calc GR U . A 1
H13C H 0.3950 0.4181 -0.0279 0.100 Uiso 0.5 1 calc GR U . A 1
C14 C 0.3367(7) 0.4703(5) 0.1081(12) 0.056(3) Uani 0.5 1 d . U . A 1
H14 H 0.2960 0.4700 0.0969 0.067 Uiso 0.5 1 calc R U . A 1
C15 C 0.3652(10) 0.4963(6) 0.1567(16) 0.052(4) Uani 0.5 1 d . U . A 1
C16 C 0.3426(12) 0.5298(6) 0.2008(18) 0.069(5) Uani 0.5 1 d . U . A 1
H16A H 0.3000 0.5313 0.1945 0.104 Uiso 0.5 1 calc GR U . A 1
H16B H 0.3607 0.5526 0.1794 0.104 Uiso 0.5 1 calc GR U . A 1
H16C H 0.3522 0.5274 0.2572 0.104 Uiso 0.5 1 calc GR U . A 1
C17 C 0.52360(19) 0.60266(10) 0.8127(3) 0.0669(11) Uani 1 1 d . . . . .
H17A H 0.5224 0.6290 0.8292 0.100 Uiso 1 1 calc R . . . .
H17B H 0.5618 0.5919 0.8263 0.100 Uiso 1 1 calc R . . . .
H17C H 0.5175 0.6010 0.7552 0.100 Uiso 1 1 calc R . . . .
C18 C 0.47546(17) 0.58084(9) 0.8554(3) 0.0523(8) Uani 1 1 d . . . . .
C19 C 0.43261(18) 0.59476(11) 0.9084(2) 0.0608(10) Uani 1 1 d . . . . .
H19 H 0.4291 0.6199 0.9266 0.073 Uiso 1 1 calc R . . . .
C20 C 0.39625(16) 0.56447(11) 0.9293(2) 0.0567(10) Uani 1 1 d . . . . .
C21 C 0.3437(2) 0.56248(15) 0.9828(3) 0.0954(17) Uani 1 1 d . . . . .
H21A H 0.3358 0.5874 1.0050 0.143 Uiso 1 1 calc R . . . .
H21B H 0.3097 0.5540 0.9522 0.143 Uiso 1 1 calc R . . . .
H21C H 0.3514 0.5448 1.0260 0.143 Uiso 1 1 calc R . . . .
C22 C 0.3985(2) 0.49409(10) 0.8896(3) 0.0573(10) Uani 1 1 d . . . . .
H22A H 0.3647 0.4918 0.9261 0.069 Uiso 1 1 calc R . . . .
H22B H 0.4303 0.4782 0.9109 0.069 Uiso 1 1 calc R . . . .
C23 C 0.38081(15) 0.47919(9) 0.8089(2) 0.0508(9) Uani 1 1 d . . . . .
C24 C 0.32761(17) 0.46272(11) 0.7848(3) 0.0711(12) Uani 1 1 d . . . . .
H24 H 0.2935 0.4597 0.8163 0.085 Uiso 1 1 calc R . . . .
C25 C 0.33489(16) 0.45153(11) 0.7046(3) 0.0703(12) Uani 1 1 d . . . . .
H25 H 0.3065 0.4395 0.6724 0.084 Uiso 1 1 calc R . . . .
C26 C 0.39224(14) 0.46156(10) 0.6815(2) 0.0497(9) Uani 1 1 d . . . . .
C27 C 0.42270(14) 0.45720(10) 0.6019(3) 0.0518(9) Uani 1 1 d . . . . .
H27A H 0.3967 0.4433 0.5653 0.062 Uiso 1 1 calc R . . . .
H27B H 0.4295 0.4824 0.5789 0.062 Uiso 1 1 calc R . . . .
C28 C 0.49715(14) 0.40286(9) 0.5776(2) 0.0457(8) Uani 1 1 d . . . . .
C29 C 0.45776(17) 0.37824(11) 0.5267(3) 0.0663(11) Uani 1 1 d . . . . .
H29A H 0.4789 0.3554 0.5116 0.099 Uiso 1 1 calc R . . . .
H29B H 0.4227 0.3715 0.5569 0.099 Uiso 1 1 calc R . . . .
H29C H 0.4463 0.3920 0.4788 0.099 Uiso 1 1 calc R . . . .
C30 C 0.55548(14) 0.39763(9) 0.6016(2) 0.0477(8) Uani 1 1 d . . . . .
H30 H 0.5796 0.3767 0.5899 0.057 Uiso 1 1 calc R . . . .
C31 C 0.57144(14) 0.42961(9) 0.6466(2) 0.0448(8) Uani 1 1 d . . . . .
C32 C 0.63006(15) 0.43812(11) 0.6871(3) 0.0570(10) Uani 1 1 d . . . . .
H32A H 0.6573 0.4174 0.6775 0.085 Uiso 1 1 calc R . . . .
H32B H 0.6464 0.4614 0.6653 0.085 Uiso 1 1 calc R . . . .
H32C H 0.6239 0.4410 0.7443 0.085 Uiso 1 1 calc R . . . .
N1 N 0.5735(8) 0.5026(4) 0.3553(13) 0.062(3) Uani 0.5 1 d . U . A 1
N2 N 0.5916(6) 0.4693(3) 0.3910(8) 0.065(3) Uani 0.5 1 d . U . A 1
N3B N 0.5183(10) 0.4460(7) 0.2474(10) 0.052(3) Uani 0.5 1 d . U . A 1
N4 N 0.4305(6) 0.4571(4) 0.1094(9) 0.046(3) Uani 0.5 1 d . U . A 1
N5 N 0.4231(10) 0.4881(6) 0.1559(15) 0.049(3) Uani 0.5 1 d . U . A 1
N6 N 0.46723(12) 0.54320(8) 0.8434(2) 0.0505(7) Uani 1 1 d . . . . .
N7 N 0.41848(12) 0.53392(8) 0.88897(19) 0.0492(7) Uani 1 1 d . . . . .
N8 N 0.42051(10) 0.47839(7) 0.74559(19) 0.0427(6) Uani 1 1 d . . . . .
N9 N 0.48009(12) 0.43689(8) 0.60810(19) 0.0445(6) Uani 1 1 d . . . . .
N10 N 0.52539(12) 0.45434(8) 0.65102(19) 0.0453(7) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 0.25795(4) 0.0477(2) Uani 1 2 d S T P . .
Cu2 Cu 0.5000 0.5000 0.74587(3) 0.04033(17) Uani 1 2 d S T P . .
C1A C 0.6148(10) 0.5782(5) 0.3101(11) 0.073(4) Uani 0.5 1 d . U . A 2
H1AA H 0.6311 0.5986 0.3423 0.110 Uiso 0.5 1 calc GR U . A 2
H1AB H 0.5735 0.5833 0.2991 0.110 Uiso 0.5 1 calc GR U . A 2
H1AC H 0.6363 0.5764 0.2600 0.110 Uiso 0.5 1 calc GR U . A 2
C2A C 0.6201(7) 0.5417(4) 0.3547(10) 0.053(3) Uani 0.5 1 d . U . A 2
C3A C 0.6675(6) 0.5263(3) 0.3982(9) 0.064(3) Uani 0.5 1 d . U . A 2
H3A H 0.7044 0.5380 0.4057 0.076 Uiso 0.5 1 calc R U . A 2
N1A N 0.5745(8) 0.5159(3) 0.3565(11) 0.052(3) Uani 0.5 1 d . U . A 2
C4A C 0.6511(6) 0.4903(4) 0.4291(9) 0.056(3) Uani 0.5 1 d . U . A 2
N2A N 0.5941(5) 0.4857(3) 0.4019(7) 0.050(2) Uani 0.5 1 d . U . A 2
C5A C 0.6840(8) 0.4625(4) 0.4762(12) 0.102(5) Uani 0.5 1 d . U . A 2
H5AA H 0.7254 0.4697 0.4780 0.153 Uiso 0.5 1 calc GR U . A 2
H5AB H 0.6802 0.4377 0.4517 0.153 Uiso 0.5 1 calc GR U . A 2
H5AC H 0.6683 0.4617 0.5303 0.153 Uiso 0.5 1 calc GR U . A 2
C6A C 0.5534(5) 0.4531(3) 0.4136(7) 0.054(2) Uani 0.5 1 d . U . A 2
H6AA H 0.5150 0.4626 0.4319 0.065 Uiso 0.5 1 calc R U . A 2
H6AB H 0.5694 0.4366 0.4556 0.065 Uiso 0.5 1 calc R U . A 2
N5A N 0.4321(10) 0.4804(6) 0.1697(15) 0.052(4) Uani 0.5 1 d . U . A 2
C7A C 0.5448(6) 0.4304(4) 0.3381(10) 0.056(3) Uani 0.5 1 d . U . A 2
C10A C 0.5219(6) 0.4215(4) 0.2117(10) 0.058(3) Uani 0.5 1 d . U . A 2
C15A C 0.3737(12) 0.4877(6) 0.1539(15) 0.053(4) Uani 0.5 1 d . U . A 2
N4A N 0.4451(7) 0.4488(4) 0.1210(10) 0.055(3) Uani 0.5 1 d . U . A 2
C8A C 0.5519(5) 0.3930(3) 0.3231(8) 0.072(3) Uani 0.5 1 d . U . A 2
H8A H 0.5647 0.3747 0.3603 0.086 Uiso 0.5 1 calc R U . A 2
C9A C 0.5364(6) 0.3858(4) 0.2408(10) 0.069(4) Uani 0.5 1 d . U . A 2
H9A H 0.5362 0.3625 0.2133 0.082 Uiso 0.5 1 calc R U . A 2
C11A C 0.5037(5) 0.4320(4) 0.1272(10) 0.059(3) Uani 0.5 1 d . U . A 2
H11C H 0.5327 0.4499 0.1055 0.070 Uiso 0.5 1 calc R U . A 2
H11D H 0.5049 0.4091 0.0938 0.070 Uiso 0.5 1 calc R U . A 2
C14A C 0.3493(8) 0.4607(5) 0.0984(11) 0.057(4) Uani 0.5 1 d . U . A 2
H14A H 0.3101 0.4591 0.0802 0.069 Uiso 0.5 1 calc R U . A 2
C16A C 0.3377(12) 0.5195(6) 0.1953(15) 0.068(5) Uani 0.5 1 d . U . A 2
H16D H 0.3171 0.5092 0.2414 0.102 Uiso 0.5 1 calc GR U . A 2
H16E H 0.3091 0.5298 0.1578 0.102 Uiso 0.5 1 calc GR U . A 2
H16F H 0.3642 0.5395 0.2127 0.102 Uiso 0.5 1 calc GR U . A 2
C12A C 0.3962(6) 0.4374(5) 0.0778(11) 0.052(3) Uani 0.5 1 d . U . A 2
C13A C 0.3991(7) 0.4043(5) 0.0196(13) 0.084(5) Uani 0.5 1 d . U . A 2
H13D H 0.4376 0.4038 -0.0059 0.126 Uiso 0.5 1 calc GR U . A 2
H13E H 0.3687 0.4072 -0.0210 0.126 Uiso 0.5 1 calc GR U . A 2
H13F H 0.3928 0.3808 0.0484 0.126 Uiso 0.5 1 calc GR U . A 2
N3A N 0.5271(9) 0.4484(6) 0.2687(10) 0.051(3) Uani 0.5 1 d . U . 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.497(16) . ?
C2 C3 1.40(2) . ?
C2 N1 1.38(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(17) . ?
C4 C5 1.491(17) . ?
C4 N2 1.349(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.447(16) . ?
C6 N2 1.440(15) . ?
C7 C8 1.39(2) . ?
C7 N3B 1.35(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.414(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.336(17) . ?
C10 C11 1.509(17) . ?
C10 N3B 1.40(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 N4 1.459(14) . ?
C12 C13 1.520(18) . ?
C12 C14 1.337(16) . ?
C12 N4 1.364(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.37(3) . ?
C15 C16 1.47(2) . ?
C15 N5 1.33(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.496(6) . ?
C18 C19 1.386(5) . ?
C18 N6 1.342(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(6) . ?
C20 C21 1.473(6) . ?
C20 N7 1.352(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.484(6) . ?
C22 N7 1.462(4) . ?
C23 C24 1.381(5) . ?
C23 N8 1.372(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(5) . ?
C26 C27 1.488(5) . ?
C26 N8 1.365(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N9 1.471(4) . ?
C28 C29 1.491(5) . ?
C28 C30 1.377(4) . ?
C28 N9 1.346(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.388(5) . ?
C31 C32 1.502(5) . ?
C31 N10 1.347(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 N2 1.366(16) . ?
N1 Cu1 2.30(2) . ?
N3B Cu1 1.94(2) . ?
N4 N5 1.34(2) . ?
N5 Cu1 2.44(2) . ?
N6 N7 1.365(4) . ?
N6 Cu2 2.324(3) . ?
N8 Cu2 1.933(2) . ?
N9 N10 1.379(4) . ?
N10 Cu2 2.305(3) . ?
Cu1 N1 2.30(2) 2_665 ?
Cu1 N3B 1.94(2) 2_665 ?
Cu1 N5 2.44(2) 2_665 ?
Cu1 N1A 2.395(18) 2_665 ?
Cu1 N1A 2.395(18) . ?
Cu1 N5A 2.21(2) . ?
Cu1 N5A 2.21(2) 2_665 ?
Cu1 N3A 1.91(2) . ?
Cu1 N3A 1.91(2) 2_665 ?
Cu2 N6 2.324(3) 2_665 ?
Cu2 N8 1.933(2) 2_665 ?
Cu2 N10 2.305(3) 2_665 ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C2A 1.477(15) . ?
C2A C3A 1.389(18) . ?
C2A N1A 1.363(18) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.407(15) . ?
N1A N2A 1.367(16) . ?
C4A N2A 1.361(15) . ?
C4A C5A 1.445(17) . ?
N2A C6A 1.470(13) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.490(17) . ?
N5A C15A 1.36(3) . ?
N5A N4A 1.40(2) . ?
C7A C8A 1.339(16) . ?
C7A N3A 1.37(2) . ?
C10A C9A 1.37(2) . ?
C10A C11A 1.498(17) . ?
C10A N3A 1.34(2) . ?
C15A C14A 1.43(3) . ?
C15A C16A 1.53(2) . ?
N4A C11A 1.441(15) . ?
N4A C12A 1.367(18) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.425(19) . ?
C9A H9A 0.9300 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C14A H14A 0.9300 . ?
C14A C12A 1.370(15) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C12A C13A 1.505(19) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 130.3(16) . . ?
N1 C2 C1 122.3(15) . . ?
N1 C2 C3 107.2(12) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 C2 108.4(13) . . ?
C4 C3 H3 125.8 . . ?
C3 C4 C5 128.8(12) . . ?
N2 C4 C3 106.7(11) . . ?
N2 C4 C5 124.5(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
N2 C6 H6A 108.3 . . ?
N2 C6 H6B 108.3 . . ?
N2 C6 C7 115.9(12) . . ?
C8 C7 C6 128.1(14) . . ?
N3B C7 C6 120.7(14) . . ?
N3B C7 C8 111.2(13) . . ?
C7 C8 H8 127.8 . . ?
C7 C8 C9 104.4(12) . . ?
C9 C8 H8 127.8 . . ?
C8 C9 H9 125.6 . . ?
C10 C9 C8 108.9(14) . . ?
C10 C9 H9 125.6 . . ?
C9 C10 C11 130.7(14) . . ?
C9 C10 N3B 109.8(15) . . ?
N3B C10 C11 119.5(12) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N4 C11 C10 112.2(11) . . ?
N4 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
C14 C12 C13 134.8(13) . . ?
C14 C12 N4 105.6(12) . . ?
N4 C12 C13 119.5(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14 125.5 . . ?
C12 C14 C15 109.0(14) . . ?
C15 C14 H14 125.5 . . ?
C14 C15 C16 131.1(18) . . ?
N5 C15 C14 107.9(15) . . ?
N5 C15 C16 121(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C19 C18 C17 128.1(3) . . ?
N6 C18 C17 121.8(4) . . ?
N6 C18 C19 110.0(3) . . ?
C18 C19 H19 126.4 . . ?
C20 C19 C18 107.3(3) . . ?
C20 C19 H19 126.4 . . ?
C19 C20 C21 131.1(4) . . ?
N7 C20 C19 105.4(3) . . ?
N7 C20 C21 123.5(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
N7 C22 H22A 108.7 . . ?
N7 C22 H22B 108.7 . . ?
N7 C22 C23 114.1(3) . . ?
C24 C23 C22 129.3(4) . . ?
N8 C23 C22 121.2(3) . . ?
N8 C23 C24 109.3(4) . . ?
C23 C24 H24 126.6 . . ?
C23 C24 C25 106.8(3) . . ?
C25 C24 H24 126.6 . . ?
C24 C25 H25 126.3 . . ?
C26 C25 C24 107.5(4) . . ?
C26 C25 H25 126.3 . . ?
C25 C26 C27 130.0(3) . . ?
N8 C26 C25 109.0(3) . . ?
N8 C26 C27 121.0(3) . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
N9 C27 C26 112.9(3) . . ?
N9 C27 H27A 109.0 . . ?
N9 C27 H27B 109.0 . . ?
C30 C28 C29 130.3(3) . . ?
N9 C28 C29 123.5(3) . . ?
N9 C28 C30 106.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30 126.5 . . ?
C28 C30 C31 107.0(3) . . ?
C31 C30 H30 126.5 . . ?
C30 C31 C32 128.5(3) . . ?
N10 C31 C30 110.3(3) . . ?
N10 C31 C32 121.2(3) . . ?
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 . . ?
C2 N1 Cu1 130.8(12) . . ?
N2 N1 C2 106.3(14) . . ?
N2 N1 Cu1 118.7(9) . . ?
C4 N2 C6 131.4(11) . . ?
C4 N2 N1 111.4(12) . . ?
N1 N2 C6 117.2(11) . . ?
C7 N3B C10 105.7(17) . . ?
C7 N3B Cu1 126.7(12) . . ?
C10 N3B Cu1 127.6(12) . . ?
C12 N4 C11 130.6(13) . . ?
N5 N4 C11 119.3(14) . . ?
N5 N4 C12 110.0(12) . . ?
C15 N5 N4 107.5(17) . . ?
C15 N5 Cu1 130.1(17) . . ?
N4 N5 Cu1 116.5(10) . . ?
C18 N6 N7 105.1(3) . . ?
C18 N6 Cu2 134.0(3) . . ?
N7 N6 Cu2 118.7(2) . . ?
C20 N7 C22 129.4(3) . . ?
C20 N7 N6 112.2(3) . . ?
N6 N7 C22 118.4(3) . . ?
C23 N8 Cu2 125.9(2) . . ?
C26 N8 C23 107.3(3) . . ?
C26 N8 Cu2 126.6(2) . . ?
C28 N9 C27 130.4(3) . . ?
C28 N9 N10 111.9(3) . . ?
N10 N9 C27 117.7(3) . . ?
C31 N10 N9 104.6(3) . . ?
C31 N10 Cu2 132.0(2) . . ?
N9 N10 Cu2 118.2(2) . . ?
N1 Cu1 N1 91.4(10) . 2_665 ?
N1 Cu1 N5 88.3(8) . 2_665 ?
N1 Cu1 N5 172.5(5) 2_665 2_665 ?
N1 Cu1 N5 172.5(5) . . ?
N1 Cu1 N5 88.3(8) 2_665 . ?
N3B Cu1 N1 100.1(7) 2_665 . ?
N3B Cu1 N1 87.1(5) 2_665 2_665 ?
N3B Cu1 N1 100.1(7) . 2_665 ?
N3B Cu1 N1 87.1(5) . . ?
N3B Cu1 N3B 169.7(10) . 2_665 ?
N3B Cu1 N5 87.4(8) 2_665 . ?
N3B Cu1 N5 87.4(8) . 2_665 ?
N3B Cu1 N5 85.5(6) . . ?
N3B Cu1 N5 85.5(6) 2_665 2_665 ?
N5 Cu1 N5 92.9(13) 2_665 . ?
N1A Cu1 N1A 94.4(9) 2_665 . ?
N5A Cu1 N1A 84.1(9) 2_665 . ?
N5A Cu1 N1A 84.1(9) . 2_665 ?
N5A Cu1 N1A 175.4(6) 2_665 2_665 ?
N5A Cu1 N1A 175.4(6) . . ?
N5A Cu1 N5A 97.7(15) . 2_665 ?
N3A Cu1 N1A 86.5(7) . 2_665 ?
N3A Cu1 N1A 86.2(5) 2_665 2_665 ?
N3A Cu1 N1A 86.2(5) . . ?
N3A Cu1 N1A 86.5(7) 2_665 . ?
N3A Cu1 N5A 89.3(7) 2_665 2_665 ?
N3A Cu1 N5A 89.3(7) . . ?
N3A Cu1 N5A 97.7(8) 2_665 . ?
N3A Cu1 N5A 97.7(8) . 2_665 ?
N3A Cu1 N3A 169.3(10) 2_665 . ?
N6 Cu2 N6 92.39(15) 2_665 . ?
N8 Cu2 N6 92.24(11) 2_665 . ?
N8 Cu2 N6 87.96(11) . . ?
N8 Cu2 N6 92.23(11) . 2_665 ?
N8 Cu2 N6 87.95(11) 2_665 2_665 ?
N8 Cu2 N8 179.73(19) 2_665 . ?
N8 Cu2 N10 87.45(10) 2_665 2_665 ?
N8 Cu2 N10 92.36(11) . 2_665 ?
N8 Cu2 N10 92.36(11) 2_665 . ?
N8 Cu2 N10 87.45(10) . . ?
N10 Cu2 N6 175.29(10) . . ?
N10 Cu2 N6 86.76(9) 2_665 . ?
N10 Cu2 N6 175.29(10) 2_665 2_665 ?
N10 Cu2 N6 86.76(9) . 2_665 ?
N10 Cu2 N10 94.47(15) 2_665 . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C3A C2A C1A 130.8(13) . . ?
N1A C2A C1A 121.4(14) . . ?
N1A C2A C3A 107.8(12) . . ?
C2A C3A H3A 125.3 . . ?
C2A C3A C4A 109.5(11) . . ?
C4A C3A H3A 125.3 . . ?
C2A N1A Cu1 131.3(11) . . ?
C2A N1A N2A 106.3(13) . . ?
N2A N1A Cu1 114.7(8) . . ?
C3A C4A C5A 131.4(12) . . ?
N2A C4A C3A 103.4(10) . . ?
N2A C4A C5A 125.2(12) . . ?
N1A N2A C6A 118.0(11) . . ?
C4A N2A N1A 113.0(10) . . ?
C4A N2A C6A 129.0(11) . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N2A C6A H6AA 109.1 . . ?
N2A C6A H6AB 109.1 . . ?
N2A C6A C7A 112.5(9) . . ?
H6AA C6A H6AB 107.8 . . ?
C7A C6A H6AA 109.1 . . ?
C7A C6A H6AB 109.1 . . ?
C15A N5A Cu1 136.9(16) . . ?
C15A N5A N4A 103.9(15) . . ?
N4A N5A Cu1 118.6(11) . . ?
C8A C7A C6A 131.2(13) . . ?
C8A C7A N3A 109.2(15) . . ?
N3A C7A C6A 119.5(12) . . ?
C9A C10A C11A 127.7(15) . . ?
N3A C10A C9A 111.8(13) . . ?
N3A C10A C11A 120.4(13) . . ?
N5A C15A C14A 111.6(14) . . ?
N5A C15A C16A 124(2) . . ?
C14A C15A C16A 124(2) . . ?
N5A N4A C11A 118.2(12) . . ?
C12A N4A N5A 111.2(12) . . ?
C12A N4A C11A 130.4(12) . . ?
C7A C8A H8A 125.7 . . ?
C7A C8A C9A 108.6(13) . . ?
C9A C8A H8A 125.7 . . ?
C10A C9A C8A 103.4(13) . . ?
C10A C9A H9A 128.3 . . ?
C8A C9A H9A 128.3 . . ?
C10A C11A H11C 108.7 . . ?
C10A C11A H11D 108.7 . . ?
N4A C11A C10A 114.4(12) . . ?
N4A C11A H11C 108.7 . . ?
N4A C11A H11D 108.7 . . ?
H11C C11A H11D 107.6 . . ?
C15A C14A H14A 127.5 . . ?
C12A C14A C15A 105.0(14) . . ?
C12A C14A H14A 127.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N4A C12A C14A 108.2(13) . . ?
N4A C12A C13A 121.4(11) . . ?
C14A C12A C13A 130.3(13) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C7A N3A Cu1 127.3(13) . . ?
C10A N3A Cu1 124.9(11) . . ?
C10A N3A C7A 106.9(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -175.1(17) . . . . ?
C1 C2 N1 N2 176.5(16) . . . . ?
C1 C2 N1 Cu1 21(3) . . . . ?
C2 C3 C4 C5 178.7(16) . . . . ?
C2 C3 C4 N2 -1.1(17) . . . . ?
C2 N1 N2 C4 -1.5(19) . . . . ?
C2 N1 N2 C6 -179.7(14) . . . . ?
C3 C2 N1 N2 0.8(19) . . . . ?
C3 C2 N1 Cu1 -155.2(13) . . . . ?
C3 C4 N2 C6 179.5(15) . . . . ?
C3 C4 N2 N1 1.7(18) . . . . ?
C5 C4 N2 C6 0(3) . . . . ?
C5 C4 N2 N1 -178.2(16) . . . . ?
C6 C7 C8 C9 179.2(13) . . . . ?
C6 C7 N3B C10 179.4(13) . . . . ?
C6 C7 N3B Cu1 -1(2) . . . . ?
C7 C6 N2 C4 -113.9(17) . . . . ?
C7 C6 N2 N1 63.8(18) . . . . ?
C7 C8 C9 C10 0.9(17) . . . . ?
C8 C7 N3B C10 -1.8(19) . . . . ?
C8 C7 N3B Cu1 177.9(15) . . . . ?
C8 C9 C10 C11 180.0(14) . . . . ?
C8 C9 C10 N3B -2.1(18) . . . . ?
C9 C10 C11 N4 117.9(15) . . . . ?
C9 C10 N3B C7 2.5(18) . . . . ?
C9 C10 N3B Cu1 -177.3(14) . . . . ?
C10 C11 N4 C12 -109.4(17) . . . . ?
C10 C11 N4 N5 68(2) . . . . ?
C11 C10 N3B C7 -179.4(12) . . . . ?
C11 C10 N3B Cu1 1(2) . . . . ?
C11 N4 N5 C15 -177.3(17) . . . . ?
C11 N4 N5 Cu1 -21(2) . . . . ?
C12 C14 C15 C16 178(2) . . . . ?
C12 C14 C15 N5 2(2) . . . . ?
C12 N4 N5 C15 1(2) . . . . ?
C12 N4 N5 Cu1 156.3(13) . . . . ?
C13 C12 C14 C15 -177.2(19) . . . . ?
C13 C12 N4 C11 -5(2) . . . . ?
C13 C12 N4 N5 177.1(16) . . . . ?
C14 C12 N4 C11 178.1(15) . . . . ?
C14 C12 N4 N5 0.6(19) . . . . ?
C14 C15 N5 N4 -1(3) . . . . ?
C14 C15 N5 Cu1 -152.8(18) . . . . ?
C16 C15 N5 N4 -178(2) . . . . ?
C16 C15 N5 Cu1 31(3) . . . . ?
C17 C18 C19 C20 177.1(4) . . . . ?
C17 C18 N6 N7 -177.3(3) . . . . ?
C17 C18 N6 Cu2 -15.1(5) . . . . ?
C18 C19 C20 C21 -179.6(4) . . . . ?
C18 C19 C20 N7 0.3(4) . . . . ?
C18 N6 N7 C20 -0.3(4) . . . . ?
C18 N6 N7 C22 -179.0(3) . . . . ?
C19 C18 N6 N7 0.5(4) . . . . ?
C19 C18 N6 Cu2 162.7(3) . . . . ?
C19 C20 N7 C22 178.6(4) . . . . ?
C19 C20 N7 N6 -0.1(4) . . . . ?
C21 C20 N7 C22 -1.5(6) . . . . ?
C21 C20 N7 N6 179.9(4) . . . . ?
C22 C23 C24 C25 -176.4(4) . . . . ?
C22 C23 N8 C26 177.0(3) . . . . ?
C22 C23 N8 Cu2 -6.4(4) . . . . ?
C23 C22 N7 C20 120.8(4) . . . . ?
C23 C22 N7 N6 -60.7(4) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C23 N8 C26 0.3(4) . . . . ?
C24 C23 N8 Cu2 176.9(2) . . . . ?
C24 C25 C26 C27 -178.2(4) . . . . ?
C24 C25 C26 N8 0.4(5) . . . . ?
C25 C26 C27 N9 -126.4(4) . . . . ?
C25 C26 N8 C23 -0.4(4) . . . . ?
C25 C26 N8 Cu2 -177.0(2) . . . . ?
C26 C27 N9 C28 115.2(4) . . . . ?
C26 C27 N9 N10 -65.2(4) . . . . ?
C27 C26 N8 C23 178.3(3) . . . . ?
C27 C26 N8 Cu2 1.7(4) . . . . ?
C27 N9 N10 C31 179.9(3) . . . . ?
C27 N9 N10 Cu2 22.3(4) . . . . ?
C28 C30 C31 C32 179.7(4) . . . . ?
C28 C30 C31 N10 -0.2(4) . . . . ?
C28 N9 N10 C31 -0.5(4) . . . . ?
C28 N9 N10 Cu2 -158.0(2) . . . . ?
C29 C28 C30 C31 178.4(4) . . . . ?
C29 C28 N9 C27 1.3(6) . . . . ?
C29 C28 N9 N10 -178.3(3) . . . . ?
C30 C28 N9 C27 180.0(4) . . . . ?
C30 C28 N9 N10 0.3(4) . . . . ?
C30 C31 N10 N9 0.4(4) . . . . ?
C30 C31 N10 Cu2 153.5(2) . . . . ?
C32 C31 N10 N9 -179.5(3) . . . . ?
C32 C31 N10 Cu2 -26.4(5) . . . . ?
N1 C2 C3 C4 0.2(19) . . . . ?
N2 C6 C7 C8 126.3(15) . . . . ?
N2 C6 C7 N3B -55.2(18) . . . . ?
N3B C7 C8 C9 0.6(18) . . . . ?
N3B C10 C11 N4 -59.8(18) . . . . ?
N4 C12 C14 C15 -2(2) . . . . ?
N6 C18 C19 C20 -0.5(4) . . . . ?
N7 C22 C23 C24 -124.5(4) . . . . ?
N7 C22 C23 N8 59.4(4) . . . . ?
N8 C23 C24 C25 0.0(4) . . . . ?
N8 C26 C27 N9 55.1(4) . . . . ?
N9 C28 C30 C31 -0.1(4) . . . . ?
Cu1 N1 N2 C4 157.9(12) . . . . ?
Cu1 N1 N2 C6 -20(2) . . . . ?
Cu1 N1A N2A C4A 152.3(10) . . . . ?
Cu1 N1A N2A C6A -26.5(15) . . . . ?
Cu1 N5A C15A C14A -168(2) . . . . ?
Cu1 N5A C15A C16A 8(4) . . . . ?
Cu1 N5A N4A C11A -4(3) . . . . ?
Cu1 N5A N4A C12A 172.0(14) . . . . ?
Cu2 N6 N7 C20 -165.8(2) . . . . ?
Cu2 N6 N7 C22 15.4(4) . . . . ?
C1A C2A C3A C4A -179.3(16) . . . . ?
C1A C2A N1A Cu1 33(2) . . . . ?
C1A C2A N1A N2A 179.7(14) . . . . ?
C2A C3A C4A N2A 0.3(16) . . . . ?
C2A C3A C4A C5A 178.5(17) . . . . ?
C2A N1A N2A C4A -0.8(17) . . . . ?
C2A N1A N2A C6A -179.6(12) . . . . ?
C3A C2A N1A Cu1 -145.8(12) . . . . ?
C3A C2A N1A N2A 1.0(17) . . . . ?
C3A C4A N2A N1A 0.3(16) . . . . ?
C3A C4A N2A C6A 178.9(12) . . . . ?
N1A C2A C3A C4A -0.8(18) . . . . ?
N1A N2A C6A C7A 70.8(15) . . . . ?
C4A N2A C6A C7A -107.8(14) . . . . ?
N2A C6A C7A C8A 125.7(13) . . . . ?
N2A C6A C7A N3A -53.8(17) . . . . ?
C5A C4A N2A N1A -178.0(16) . . . . ?
C5A C4A N2A C6A 1(2) . . . . ?
C6A C7A C8A C9A 178.8(13) . . . . ?
C6A C7A N3A Cu1 -10(2) . . . . ?
C6A C7A N3A C10A -178.9(12) . . . . ?
N5A C15A C14A C12A -3(2) . . . . ?
N5A N4A C11A C10A 53(2) . . . . ?
N5A N4A C12A C14A -1(2) . . . . ?
N5A N4A C12A C13A 178.8(18) . . . . ?
C7A C8A C9A C10A 1.2(16) . . . . ?
C15A N5A N4A C11A -176.2(17) . . . . ?
C15A N5A N4A C12A 0(2) . . . . ?
C15A C14A C12A N4A 2(2) . . . . ?
C15A C14A C12A C13A -177.7(19) . . . . ?
N4A N5A C15A C14A 2(3) . . . . ?
N4A N5A C15A C16A 178(2) . . . . ?
C8A C7A N3A Cu1 170.7(14) . . . . ?
C8A C7A N3A C10A 1.5(18) . . . . ?
C9A C10A C11A N4A 119.8(16) . . . . ?
C9A C10A N3A Cu1 -170.2(15) . . . . ?
C9A C10A N3A C7A -0.7(19) . . . . ?
C11A C10A C9A C8A 178.0(12) . . . . ?
C11A C10A N3A Cu1 11(2) . . . . ?
C11A C10A N3A C7A -179.2(13) . . . . ?
C11A N4A C12A C14A 173.7(17) . . . . ?
C11A N4A C12A C13A -6(3) . . . . ?
C16A C15A C14A C12A -178.8(19) . . . . ?
C12A N4A C11A C10A -121.6(18) . . . . ?
N3A C7A C8A C9A -1.7(17) . . . . ?
N3A C10A C9A C8A -0.3(18) . . . . ?
N3A C10A C11A N4A -62.0(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(3)
2 0.45(3)
####################################################################### 
# 
# 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_Cu4I2
_database_code_depnum_ccdc_archive 'CCDC 1539587'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 Cu4 I2 N10'
_chemical_formula_weight         1072.70

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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

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

_cell_length_a                   15.1031(18)
_cell_length_b                   17.648(2)
_cell_length_c                   13.8061(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3679.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20998
_cell_measurement_theta_min      2.308
_cell_measurement_theta_max      24.999

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   0.720274
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    3.997
_shelx_estimated_absorpt_T_min   0.245
_shelx_estimated_absorpt_T_max   0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Brucker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20998
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3204
_reflns_number_gt                3175
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       apex2
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+3.0077P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.245(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3204
_refine_ls_number_parameters     218
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0170
_refine_ls_wR_factor_ref         0.0458
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
C1 C 0.1288(4) 0.0760(3) 0.3629(4) 0.0260(12) Uani 1 1 d . . . . .
H1A H 0.1512 0.0789 0.2964 0.039 Uiso 1 1 calc R U . . .
H1B H 0.1598 0.1132 0.4033 0.039 Uiso 1 1 calc R U . . .
H1C H 0.1390 0.0250 0.3887 0.039 Uiso 1 1 calc R U . . .
C3 C -0.0231(3) 0.1115(2) 0.2858(3) 0.0215(9) Uani 1 1 d . . . . .
H3 H -0.0065 0.1152 0.2196 0.026 Uiso 1 1 calc R U . . .
C4 C -0.1062(3) 0.1237(3) 0.3244(3) 0.0222(9) Uani 1 1 d . . . . .
C5 C -0.1918(3) 0.1458(3) 0.2785(4) 0.0374(12) Uani 1 1 d . . . . .
H5A H -0.1834 0.1514 0.2085 0.056 Uiso 1 1 calc R U . . .
H5B H -0.2362 0.1065 0.2909 0.056 Uiso 1 1 calc R U . . .
H5C H -0.2121 0.1940 0.3059 0.056 Uiso 1 1 calc R U . . .
C6 C -0.1686(3) 0.1118(3) 0.4946(3) 0.0203(9) Uani 1 1 d . . . . .
H6A H -0.1778 0.0591 0.5172 0.024 Uiso 1 1 calc R U . . .
H6B H -0.2245 0.1293 0.4646 0.024 Uiso 1 1 calc R U . . .
C7 C -0.1482(3) 0.1607(2) 0.5795(3) 0.0188(8) Uani 1 1 d . . . . .
C8 C -0.1766(3) 0.2330(3) 0.5990(4) 0.0222(9) Uani 1 1 d . . . . .
H8 H -0.2157 0.2626 0.5608 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1331(3) 0.0512(2) 0.9449(3) 0.0229(10) Uani 1 1 d . . . . .
H10A H 0.1487 0.0649 1.0115 0.034 Uiso 1 1 calc R U . . .
H10B H 0.1839 0.0606 0.9023 0.034 Uiso 1 1 calc R U . . .
H10C H 0.0827 0.0820 0.9235 0.034 Uiso 1 1 calc R U . . .
C13 C 0.0620(3) -0.2268(2) 1.0206(3) 0.0266(10) Uani 1 1 d . . . . .
H13A H 0.0739 -0.2240 1.0903 0.040 Uiso 1 1 calc R U . . .
H13B H 0.0003 -0.2417 1.0101 0.040 Uiso 1 1 calc R U . . .
H13C H 0.1013 -0.2644 0.9910 0.040 Uiso 1 1 calc R U . . .
C15 C 0.0836(2) -0.1955(2) 0.7158(3) 0.0174(8) Uani 1 1 d . . . . .
C16 C 0.1360(3) -0.2548(2) 0.6873(3) 0.0215(9) Uani 1 1 d . . . . .
H16 H 0.1437 -0.3016 0.7204 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0316(3) 0.0928(2) 0.3634(3) 0.0179(9) Uani 1 1 d . . . . .
C9 C 0.1086(3) -0.0312(2) 0.9407(3) 0.0177(8) Uani 1 1 d . . . . .
C11 C 0.1047(3) -0.0834(2) 1.0154(3) 0.0198(9) Uani 1 1 d . . . . .
H11 H 0.1177 -0.0743 1.0816 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0783(3) -0.1506(2) 0.9754(3) 0.0198(9) Uani 1 1 d . . . . .
C14 C 0.0282(3) -0.1876(2) 0.8054(3) 0.0198(9) Uani 1 1 d . . . . .
H14A H -0.0305 -0.1674 0.7870 0.024 Uiso 1 1 calc R U . . .
H14B H 0.0190 -0.2385 0.8338 0.024 Uiso 1 1 calc R U . . .
N1 N -0.0145(2) 0.09228(18) 0.4471(3) 0.0169(7) Uani 1 1 d . . . . .
N2 N -0.0989(2) 0.1121(2) 0.4213(3) 0.0186(7) Uani 1 1 d . . . . .
N3 N -0.0898(2) 0.13584(18) 0.6508(3) 0.0171(6) Uani 1 1 d . . . . .
N4 N 0.0844(2) -0.0638(2) 0.8563(3) 0.0181(7) Uani 1 1 d . . . . .
N5 N 0.0669(3) -0.1382(2) 0.8793(2) 0.0175(8) Uani 1 1 d . . . . .
Cu1 Cu 0.01747(3) 0.08382(3) 0.58653(4) 0.01813(13) Uani 1 1 d . . . . .
Cu2 Cu 0.09266(3) -0.03288(3) 0.71713(4) 0.01827(12) Uani 1 1 d . . . . .
I1 I 0.17007(2) 0.08323(2) 0.65685(2) 0.02094(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
C1 C2 1.498(7) . ?
C3 C4 1.381(6) . ?
C3 C2 1.393(6) . ?
C4 N2 1.358(6) . ?
C4 C5 1.492(7) . ?
C6 N2 1.460(5) . ?
C6 C7 1.488(6) . ?
C7 C8 1.373(6) . ?
C7 N3 1.393(5) . ?
C8 C16 1.418(6) 2 ?
C10 C9 1.502(6) . ?
C13 C12 1.502(6) . ?
C15 C16 1.370(6) . ?
C15 N3 1.386(5) 2 ?
C15 C14 1.500(6) . ?
C16 C8 1.418(6) 2 ?
C2 N1 1.348(6) . ?
C9 N4 1.349(6) . ?
C9 C11 1.384(6) . ?
C11 C12 1.368(6) . ?
C12 N5 1.355(5) . ?
C14 N5 1.465(5) . ?
N1 N2 1.369(5) . ?
N1 Cu1 1.991(4) . ?
N3 C15 1.386(5) 2 ?
N3 Cu2 2.035(3) 2 ?
N3 Cu1 2.063(3) . ?
N4 N5 1.375(5) . ?
N4 Cu2 2.002(4) . ?
Cu1 I1 2.5008(6) . ?
Cu1 Cu2 2.6126(7) 2 ?
Cu1 Cu2 2.9634(7) . ?
Cu1 Cu1 3.0053(10) 2 ?
Cu2 N3 2.035(3) 2 ?
Cu2 I1 2.5016(6) . ?
Cu2 Cu1 2.6126(7) 2 ?
Cu2 Cu2 3.0299(10) 2 ?

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 C3 C2 106.2(4) . . ?
N2 C4 C3 106.4(4) . . ?
N2 C4 C5 121.9(4) . . ?
C3 C4 C5 131.7(4) . . ?
N2 C6 C7 113.2(3) . . ?
C8 C7 N3 110.5(4) . . ?
C8 C7 C6 129.0(4) . . ?
N3 C7 C6 120.4(4) . . ?
C7 C8 C16 106.7(4) . 2 ?
C16 C15 N3 110.8(4) . 2 ?
C16 C15 C14 129.0(4) . . ?
N3 C15 C14 120.1(3) 2 . ?
C15 C16 C8 106.8(4) . 2 ?
N1 C2 C3 110.8(4) . . ?
N1 C2 C1 120.6(4) . . ?
C3 C2 C1 128.6(4) . . ?
N4 C9 C11 110.3(4) . . ?
N4 C9 C10 120.9(4) . . ?
C11 C9 C10 128.8(4) . . ?
C12 C11 C9 106.8(4) . . ?
N5 C12 C11 106.9(4) . . ?
N5 C12 C13 122.1(4) . . ?
C11 C12 C13 131.0(4) . . ?
N5 C14 C15 114.0(3) . . ?
C2 N1 N2 104.9(4) . . ?
C2 N1 Cu1 134.7(3) . . ?
N2 N1 Cu1 119.7(3) . . ?
C4 N2 N1 111.7(4) . . ?
C4 N2 C6 128.6(4) . . ?
N1 N2 C6 119.4(3) . . ?
C15 N3 C7 105.2(3) 2 . ?
C15 N3 Cu2 112.8(3) 2 2 ?
C7 N3 Cu2 125.8(3) . 2 ?
C15 N3 Cu1 124.3(2) 2 . ?
C7 N3 Cu1 109.4(3) . . ?
Cu2 N3 Cu1 79.21(11) 2 . ?
C9 N4 N5 105.1(3) . . ?
C9 N4 Cu2 134.0(3) . . ?
N5 N4 Cu2 119.6(3) . . ?
C12 N5 N4 110.9(3) . . ?
C12 N5 C14 129.4(4) . . ?
N4 N5 C14 119.0(3) . . ?
N1 Cu1 N3 101.09(14) . . ?
N1 Cu1 I1 126.82(11) . . ?
N3 Cu1 I1 123.96(10) . . ?
N1 Cu1 Cu2 122.61(10) . 2 ?
N3 Cu1 Cu2 49.92(10) . 2 ?
I1 Cu1 Cu2 108.50(2) . 2 ?
N1 Cu1 Cu2 137.18(10) . . ?
N3 Cu1 Cu2 110.39(10) . . ?
I1 Cu1 Cu2 53.684(14) . . ?
Cu2 Cu1 Cu2 65.47(2) 2 . ?
N1 Cu1 Cu1 91.79(9) . 2 ?
N3 Cu1 Cu1 107.46(9) . 2 ?
I1 Cu1 Cu1 99.07(2) . 2 ?
Cu2 Cu1 Cu1 63.219(17) 2 2 ?
Cu2 Cu1 Cu1 51.912(16) . 2 ?
N4 Cu2 N3 100.76(15) . 2 ?
N4 Cu2 I1 124.89(11) . . ?
N3 Cu2 I1 126.27(10) 2 . ?
N4 Cu2 Cu1 121.94(11) . 2 ?
N3 Cu2 Cu1 50.87(9) 2 2 ?
I1 Cu2 Cu1 110.48(3) . 2 ?
N4 Cu2 Cu1 138.59(11) . . ?
N3 Cu2 Cu1 109.81(10) 2 . ?
I1 Cu2 Cu1 53.661(16) . . ?
Cu1 Cu2 Cu1 64.87(2) 2 . ?
N4 Cu2 Cu2 92.70(11) . 2 ?
N3 Cu2 Cu2 108.82(9) 2 2 ?
I1 Cu2 Cu2 96.78(2) . 2 ?
Cu1 Cu2 Cu2 62.851(17) 2 2 ?
Cu1 Cu2 Cu2 51.674(15) . 2 ?
Cu1 I1 Cu2 72.655(18) . . ?

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 C3 C4 N2 0.0(5) . . . . ?
C2 C3 C4 C5 179.5(5) . . . . ?
N2 C6 C7 C8 98.8(5) . . . . ?
N2 C6 C7 N3 -78.0(5) . . . . ?
N3 C7 C8 C16 -1.1(5) . . . 2 ?
C6 C7 C8 C16 -178.2(4) . . . 2 ?
N3 C15 C16 C8 -1.1(5) 2 . . 2 ?
C14 C15 C16 C8 -178.0(4) . . . 2 ?
C4 C3 C2 N1 0.6(5) . . . . ?
C4 C3 C2 C1 -178.2(4) . . . . ?
N4 C9 C11 C12 0.8(5) . . . . ?
C10 C9 C11 C12 179.4(4) . . . . ?
C9 C11 C12 N5 0.0(5) . . . . ?
C9 C11 C12 C13 -179.6(4) . . . . ?
C16 C15 C14 N5 103.8(5) . . . . ?
N3 C15 C14 N5 -72.9(5) 2 . . . ?
C3 C2 N1 N2 -0.9(4) . . . . ?
C1 C2 N1 N2 178.1(4) . . . . ?
C3 C2 N1 Cu1 -171.1(3) . . . . ?
C1 C2 N1 Cu1 7.8(6) . . . . ?
C3 C4 N2 N1 -0.5(5) . . . . ?
C5 C4 N2 N1 179.9(4) . . . . ?
C3 C4 N2 C6 -174.6(4) . . . . ?
C5 C4 N2 C6 5.8(7) . . . . ?
C2 N1 N2 C4 0.8(4) . . . . ?
Cu1 N1 N2 C4 172.9(3) . . . . ?
C2 N1 N2 C6 175.6(4) . . . . ?
Cu1 N1 N2 C6 -12.4(5) . . . . ?
C7 C6 N2 C4 -129.8(4) . . . . ?
C7 C6 N2 N1 56.5(5) . . . . ?
C8 C7 N3 C15 0.4(4) . . . 2 ?
C6 C7 N3 C15 177.8(4) . . . 2 ?
C8 C7 N3 Cu2 134.2(3) . . . 2 ?
C6 C7 N3 Cu2 -48.4(5) . . . 2 ?
C8 C7 N3 Cu1 -135.2(3) . . . . ?
C6 C7 N3 Cu1 42.2(4) . . . . ?
C11 C9 N4 N5 -1.2(4) . . . . ?
C10 C9 N4 N5 -179.9(4) . . . . ?
C11 C9 N4 Cu2 -167.5(3) . . . . ?
C10 C9 N4 Cu2 13.7(6) . . . . ?
C11 C12 N5 N4 -0.7(5) . . . . ?
C13 C12 N5 N4 178.9(4) . . . . ?
C11 C12 N5 C14 -171.0(4) . . . . ?
C13 C12 N5 C14 8.7(7) . . . . ?
C9 N4 N5 C12 1.2(5) . . . . ?
Cu2 N4 N5 C12 169.9(3) . . . . ?
C9 N4 N5 C14 172.6(4) . . . . ?
Cu2 N4 N5 C14 -18.7(5) . . . . ?
C15 C14 N5 C12 -131.0(4) . . . . ?
C15 C14 N5 N4 59.4(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A I1 0.98 3.32 4.164(5) 145.7 8_544
C1 H1C N2 0.98 2.53 3.446(6) 154.7 2
C6 H6A I1 0.99 3.17 4.106(5) 158.6 2
C10 H10C N5 0.98 2.54 3.507(6) 168.1 2
C14 H14A I1 0.99 3.14 4.071(4) 156.8 2

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_cu2I2
_database_code_depnum_ccdc_archive 'CCDC 1539586'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_audit_creation_date             2017-05-09
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.03.14 svn.r3397 for OlexSys, GUI svn.r3563)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H21 Cu I N5)'
_chemical_formula_sum            'C32 H42 Cu2 I2 N10'
_chemical_formula_weight         947.63
_chemical_absolute_configuration ?
_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'
I I -0.4742 1.8119 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   18.092(5)
_cell_length_b                   18.092(5)
_cell_length_c                   21.761(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7123(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    83160
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.126
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.573
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.78
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83078
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.464
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Brucker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4507
_reflns_number_total             6283
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       apex2
_computing_data_reduction        ?
_computing_molecular_graphics    ortep
_computing_publication_material  CIFTAB
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.929
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(6)
 0.50(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H38A,H38B,H38C} of C38, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  {H25A,H25B,H25C} of C25, {H60A,H60B,H60C} of C60, {H64A,H64B,H64C} of C64,
  {H66A,H66B,H66C} of C66, {H77A,H77B,H77C} of C77, {H30A,H30B,H30C} of C30,
  {H22A,H22B,H22C} of C22
3. Rigid body (RIGU) restrains
 C23, I10, Cu11, Cu12, N13, N14, N15, C16, N17, C18, C19, C20, C21, C22, C24,
 C25, C26, C29, C30, C37, C38, N43, C44, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cu50, I51, N52, N53, N54, C55, N56, C57, C58, C59, C60, C61, C62, C63, C64,
 C65, C66, C67, C76, C77, N85, C86, N87, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C62(H62A,H62B), C19(H19A,H19B), C59(H59A,H59B)
4.b Aromatic/amide H refined with riding coordinates:
 N85(H85), N43(H43), N87(H87), C44(H44), C61(H61), C21(H21), C65(H65),
 C26(H26), C86(H86), C88(H88), C48(H48)
4.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C77(H77A,H77B,H77C), C30(H30A,H30B,H30C), C64(H64A,H64B,
 H64C), C25(H25A,H25B,H25C), C60(H60A,H60B,H60C), C38(H38A,H38B,H38C), C22(H22A,
 H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
I10 I -0.24582(4) 0.24053(4) 0.84167(5) 0.0300(3) Uani 1 1 d . U . . .
I51 I 0.26077(4) 0.74042(4) 0.84189(4) 0.0302(3) Uani 1 1 d . U . . .
Cu50 Cu 0.19069(8) 0.66587(8) 0.75065(7) 0.0340(4) Uani 1 1 d . U . . .
Cu11 Cu -0.31461(8) 0.31461(8) 0.7500 0.0374(5) Uani 1 2 d S TU P . .
Cu12 Cu -0.17092(7) 0.17092(7) 0.7500 0.0321(5) Uani 1 2 d S TU P . .
N85 N 0.3833(5) 0.6167(5) 0.7500 0.038(3) Uani 1 2 d S TU P . .
H85 H 0.3490 0.6511 0.7500 0.045 Uiso 1 2 calc RS T P . .
N43 N -0.1179(5) 0.3612(5) 0.7591(5) 0.035(2) Uani 1 1 d . U . . .
H43 H -0.1526 0.3273 0.7560 0.042 Uiso 1 1 calc R . . . .
N87 N 0.1395(5) 0.8605(5) 0.7500 0.043(4) Uani 1 2 d S TU P . .
H87 H 0.1739 0.8261 0.7500 0.051 Uiso 1 2 calc RS T P . .
N17 N -0.0088(5) 0.2256(6) 0.7572(5) 0.033(2) Uani 1 1 d . U . . .
N15 N -0.2537(5) 0.4751(6) 0.7557(6) 0.037(2) Uani 1 1 d . U . . .
N54 N 0.2499(5) 0.5041(5) 0.7441(5) 0.033(2) Uani 1 1 d . U . . .
N56 N 0.0283(5) 0.7223(6) 0.7470(6) 0.037(2) Uani 1 1 d . U . . .
C23 C -0.0282(7) 0.2775(7) 0.8074(6) 0.037(3) Uani 1 1 d . U . . .
H23A H -0.0697 0.2563 0.8314 0.044 Uiso 1 1 calc R . . . .
H23B H 0.0147 0.2821 0.8354 0.044 Uiso 1 1 calc R . . . .
C66 C 0.2853(8) 0.3709(6) 0.7505(7) 0.046(3) Uani 1 1 d . U . . .
H66A H 0.2681 0.3583 0.7090 0.069 Uiso 1 1 calc GR . . . .
H66B H 0.2766 0.3289 0.7780 0.069 Uiso 1 1 calc GR . . . .
H66C H 0.3382 0.3822 0.7493 0.069 Uiso 1 1 calc GR . . . .
N13 N -0.2991(6) 0.4226(6) 0.7757(5) 0.042(3) Uani 1 1 d . U . . .
C77 C -0.1010(8) 0.7575(8) 0.7289(8) 0.060(5) Uani 1 1 d . U . . .
H77A H -0.1140 0.7538 0.7725 0.090 Uiso 1 1 calc GR . . . .
H77B H -0.1421 0.7393 0.7038 0.090 Uiso 1 1 calc GR . . . .
H77C H -0.0909 0.8093 0.7185 0.090 Uiso 1 1 calc GR . . . .
C30 C -0.2155(8) 0.6047(7) 0.7737(7) 0.056(4) Uani 1 1 d . U . . .
H30A H -0.1631 0.5918 0.7783 0.084 Uiso 1 1 calc GR . . . .
H30B H -0.2278 0.6452 0.8018 0.084 Uiso 1 1 calc GR . . . .
H30C H -0.2249 0.6202 0.7313 0.084 Uiso 1 1 calc GR . . . .
C64 C 0.0908(8) 0.5758(8) 0.6509(6) 0.049(4) Uani 1 1 d . U . . .
H64A H 0.1393 0.5941 0.6378 0.074 Uiso 1 1 calc GR . . . .
H64B H 0.0628 0.5591 0.6149 0.074 Uiso 1 1 calc GR . . . .
H64C H 0.0975 0.5343 0.6794 0.074 Uiso 1 1 calc GR . . . .
C67 C 0.3758(7) 0.5477(7) 0.7239(6) 0.040(3) Uani 1 1 d . U . . .
C25 C -0.0678(7) 0.0995(8) 0.6430(6) 0.048(4) Uani 1 1 d . U . . .
H25A H -0.0795 0.0545 0.6662 0.071 Uiso 1 1 calc GR . . . .
H25B H -0.0370 0.0867 0.6075 0.071 Uiso 1 1 calc GR . . . .
H25C H -0.1138 0.1224 0.6287 0.071 Uiso 1 1 calc GR . . . .
N14 N -0.0622(5) 0.1839(6) 0.7303(5) 0.032(2) Uani 1 1 d . U . . .
C62 C 0.0441(7) 0.7773(8) 0.7942(7) 0.044(3) Uani 1 1 d . U . . .
H62A H 0.0826 0.7570 0.8218 0.053 Uiso 1 1 calc R . . . .
H62B H -0.0011 0.7845 0.8191 0.053 Uiso 1 1 calc R . . . .
C24 C 0.0578(7) 0.2202(7) 0.7279(6) 0.035(3) Uani 1 1 d . U . . .
C60 C 0.1225(8) 0.5635(7) 0.8603(7) 0.052(4) Uani 1 1 d . U . . .
H60A H 0.1450 0.6103 0.8731 0.078 Uiso 1 1 calc GR . . . .
H60B H 0.1119 0.5333 0.8966 0.078 Uiso 1 1 calc GR . . . .
H60C H 0.0764 0.5736 0.8381 0.078 Uiso 1 1 calc GR . . . .
N52 N 0.2080(6) 0.5571(5) 0.7725(4) 0.033(2) Uani 1 1 d . U . . .
N53 N 0.0826(5) 0.6760(6) 0.7286(4) 0.034(2) Uani 1 1 d . U . . .
C19 C -0.1954(8) 0.4584(8) 0.7103(7) 0.046(3) Uani 1 1 d . U . . .
H19A H -0.1854 0.5034 0.6859 0.055 Uiso 1 1 calc R . . . .
H19B H -0.2140 0.4200 0.6818 0.055 Uiso 1 1 calc R . . . .
C55 C 0.1740(7) 0.5234(7) 0.8196(6) 0.034(3) Uani 1 1 d . U . . .
C44 C -0.0593(7) 0.4675(7) 0.7512(6) 0.044(3) Uani 1 1 d . U . . .
H44 H -0.0482 0.5176 0.7421 0.053 Uiso 1 1 calc R . . . .
C61 C 0.1957(7) 0.4483(7) 0.8206(6) 0.040(3) Uani 1 1 d . U . . .
H61 H 0.1797 0.4119 0.8492 0.048 Uiso 1 1 calc R . . . .
C21 C -0.3150(8) 0.5260(8) 0.8290(7) 0.051(3) Uani 1 1 d . U . . .
H21 H -0.3333 0.5603 0.8584 0.061 Uiso 1 1 calc R . . . .
C18 C -0.0277(7) 0.1517(7) 0.6829(6) 0.038(3) Uani 1 1 d . U . . .
C65 C -0.0235(7) 0.6591(7) 0.6752(6) 0.044(3) Uani 1 1 d . U . . .
H65 H -0.0581 0.6400 0.6464 0.052 Uiso 1 1 calc R . . . .
C26 C 0.0457(7) 0.1722(6) 0.6798(6) 0.035(3) Uani 1 1 d . U . . .
H26 H 0.0809 0.1563 0.6502 0.042 Uiso 1 1 calc R . . . .
C38 C 0.1252(6) 0.2622(7) 0.7499(7) 0.041(3) Uani 1 1 d . U . . .
H38A H 0.1651 0.2572 0.7198 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.1414 0.2422 0.7895 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.1126 0.3146 0.7548 0.049 Uiso 1 1 calc GR . . . .
C29 C -0.1227(7) 0.4315(7) 0.7385(6) 0.039(3) Uani 1 1 d . U . . .
C57 C 0.0489(7) 0.6371(8) 0.6828(6) 0.041(3) Uani 1 1 d . U . . .
C86 C 0.4410(7) 0.5106(7) 0.7337(7) 0.051(4) Uani 1 1 d . U . . .
H86 H 0.4520 0.4615 0.7210 0.061 Uiso 1 1 calc R . . . .
C20 C -0.2616(8) 0.5395(8) 0.7885(8) 0.050(3) Uani 1 1 d . U . . .
C16 C -0.3396(8) 0.4545(8) 0.8215(7) 0.049(3) Uani 1 1 d . U . . .
C58 C 0.2432(7) 0.4377(7) 0.7737(7) 0.038(3) Uani 1 1 d . U . . .
C88 C 0.0340(7) 0.9159(8) 0.7635(8) 0.059(4) Uani 1 1 d . U . . .
H88 H -0.0159 0.9262 0.7739 0.071 Uiso 1 1 calc R . . . .
C63 C -0.0358(7) 0.7135(7) 0.7169(7) 0.040(3) Uani 1 1 d . U . . .
C48 C -0.0119(8) 0.4149(7) 0.7813(7) 0.049(4) Uani 1 1 d . U . . .
H48 H 0.0371 0.4236 0.7954 0.058 Uiso 1 1 calc R . . . .
C59 C 0.3029(8) 0.5246(7) 0.6973(6) 0.041(3) Uani 1 1 d . U . . .
H59A H 0.2825 0.5658 0.6727 0.049 Uiso 1 1 calc R . . . .
H59B H 0.3108 0.4821 0.6694 0.049 Uiso 1 1 calc R . . . .
C37 C -0.0494(7) 0.3516(7) 0.7858(6) 0.040(3) Uani 1 1 d . U . . .
C22 C -0.3999(8) 0.4126(8) 0.8538(7) 0.062(4) Uani 1 1 d . U . . .
H22A H -0.4377 0.3979 0.8240 0.093 Uiso 1 1 calc GR . . . .
H22B H -0.4223 0.4441 0.8853 0.093 Uiso 1 1 calc GR . . . .
H22C H -0.3790 0.3684 0.8732 0.093 Uiso 1 1 calc GR . . . .
C76 C 0.0692(7) 0.8503(8) 0.7721(6) 0.043(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I10 Cu11 2.7063(17) . ?
I10 Cu12 2.7205(17) . ?
I51 Cu50 2.7145(18) . ?
I51 Cu50 2.7148(18) 8_666 ?
Cu50 I51 2.7148(18) 8_666 ?
Cu50 N52 2.048(10) . ?
Cu50 N53 2.021(10) . ?
Cu11 I10 2.7062(17) 8_556 ?
Cu11 N13 2.051(11) . ?
Cu11 N13 2.051(11) 8_556 ?
Cu12 I10 2.7205(17) 8_556 ?
Cu12 N14 2.027(10) . ?
Cu12 N14 2.027(10) 8_556 ?
N85 C67 1.378(15) . ?
N85 C67 1.378(15) 8_666 ?
N43 C29 1.351(16) . ?
N43 C37 1.381(16) . ?
N87 C76 1.373(15) . ?
N87 C76 1.373(15) 8_666 ?
N17 C23 1.482(15) . ?
N17 N14 1.357(13) . ?
N17 C24 1.369(15) . ?
N15 N13 1.329(15) . ?
N15 C19 1.476(16) . ?
N15 C20 1.373(18) . ?
N54 N52 1.371(13) . ?
N54 C58 1.368(16) . ?
N54 C59 1.448(15) . ?
N56 C62 1.458(17) . ?
N56 N53 1.351(14) . ?
N56 C63 1.342(16) . ?
C23 C37 1.473(18) . ?
C66 C58 1.515(17) . ?
N13 C16 1.365(17) . ?
C77 C63 1.446(19) . ?
C30 C20 1.48(2) . ?
C64 C57 1.513(19) . ?
C67 C86 1.375(17) . ?
C67 C59 1.499(19) . ?
C25 C18 1.474(18) . ?
N14 C18 1.341(16) . ?
C62 C76 1.48(2) . ?
C24 C26 1.378(17) . ?
C24 C38 1.515(17) . ?
C60 C55 1.476(18) . ?
N52 C55 1.341(15) . ?
N53 C57 1.364(15) . ?
C19 C29 1.530(19) . ?
C55 C61 1.415(17) . ?
C44 C29 1.347(18) . ?
C44 C48 1.440(18) . ?
C61 C58 1.349(19) . ?
C21 C20 1.33(2) . ?
C21 C16 1.38(2) . ?
C18 C26 1.379(17) . ?
C65 C57 1.380(18) . ?
C65 C63 1.356(18) . ?
C86 C86 1.43(3) 8_666 ?
C16 C22 1.50(2) . ?
C88 C88 1.41(3) 8_666 ?
C88 C76 1.360(18) . ?
C48 C37 1.334(18) . ?

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
Cu11 I10 Cu12 85.29(6) . . ?
Cu50 I51 Cu50 85.06(6) . 8_666 ?
I51 Cu50 I51 94.89(6) . 8_666 ?
N52 Cu50 I51 103.6(3) . . ?
N52 Cu50 I51 124.9(3) . 8_666 ?
N53 Cu50 I51 125.5(3) . . ?
N53 Cu50 I51 102.9(3) . 8_666 ?
N53 Cu50 N52 106.9(4) . . ?
I10 Cu11 I10 95.04(8) 8_556 . ?
N13 Cu11 I10 102.0(3) . . ?
N13 Cu11 I10 102.0(3) 8_556 8_556 ?
N13 Cu11 I10 124.8(3) . 8_556 ?
N13 Cu11 I10 124.8(3) 8_556 . ?
N13 Cu11 N13 109.5(6) 8_556 . ?
I10 Cu12 I10 94.39(7) 8_556 . ?
N14 Cu12 I10 125.8(3) 8_556 8_556 ?
N14 Cu12 I10 103.7(3) . 8_556 ?
N14 Cu12 I10 103.7(3) 8_556 . ?
N14 Cu12 I10 125.8(3) . . ?
N14 Cu12 N14 105.7(6) 8_556 . ?
C67 N85 C67 110.5(15) 8_666 . ?
C29 N43 C37 108.4(10) . . ?
C76 N87 C76 111.9(15) . 8_666 ?
N14 N17 C23 120.1(9) . . ?
N14 N17 C24 112.7(10) . . ?
C24 N17 C23 126.7(10) . . ?
N13 N15 C19 121.0(10) . . ?
N13 N15 C20 111.8(12) . . ?
C20 N15 C19 126.6(12) . . ?
N52 N54 C59 120.3(9) . . ?
C58 N54 N52 110.7(11) . . ?
C58 N54 C59 127.9(10) . . ?
N53 N56 C62 119.2(10) . . ?
C63 N56 C62 126.5(11) . . ?
C63 N56 N53 114.2(11) . . ?
C37 C23 N17 113.7(11) . . ?
N15 N13 Cu11 132.5(9) . . ?
N15 N13 C16 105.6(11) . . ?
C16 N13 Cu11 121.9(10) . . ?
N85 C67 C59 119.9(11) . . ?
C86 C67 N85 107.0(13) . . ?
C86 C67 C59 132.8(12) . . ?
N17 N14 Cu12 131.6(8) . . ?
C18 N14 Cu12 124.3(9) . . ?
C18 N14 N17 104.1(10) . . ?
N56 C62 C76 116.1(12) . . ?
N17 C24 C26 105.0(11) . . ?
N17 C24 C38 121.7(11) . . ?
C26 C24 C38 133.3(12) . . ?
N54 N52 Cu50 130.7(8) . . ?
C55 N52 Cu50 123.0(9) . . ?
C55 N52 N54 106.2(10) . . ?
N56 N53 Cu50 133.6(8) . . ?
N56 N53 C57 102.2(10) . . ?
C57 N53 Cu50 124.0(9) . . ?
N15 C19 C29 114.3(11) . . ?
N52 C55 C60 121.6(11) . . ?
N52 C55 C61 108.8(12) . . ?
C61 C55 C60 129.6(12) . . ?
C29 C44 C48 106.3(12) . . ?
C58 C61 C55 107.5(12) . . ?
C20 C21 C16 109.1(13) . . ?
N14 C18 C25 120.2(12) . . ?
N14 C18 C26 111.6(12) . . ?
C26 C18 C25 128.1(12) . . ?
C63 C65 C57 106.5(12) . . ?
C24 C26 C18 106.6(11) . . ?
N43 C29 C19 119.1(12) . . ?
C44 C29 N43 109.4(12) . . ?
C44 C29 C19 131.3(13) . . ?
N53 C57 C64 119.3(12) . . ?
N53 C57 C65 111.3(12) . . ?
C65 C57 C64 129.2(12) . . ?
C67 C86 C86 107.7(8) . 8_666 ?
N15 C20 C30 120.3(14) . . ?
C21 C20 N15 105.4(13) . . ?
C21 C20 C30 134.3(14) . . ?
N13 C16 C21 108.1(14) . . ?
N13 C16 C22 121.2(13) . . ?
C21 C16 C22 130.7(13) . . ?
N54 C58 C66 119.9(12) . . ?
C61 C58 N54 106.7(12) . . ?
C61 C58 C66 133.3(12) . . ?
C76 C88 C88 108.5(9) . 8_666 ?
N56 C63 C77 123.4(13) . . ?
N56 C63 C65 105.7(12) . . ?
C65 C63 C77 130.8(13) . . ?
C37 C48 C44 107.3(13) . . ?
N54 C59 C67 112.5(11) . . ?
N43 C37 C23 118.8(11) . . ?
C48 C37 N43 108.6(12) . . ?
C48 C37 C23 132.3(13) . . ?
N87 C76 C62 121.3(12) . . ?
C88 C76 N87 105.6(14) . . ?
C88 C76 C62 133.0(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(6)
2 0.50(6)
####################################################################### 
# 
# 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_AG3L3
_database_code_depnum_ccdc_archive 'CCDC 1560867'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H60 Ag3 N15'
_chemical_formula_weight         1170.72

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   23.0203(8)
_cell_length_b                   23.0203(8)
_cell_length_c                   16.4877(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7566.8(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    35849
_cell_measurement_theta_min      2.972
_cell_measurement_theta_max      28.327

_exptl_crystal_description       Needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             3564
_exptl_transmission_factor_min   0.6498
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    1.202
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35849
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.972
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4175
_reflns_number_gt                2618
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_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)+(0.0261P)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         4175
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_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
C1 C 0.43208(16) 0.13568(15) 0.1600(2) 0.0662(11) Uani 1 1 d . . . . .
H1A H 0.3859 0.1028 0.1694 0.099 Uiso 1 1 calc R U . . .
H1B H 0.4405 0.1412 0.1028 0.099 Uiso 1 1 calc R U . . .
H1C H 0.4604 0.1211 0.1846 0.099 Uiso 1 1 calc R U . . .
C2 C 0.44662(15) 0.20086(15) 0.1964(2) 0.0480(8) Uani 1 1 d . . . . .
C3 C 0.40364(15) 0.21718(17) 0.2364(2) 0.0545(9) Uani 1 1 d . . . . .
H3 H 0.3587 0.1882 0.2486 0.065 Uiso 1 1 calc R U . . .
C4 C 0.44020(16) 0.28420(17) 0.2543(2) 0.0521(9) Uani 1 1 d . . . . .
C5 C 0.41942(17) 0.33035(17) 0.2902(2) 0.0810(13) Uani 1 1 d . . . . .
H5A H 0.3730 0.3053 0.3054 0.121 Uiso 1 1 calc R U . . .
H5B H 0.4462 0.3517 0.3373 0.121 Uiso 1 1 calc R U . . .
H5C H 0.4257 0.3638 0.2510 0.121 Uiso 1 1 calc R U . . .
C6 C 0.56061(15) 0.37404(15) 0.2201(2) 0.0617(11) Uani 1 1 d . . . . .
H6A H 0.6018 0.3732 0.2289 0.074 Uiso 1 1 calc R U . . .
H6B H 0.5573 0.4017 0.2621 0.074 Uiso 1 1 calc R U . . .
C7 C 0.56369(15) 0.40447(15) 0.1400(3) 0.0536(10) Uani 1 1 d . . . . .
C8 C 0.53274(17) 0.43946(17) 0.1153(3) 0.0776(14) Uani 1 1 d . . . . .
H8 H 0.5062 0.4506 0.1468 0.093 Uiso 1 1 calc R U . . .
C9 C 0.54890(18) 0.45492(18) 0.0337(3) 0.0796(14) Uani 1 1 d . . . . .
H9 H 0.5351 0.4784 0.0005 0.096 Uiso 1 1 calc R U . . .
C10 C 0.58866(15) 0.42920(15) 0.0115(3) 0.0533(10) Uani 1 1 d . . . . .
C11 C 0.62335(16) 0.43772(16) -0.0669(2) 0.0635(10) Uani 1 1 d . . . . .
H11A H 0.6285 0.3990 -0.0767 0.076 Uiso 1 1 calc R U . . .
H11B H 0.5960 0.4400 -0.1102 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7069(2) 0.56149(17) -0.0921(2) 0.0616(10) Uani 1 1 d . . . . .
C13 C 0.6605(2) 0.58003(18) -0.1321(3) 0.1021(16) Uani 1 1 d . . . . .
H13A H 0.6839 0.6273 -0.1431 0.153 Uiso 1 1 calc R U . . .
H13B H 0.6446 0.5557 -0.1821 0.153 Uiso 1 1 calc R U . . .
H13C H 0.6232 0.5691 -0.0970 0.153 Uiso 1 1 calc R U . . .
C14 C 0.77215(18) 0.60114(17) -0.0682(2) 0.0623(10) Uani 1 1 d . . . . .
H14 H 0.7986 0.6471 -0.0765 0.075 Uiso 1 1 calc R U . . .
C15 C 0.79149(17) 0.56007(15) -0.0291(2) 0.0524(9) Uani 1 1 d . . . . .
C16 C 0.85584(15) 0.57685(15) 0.0121(2) 0.0658(11) Uani 1 1 d . . . . .
H16A H 0.8870 0.6240 0.0066 0.099 Uiso 1 1 calc R U . . .
H16B H 0.8475 0.5654 0.0685 0.099 Uiso 1 1 calc R U . . .
H16C H 0.8744 0.5519 -0.0125 0.099 Uiso 1 1 calc R U . . .
N1 N 0.50783(12) 0.25459(13) 0.19130(17) 0.0514(7) Uani 1 1 d . . . . .
N2 N 0.50305(12) 0.30506(13) 0.22718(17) 0.0527(7) Uani 1 1 d . . . . .
N3 N 0.59815(11) 0.39792(11) 0.07683(17) 0.0467(7) Uani 1 1 d . . . . .
N4 N 0.68974(14) 0.49867(13) -0.06845(17) 0.0546(8) Uani 1 1 d . . . . .
N5 N 0.74074(13) 0.49695(12) -0.02923(17) 0.0528(7) Uani 1 1 d . . . . .
Ag1 Ag 0.58411(2) 0.29064(2) 0.07768(2) 0.04340(8) 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
C1 C2 1.490(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.334(3) . ?
C2 C3 1.388(4) . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 N2 1.353(4) . ?
C4 C5 1.488(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N2 1.479(4) . ?
C6 C7 1.480(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.363(4) . ?
C7 C8 1.377(4) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(4) . ?
C9 H9 0.9300 . ?
C10 N3 1.372(4) . ?
C10 C11 1.481(5) . ?
C11 N4 1.470(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N4 1.352(4) . ?
C12 C14 1.369(4) . ?
C12 C13 1.487(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9300 . ?
C15 N5 1.334(4) . ?
C15 C16 1.494(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N1 N2 1.357(3) . ?
N1 Ag1 2.413(3) . ?
N3 Ag1 2.316(2) 3_665 ?
N3 Ag1 2.325(2) . ?
N4 N5 1.358(3) . ?
N5 Ag1 2.396(3) 3_665 ?
Ag1 N3 2.316(2) 2_655 ?
Ag1 N5 2.396(3) 2_655 ?
Ag1 Ag1 2.8514(4) 3_665 ?
Ag1 Ag1 2.8515(4) 2_655 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.2(3) . . ?
N1 C2 C1 120.6(3) . . ?
C3 C2 C1 129.2(3) . . ?
C4 C3 C2 106.7(3) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N2 C4 C3 105.9(3) . . ?
N2 C4 C5 123.1(3) . . ?
C3 C4 C5 130.8(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 . . ?
N2 C6 C7 112.6(3) . . ?
N2 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N3 C7 C8 109.8(4) . . ?
N3 C7 C6 121.5(3) . . ?
C8 C7 C6 128.7(4) . . ?
C7 C8 C9 106.6(3) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
C10 C9 C8 107.4(4) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
C9 C10 N3 109.5(4) . . ?
C9 C10 C11 127.7(4) . . ?
N3 C10 C11 122.6(3) . . ?
N4 C11 C10 112.1(3) . . ?
N4 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N4 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C14 105.4(3) . . ?
N4 C12 C13 124.6(3) . . ?
C14 C12 C13 129.9(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 C15 107.3(3) . . ?
C12 C14 H14 126.3 . . ?
C15 C14 H14 126.3 . . ?
N5 C15 C14 109.7(3) . . ?
N5 C15 C16 119.8(3) . . ?
C14 C15 C16 130.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 N1 N2 105.4(2) . . ?
C2 N1 Ag1 128.2(2) . . ?
N2 N1 Ag1 113.62(19) . . ?
C4 N2 N1 111.8(3) . . ?
C4 N2 C6 129.2(3) . . ?
N1 N2 C6 118.2(2) . . ?
C7 N3 C10 106.7(3) . . ?
C7 N3 Ag1 127.6(2) . 3_665 ?
C10 N3 Ag1 110.5(2) . 3_665 ?
C7 N3 Ag1 109.5(2) . . ?
C10 N3 Ag1 126.0(2) . . ?
Ag1 N3 Ag1 75.82(7) 3_665 . ?
C12 N4 N5 112.0(3) . . ?
C12 N4 C11 129.3(3) . . ?
N5 N4 C11 117.7(3) . . ?
C15 N5 N4 105.5(3) . . ?
C15 N5 Ag1 128.0(2) . 3_665 ?
N4 N5 Ag1 114.88(19) . 3_665 ?
N3 Ag1 N3 164.16(7) 2_655 . ?
N3 Ag1 N5 92.29(9) 2_655 2_655 ?
N3 Ag1 N5 97.88(9) . 2_655 ?
N3 Ag1 N1 97.00(9) 2_655 . ?
N3 Ag1 N1 93.48(9) . . ?
N5 Ag1 N1 98.47(9) 2_655 . ?
N3 Ag1 Ag1 112.23(6) 2_655 3_665 ?
N3 Ag1 Ag1 51.95(6) . 3_665 ?
N5 Ag1 Ag1 127.50(6) 2_655 3_665 ?
N1 Ag1 Ag1 121.94(6) . 3_665 ?
N3 Ag1 Ag1 52.23(6) 2_655 2_655 ?
N3 Ag1 Ag1 111.95(6) . 2_655 ?
N5 Ag1 Ag1 124.15(7) 2_655 2_655 ?
N1 Ag1 Ag1 124.15(6) . 2_655 ?
Ag1 Ag1 Ag1 60.0 3_665 2_655 ?

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
N1 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C4 -176.8(4) . . . . ?
C2 C3 C4 N2 -1.6(4) . . . . ?
C2 C3 C4 C5 174.1(4) . . . . ?
N2 C6 C7 N3 -90.0(4) . . . . ?
N2 C6 C7 C8 87.1(4) . . . . ?
N3 C7 C8 C9 0.0(4) . . . . ?
C6 C7 C8 C9 -177.3(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 N3 0.0(4) . . . . ?
C8 C9 C10 C11 -174.2(3) . . . . ?
C9 C10 C11 N4 87.1(4) . . . . ?
N3 C10 C11 N4 -86.3(4) . . . . ?
N4 C12 C14 C15 -1.1(4) . . . . ?
C13 C12 C14 C15 176.3(4) . . . . ?
C12 C14 C15 N5 0.7(4) . . . . ?
C12 C14 C15 C16 -177.0(4) . . . . ?
C3 C2 N1 N2 -0.8(4) . . . . ?
C1 C2 N1 N2 177.7(3) . . . . ?
C3 C2 N1 Ag1 -139.0(2) . . . . ?
C1 C2 N1 Ag1 39.5(4) . . . . ?
C3 C4 N2 N1 1.2(4) . . . . ?
C5 C4 N2 N1 -174.9(3) . . . . ?
C3 C4 N2 C6 170.5(3) . . . . ?
C5 C4 N2 C6 -5.6(6) . . . . ?
C2 N1 N2 C4 -0.2(4) . . . . ?
Ag1 N1 N2 C4 144.8(2) . . . . ?
C2 N1 N2 C6 -170.9(3) . . . . ?
Ag1 N1 N2 C6 -25.8(3) . . . . ?
C7 C6 N2 C4 -90.8(4) . . . . ?
C7 C6 N2 N1 78.0(4) . . . . ?
C8 C7 N3 C10 0.0(4) . . . . ?
C6 C7 N3 C10 177.5(3) . . . . ?
C8 C7 N3 Ag1 133.9(3) . . . 3_665 ?
C6 C7 N3 Ag1 -48.5(4) . . . 3_665 ?
C8 C7 N3 Ag1 -139.3(2) . . . . ?
C6 C7 N3 Ag1 38.3(3) . . . . ?
C9 C10 N3 C7 0.1(3) . . . . ?
C11 C10 N3 C7 174.6(3) . . . . ?
C9 C10 N3 Ag1 -142.4(2) . . . 3_665 ?
C11 C10 N3 Ag1 32.1(3) . . . 3_665 ?
C9 C10 N3 Ag1 130.5(3) . . . . ?
C11 C10 N3 Ag1 -55.0(4) . . . . ?
C14 C12 N4 N5 1.3(4) . . . . ?
C13 C12 N4 N5 -176.4(4) . . . . ?
C14 C12 N4 C11 169.7(3) . . . . ?
C13 C12 N4 C11 -7.9(6) . . . . ?
C10 C11 N4 C12 -90.4(4) . . . . ?
C10 C11 N4 N5 77.5(4) . . . . ?
C14 C15 N5 N4 0.1(4) . . . . ?
C16 C15 N5 N4 178.0(3) . . . . ?
C14 C15 N5 Ag1 -140.4(3) . . . 3_665 ?
C16 C15 N5 Ag1 37.6(4) . . . 3_665 ?
C12 N4 N5 C15 -0.8(4) . . . . ?
C11 N4 N5 C15 -170.7(3) . . . . ?
C12 N4 N5 Ag1 145.6(2) . . . 3_665 ?
C11 N4 N5 Ag1 -24.3(3) . . . 3_665 ?

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_Agpolymer
_database_code_depnum_ccdc_archive 'CCDC 1539589'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 Ag Cl2 F3 N5 O3 S'
_chemical_formula_weight         625.24

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'
Ag Ag -0.8971 1.1015 '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'

_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                   12.6363(14)
_cell_length_b                   13.8451(15)
_cell_length_c                   14.6320(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.824(2)
_cell_angle_gamma                90
_cell_volume                     2505.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27879
_cell_measurement_theta_min      1.646
_cell_measurement_theta_max      25.000

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   0.7466
_exptl_transmission_factor_max   1.00
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    1.153
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27879
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4412
_reflns_number_gt                3650
_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       apex2
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_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)+(0.0906P)²+6.1093P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4412
_refine_ls_number_parameters     301
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
C1 C 0.7856(4) 0.6386(4) 0.6910(4) 0.0318(12) Uani 1 1 d . . . . .
H1A H 0.8421 0.5948 0.7230 0.048 Uiso 1 1 calc R U . . .
H1B H 0.7661 0.6216 0.6247 0.048 Uiso 1 1 calc R U . . .
H1C H 0.8124 0.7052 0.6974 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6882(4) 0.6299(4) 0.7337(3) 0.0238(11) Uani 1 1 d . . . . .
C3 C 0.6703(4) 0.5728(4) 0.8055(4) 0.0251(11) Uani 1 1 d . . . . .
H3 H 0.7187 0.5269 0.8396 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5674(4) 0.5953(3) 0.8185(3) 0.0215(10) Uani 1 1 d . . . . .
C5 C 0.5049(4) 0.5572(4) 0.8876(4) 0.0285(12) Uani 1 1 d . . . . .
H5A H 0.5487 0.5091 0.9277 0.043 Uiso 1 1 calc R U . . .
H5B H 0.4874 0.6105 0.9259 0.043 Uiso 1 1 calc R U . . .
H5C H 0.4380 0.5270 0.8541 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5779(4) 0.7620(4) 0.6358(3) 0.0233(11) Uani 1 1 d . . . . .
H6A H 0.5789 0.8239 0.6699 0.028 Uiso 1 1 calc R U . . .
H6B H 0.6374 0.7637 0.6010 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4732(4) 0.7529(4) 0.5682(3) 0.0210(10) Uani 1 1 d . . . . .
C8 C 0.3794(4) 0.8067(3) 0.5583(4) 0.0236(11) Uani 1 1 d . . . . .
H8 H 0.3675 0.8599 0.5959 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3044(4) 0.7681(3) 0.4820(3) 0.0223(11) Uani 1 1 d . . . . .
H9 H 0.2330 0.7908 0.4588 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3538(4) 0.6911(3) 0.4472(3) 0.0184(10) Uani 1 1 d . . . . .
C11 C 0.3134(4) 0.6210(3) 0.3703(3) 0.0215(10) Uani 1 1 d . . . . .
H11A H 0.3680 0.6140 0.3308 0.026 Uiso 1 1 calc R U . . .
H11B H 0.3034 0.5570 0.3974 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1095(4) 0.6329(4) 0.3224(4) 0.0241(11) Uani 1 1 d . . . . .
C13 C 0.0861(5) 0.5695(4) 0.3990(4) 0.0295(12) Uani 1 1 d . . . . .
H13A H 0.0077 0.5644 0.3937 0.044 Uiso 1 1 calc R U . . .
H13B H 0.1165 0.5051 0.3938 0.044 Uiso 1 1 calc R U . . .
H13C H 0.1188 0.5977 0.4597 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0412(5) 0.6808(4) 0.2508(4) 0.0352(13) Uani 1 1 d . . . . .
H14 H -0.0356 0.6798 0.2379 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1070(4) 0.7308(4) 0.2011(4) 0.0319(13) Uani 1 1 d . . . . .
C16 C 0.0756(5) 0.7953(5) 0.1190(5) 0.0485(18) Uani 1 1 d . . . . .
H16A H -0.0034 0.7976 0.1004 0.073 Uiso 1 1 calc R U . . .
H16B H 0.1035 0.8605 0.1354 0.073 Uiso 1 1 calc R U . . .
H16C H 0.1060 0.7705 0.0672 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2496(4) 0.3584(4) 0.6048(4) 0.0252(11) Uani 1 1 d . . . . .
C18 C 0.1763(10) 0.5227(7) 0.8425(7) 0.100(4) Uani 1 1 d . . . . .
H18A H 0.2327 0.5732 0.8477 0.119 Uiso 1 1 calc R U . . .
H18B H 0.1672 0.4939 0.7795 0.119 Uiso 1 1 calc R U . . .
N1 N 0.5973(3) 0.6815(3) 0.7043(3) 0.0197(9) Uani 1 1 d . . . . .
N2 N 0.5224(3) 0.6620(3) 0.7567(3) 0.0194(9) Uani 1 1 d . . . . .
N3 N 0.4567(3) 0.6828(3) 0.5003(3) 0.0194(8) Uani 1 1 d D . . . .
N4 N 0.2112(3) 0.6529(3) 0.3126(3) 0.0194(9) Uani 1 1 d . . . . .
N5 N 0.2111(3) 0.7155(3) 0.2401(3) 0.0247(10) Uani 1 1 d . . . . .
O1 O 0.3760(3) 0.4551(2) 0.5242(2) 0.0256(8) Uani 1 1 d . . . . .
O2 O 0.4357(3) 0.4202(3) 0.6902(2) 0.0291(8) Uani 1 1 d . . . . .
O3 O 0.2921(3) 0.5387(3) 0.6377(3) 0.0338(9) Uani 1 1 d . . . . .
F1 F 0.1611(2) 0.3798(2) 0.5402(2) 0.0327(7) Uani 1 1 d . . . . .
F2 F 0.2888(3) 0.2749(2) 0.5793(3) 0.0383(8) Uani 1 1 d . . . . .
F3 F 0.2173(3) 0.3415(3) 0.6858(2) 0.0409(8) Uani 1 1 d . . . . .
S1 S 0.35049(10) 0.45448(8) 0.61664(8) 0.0204(3) Uani 1 1 d . . . . .
Ag1 Ag 0.35764(3) 0.71468(3) 0.71930(3) 0.02362(17) Uani 1 1 d . . . . .
Cl1 Cl 0.2218(2) 0.4334(2) 0.92495(19) 0.0930(8) Uani 1 1 d . . . . .
Cl2 Cl 0.0591(2) 0.5756(2) 0.8524(3) 0.1257(13) Uani 1 1 d . . . . .
H1N H 0.495(9) 0.629(5) 0.501(9) 0.151 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.494(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.346(7) . ?
C2 C3 1.371(7) . ?
C3 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C4 N2 1.336(6) . ?
C4 C5 1.500(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.486(7) . ?
C6 N1 1.486(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.374(6) . ?
C7 C8 1.382(7) . ?
C8 C9 1.412(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(7) . ?
C9 H9 0.9500 . ?
C10 N3 1.377(6) . ?
C10 C11 1.495(7) . ?
C11 N4 1.460(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N4 1.350(6) . ?
C12 C14 1.382(8) . ?
C12 C13 1.501(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.396(8) . ?
C14 H14 0.9500 . ?
C15 N5 1.339(7) . ?
C15 C16 1.484(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 F2 1.341(6) . ?
C17 F1 1.342(6) . ?
C17 F3 1.350(6) . ?
C17 S1 1.826(5) . ?
C18 Cl2 1.685(12) . ?
C18 Cl1 1.741(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N1 N2 1.362(5) . ?
N2 Ag1 2.167(4) . ?
N3 H1N 0.88(2) . ?
N4 N5 1.369(6) . ?
N5 Ag1 2.165(4) 4_575 ?
O1 S1 1.453(4) . ?
O2 S1 1.438(4) . ?
O3 S1 1.446(4) . ?
Ag1 N5 2.165(4) 4_576 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 106.6(4) . . ?
N1 C2 C1 123.1(5) . . ?
C3 C2 C1 130.3(5) . . ?
C2 C3 C4 106.5(5) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
N2 C4 C3 110.1(4) . . ?
N2 C4 C5 119.3(4) . . ?
C3 C4 C5 130.6(5) . . ?
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 . . ?
C7 C6 N1 112.7(4) . . ?
C7 C6 H6A 109.0 . . ?
N1 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
N1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N3 C7 C8 107.8(4) . . ?
N3 C7 C6 121.5(4) . . ?
C8 C7 C6 130.7(5) . . ?
C7 C8 C9 107.5(4) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
C10 C9 C8 107.6(4) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
N3 C10 C9 107.6(4) . . ?
N3 C10 C11 120.5(4) . . ?
C9 C10 C11 131.9(4) . . ?
N4 C11 C10 111.3(4) . . ?
N4 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N4 C12 C14 106.4(4) . . ?
N4 C12 C13 122.4(5) . . ?
C14 C12 C13 131.2(5) . . ?
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 C15 106.6(5) . . ?
C12 C14 H14 126.7 . . ?
C15 C14 H14 126.7 . . ?
N5 C15 C14 109.7(5) . . ?
N5 C15 C16 121.1(5) . . ?
C14 C15 C16 129.1(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F2 C17 F1 107.3(4) . . ?
F2 C17 F3 106.9(4) . . ?
F1 C17 F3 107.4(4) . . ?
F2 C17 S1 111.3(3) . . ?
F1 C17 S1 111.8(3) . . ?
F3 C17 S1 111.9(4) . . ?
Cl2 C18 Cl1 114.9(7) . . ?
Cl2 C18 H18A 108.5 . . ?
Cl1 C18 H18A 108.5 . . ?
Cl2 C18 H18B 108.5 . . ?
Cl1 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C2 N1 N2 111.2(4) . . ?
C2 N1 C6 128.7(4) . . ?
N2 N1 C6 119.4(4) . . ?
C4 N2 N1 105.6(4) . . ?
C4 N2 Ag1 131.1(3) . . ?
N1 N2 Ag1 122.3(3) . . ?
C7 N3 C10 109.5(4) . . ?
C7 N3 H1N 126(9) . . ?
C10 N3 H1N 122(9) . . ?
C12 N4 N5 111.2(4) . . ?
C12 N4 C11 128.7(4) . . ?
N5 N4 C11 120.0(4) . . ?
C15 N5 N4 106.0(4) . . ?
C15 N5 Ag1 131.5(3) . 4_575 ?
N4 N5 Ag1 121.8(3) . 4_575 ?
O2 S1 O3 116.3(2) . . ?
O2 S1 O1 115.1(2) . . ?
O3 S1 O1 114.4(2) . . ?
O2 S1 C17 103.4(2) . . ?
O3 S1 C17 103.4(2) . . ?
O1 S1 C17 101.5(2) . . ?
N5 Ag1 N2 156.88(15) 4_576 . ?

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
N1 C2 C3 C4 -1.8(5) . . . . ?
C1 C2 C3 C4 178.4(5) . . . . ?
C2 C3 C4 N2 1.1(6) . . . . ?
C2 C3 C4 C5 -179.0(5) . . . . ?
N1 C6 C7 N3 -70.3(6) . . . . ?
N1 C6 C7 C8 110.3(6) . . . . ?
N3 C7 C8 C9 -0.2(5) . . . . ?
C6 C7 C8 C9 179.3(5) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 N3 -0.3(5) . . . . ?
C8 C9 C10 C11 177.3(5) . . . . ?
N3 C10 C11 N4 -169.6(4) . . . . ?
C9 C10 C11 N4 13.1(7) . . . . ?
N4 C12 C14 C15 -1.5(6) . . . . ?
C13 C12 C14 C15 178.8(5) . . . . ?
C12 C14 C15 N5 -0.4(7) . . . . ?
C12 C14 C15 C16 -178.5(6) . . . . ?
C3 C2 N1 N2 2.0(5) . . . . ?
C1 C2 N1 N2 -178.2(4) . . . . ?
C3 C2 N1 C6 172.3(5) . . . . ?
C1 C2 N1 C6 -7.9(8) . . . . ?
C7 C6 N1 C2 135.3(5) . . . . ?
C7 C6 N1 N2 -55.1(6) . . . . ?
C3 C4 N2 N1 0.1(5) . . . . ?
C5 C4 N2 N1 -179.8(4) . . . . ?
C3 C4 N2 Ag1 168.6(3) . . . . ?
C5 C4 N2 Ag1 -11.3(7) . . . . ?
C2 N1 N2 C4 -1.3(5) . . . . ?
C6 N1 N2 C4 -172.6(4) . . . . ?
C2 N1 N2 Ag1 -171.1(3) . . . . ?
C6 N1 N2 Ag1 17.6(5) . . . . ?
C8 C7 N3 C10 0.1(5) . . . . ?
C6 C7 N3 C10 -179.5(4) . . . . ?
C9 C10 N3 C7 0.2(5) . . . . ?
C11 C10 N3 C7 -177.8(4) . . . . ?
C14 C12 N4 N5 3.0(6) . . . . ?
C13 C12 N4 N5 -177.3(4) . . . . ?
C14 C12 N4 C11 179.5(5) . . . . ?
C13 C12 N4 C11 -0.8(8) . . . . ?
C10 C11 N4 C12 -90.8(6) . . . . ?
C10 C11 N4 N5 85.4(5) . . . . ?
C14 C15 N5 N4 2.2(6) . . . . ?
C16 C15 N5 N4 -179.6(6) . . . . ?
C14 C15 N5 Ag1 -168.1(4) . . . 4_575 ?
C16 C15 N5 Ag1 10.2(9) . . . 4_575 ?
C12 N4 N5 C15 -3.2(6) . . . . ?
C11 N4 N5 C15 179.9(4) . . . . ?
C12 N4 N5 Ag1 168.2(3) . . . 4_575 ?
C11 N4 N5 Ag1 -8.7(6) . . . 4_575 ?
F2 C17 S1 O2 -62.2(4) . . . . ?
F1 C17 S1 O2 177.9(3) . . . . ?
F3 C17 S1 O2 57.4(4) . . . . ?
F2 C17 S1 O3 176.2(4) . . . . ?
F1 C17 S1 O3 56.3(4) . . . . ?
F3 C17 S1 O3 -64.2(4) . . . . ?
F2 C17 S1 O1 57.4(4) . . . . ?
F1 C17 S1 O1 -62.6(4) . . . . ?
F3 C17 S1 O1 177.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H1N O1 0.88(2) 2.11(6) 2.924(5) 155(12) 3_666
N3 H1N S1 0.88(2) 3.09(10) 3.766(4) 136(11) 3_666

_refine_diff_density_max         0.734
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_cu2br2
_database_code_depnum_ccdc_archive 'CCDC 1539585'
_audit_update_record             
;
2017-07-12 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT308_cu2br2              
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)       Cu1A Check 
RESPONSE: the copper atom is disordered over three positions.
;
# end Validation Reply Form
_audit_creation_date             2017-07-10
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.07.04 svn.r3433 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H42 Br2 Cu2 N10'
_chemical_formula_sum            'C32 H42 Br2 Cu2 N10'
_chemical_formula_weight         853.65
_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'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   19.356(8)
_cell_length_b                   10.206(4)
_cell_length_c                   17.726(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.422(14)
_cell_angle_gamma                90
_cell_volume                     3496(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      2.108
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sababs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.164
_exptl_transmission_factor_max   1.0
_exptl_transmission_factor_min   0.72
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20135
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-APEX-II CCD area detector'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2011
_reflns_number_total             3061
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       APEX2
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    sir92
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+10.6221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cu1(0.91) Cu0A(0.045) Cu1A(0.045)
3.a Riding coordinates:
 N3(H3A)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C11(H11A,H11B)
3.c Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.3758(3) 0.0181(6) 0.5430(4) 0.0538(16) Uani 1 1 d . . . . .
H1A H 0.357158 -0.035671 0.500758 0.081 Uiso 1 1 calc R . . . .
H1B H 0.398123 -0.038609 0.581874 0.081 Uiso 1 1 calc R . . . .
H1C H 0.337994 0.066706 0.564620 0.081 Uiso 1 1 calc R . . . .
C2 C 0.4278(3) 0.1127(6) 0.5153(3) 0.0403(13) Uani 1 1 d . . . . .
C3 C 0.4492(3) 0.1291(6) 0.4418(3) 0.0472(15) Uani 1 1 d . . . . .
H3 H 0.433497 0.081056 0.398146 0.057 Uiso 1 1 calc R . . . .
C4 C 0.4965(3) 0.2262(6) 0.4449(3) 0.0429(14) Uani 1 1 d . . . . .
C5 C 0.5378(4) 0.2838(7) 0.3842(3) 0.0594(17) Uani 1 1 d . . . . .
H5A H 0.567729 0.353528 0.405716 0.089 Uiso 1 1 calc R . . . .
H5B H 0.566410 0.215342 0.362992 0.089 Uiso 1 1 calc R . . . .
H5C H 0.506360 0.320198 0.344205 0.089 Uiso 1 1 calc R . . . .
C6 C 0.5533(3) 0.3582(6) 0.5523(3) 0.0394(13) Uani 1 1 d . . . . .
H6A H 0.531753 0.405870 0.593513 0.047 Uiso 1 1 calc R . . . .
H6B H 0.565845 0.423534 0.514204 0.047 Uiso 1 1 calc R . . . .
C7 C 0.6174(3) 0.2935(6) 0.5837(3) 0.0389(13) Uani 1 1 d . . . . .
C8 C 0.6849(3) 0.3047(7) 0.5663(3) 0.0566(18) Uani 1 1 d . . . . .
H8 H 0.701976 0.357935 0.527598 0.068 Uiso 1 1 calc R . . . .
C9 C 0.7245(3) 0.2234(7) 0.6157(4) 0.0544(16) Uani 1 1 d . . . . .
H9 H 0.773278 0.212483 0.616675 0.065 Uiso 1 1 calc R . . . .
C10 C 0.6812(3) 0.1630(6) 0.6619(3) 0.0412(13) Uani 1 1 d . . . . .
C11 C 0.6935(3) 0.0762(6) 0.7291(3) 0.0453(14) Uani 1 1 d . . . . .
H11A H 0.650661 0.026817 0.737856 0.054 Uiso 1 1 calc R . . . .
H11B H 0.730241 0.012115 0.719114 0.054 Uiso 1 1 calc R . . . .
C12 C 0.7787(3) 0.1724(7) 0.8267(4) 0.0569(17) Uani 1 1 d . . . . .
C13 C 0.8401(3) 0.0998(9) 0.8012(4) 0.083(2) Uani 1 1 d . . . . .
H13A H 0.881847 0.129203 0.830449 0.124 Uiso 1 1 calc R . . . .
H13B H 0.833710 0.005628 0.809012 0.124 Uiso 1 1 calc R . . . .
H13C H 0.845192 0.116924 0.747411 0.124 Uiso 1 1 calc R . . . .
C14 C 0.7735(3) 0.2681(7) 0.8792(4) 0.0604(18) Uani 1 1 d . . . . .
H14 H 0.810314 0.303713 0.910663 0.072 Uiso 1 1 calc R . . . .
C15 C 0.7046(3) 0.3042(6) 0.8782(3) 0.0480(15) Uani 1 1 d . . . . .
C16 C 0.6705(4) 0.4045(7) 0.9248(4) 0.069(2) Uani 1 1 d . . . . .
H16A H 0.705340 0.446215 0.959344 0.103 Uiso 1 1 calc R . . . .
H16B H 0.648435 0.470988 0.891608 0.103 Uiso 1 1 calc R . . . .
H16C H 0.635439 0.362116 0.954166 0.103 Uiso 1 1 calc R . . . .
N1 N 0.4607(2) 0.1971(4) 0.5622(2) 0.0389(11) Uani 1 1 d . . . . .
N2 N 0.5027(2) 0.2678(4) 0.5174(2) 0.0381(11) Uani 1 1 d . . . . .
N3 N 0.6155(2) 0.2063(5) 0.6411(2) 0.0399(11) Uani 1 1 d . . . . .
H3A H 0.577668 0.180816 0.662038 0.048 Uiso 1 1 d R . . A 1
N4 N 0.7141(2) 0.1523(5) 0.7965(2) 0.0417(11) Uani 1 1 d . . . . .
N5 N 0.6676(2) 0.2343(5) 0.8271(2) 0.0401(11) Uani 1 1 d . . . . .
Cu1 Cu 0.43825(4) 0.22402(10) 0.67401(4) 0.0544(3) Uani 0.91 1 d . . . B 1
Br1 Br 0.500000 0.03310(8) 0.750000 0.0433(3) Uani 1 2 d S T P B 1
Br2 Br 0.500000 0.40274(8) 0.750000 0.0417(2) Uani 1 2 d S T P . .
Cu0A Cu 0.4157(10) 0.2883(19) 0.7416(11) 0.061(5) Uiso 0.045 1 d . . . B 3
Cu1A Cu 0.5189(9) 0.1366(19) 0.6603(10) 0.060(5) Uiso 0.045 1 d . . . B 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.500(8) . ?
C2 C3 1.402(8) . ?
C2 N1 1.332(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.348(8) . ?
C4 C5 1.498(8) . ?
C4 N2 1.351(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.484(7) . ?
C6 N2 1.457(7) . ?
C7 C8 1.365(8) . ?
C7 N3 1.354(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.355(8) . ?
C10 C11 1.492(8) . ?
C10 N3 1.375(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N4 1.461(7) . ?
C12 C13 1.495(9) . ?
C12 C14 1.357(9) . ?
C12 N4 1.346(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.384(8) . ?
C15 C16 1.493(9) . ?
C15 N5 1.328(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 N2 1.374(6) . ?
N1 Cu1 2.072(4) . ?
N1 Cu1A 2.107(19) . ?
N3 H3A 0.8799 . ?
N3 Cu0A 2.353(19) 2_656 ?
N3 Cu1A 2.047(19) . ?
N4 N5 1.365(6) . ?
N5 Cu1 2.052(4) 2_656 ?
N5 Cu0A 2.04(2) 2_656 ?
Cu1 Br1 2.6169(13) . ?
Cu1 Br2 2.5255(13) . ?
Br2 Cu0A 2.005(19) . ?
Br2 Cu0A 2.005(19) 2_656 ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 128.6(5) . . ?
N1 C2 C1 121.1(5) . . ?
N1 C2 C3 110.3(5) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 C2 106.7(5) . . ?
C4 C3 H3 126.7 . . ?
C3 C4 C5 130.4(6) . . ?
C3 C4 N2 106.9(5) . . ?
N2 C4 C5 122.6(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
N2 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
N2 C6 C7 113.8(5) . . ?
C8 C7 C6 131.9(5) . . ?
N3 C7 C6 121.0(5) . . ?
N3 C7 C8 107.1(5) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.7(5) . . ?
C9 C8 H8 126.1 . . ?
C8 C9 H9 125.9 . . ?
C10 C9 C8 108.2(5) . . ?
C10 C9 H9 125.9 . . ?
C9 C10 C11 132.6(6) . . ?
C9 C10 N3 106.7(5) . . ?
N3 C10 C11 120.4(5) . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N4 C11 C10 111.1(5) . . ?
N4 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C14 C12 C13 131.1(6) . . ?
N4 C12 C13 122.7(6) . . ?
N4 C12 C14 106.2(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14 126.5 . . ?
C12 C14 C15 107.0(6) . . ?
C15 C14 H14 126.5 . . ?
C14 C15 C16 129.2(6) . . ?
N5 C15 C14 110.2(5) . . ?
N5 C15 C16 120.6(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 N1 N2 104.8(4) . . ?
C2 N1 Cu1 124.2(4) . . ?
C2 N1 Cu1A 122.5(6) . . ?
N2 N1 Cu1 130.4(3) . . ?
N2 N1 Cu1A 109.0(6) . . ?
C4 N2 C6 128.4(5) . . ?
C4 N2 N1 111.3(4) . . ?
N1 N2 C6 119.5(4) . . ?
C7 N3 C10 110.3(5) . . ?
C7 N3 H3A 124.9 . . ?
C7 N3 Cu0A 116.7(6) . 2_656 ?
C7 N3 Cu1A 114.8(6) . . ?
C10 N3 H3A 124.8 . . ?
C10 N3 Cu0A 99.1(6) . 2_656 ?
C10 N3 Cu1A 133.0(7) . . ?
Cu1A N3 Cu0A 72.1(7) . 2_656 ?
C12 N4 C11 127.6(5) . . ?
C12 N4 N5 111.4(5) . . ?
N5 N4 C11 119.8(4) . . ?
C15 N5 N4 105.1(4) . . ?
C15 N5 Cu1 122.1(4) . 2_656 ?
C15 N5 Cu0A 129.6(7) . 2_656 ?
N4 N5 Cu1 130.3(4) . 2_656 ?
N4 N5 Cu0A 116.4(6) . 2_656 ?
N1 Cu1 Br1 106.15(13) . . ?
N1 Cu1 Br2 119.09(13) . . ?
N5 Cu1 N1 105.31(17) 2_656 . ?
N5 Cu1 Br1 117.94(13) 2_656 . ?
N5 Cu1 Br2 114.13(14) 2_656 . ?
Br2 Cu1 Br1 94.37(4) . . ?
Cu1 Br1 Cu1 83.74(5) 2_656 . ?
Cu1 Br2 Cu1 87.52(6) . 2_656 ?
Cu0A Br2 Cu0A 108.8(11) 2_656 . ?
N5 Cu0A N3 101.3(8) 2_656 2_656 ?
Br2 Cu0A N3 113.1(8) . 2_656 ?
Br2 Cu0A N5 144.4(10) . 2_656 ?
N3 Cu1A N1 102.1(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
C1 C2 C3 C4 179.7(6) . . . . ?
C1 C2 N1 N2 -179.1(5) . . . . ?
C1 C2 N1 Cu1 -6.8(7) . . . . ?
C1 C2 N1 Cu1A 56.3(9) . . . . ?
C2 C3 C4 C5 178.7(6) . . . . ?
C2 C3 C4 N2 -0.8(6) . . . . ?
C2 N1 N2 C4 -1.1(6) . . . . ?
C2 N1 N2 C6 -171.9(4) . . . . ?
C3 C2 N1 N2 0.5(6) . . . . ?
C3 C2 N1 Cu1 172.9(4) . . . . ?
C3 C2 N1 Cu1A -124.0(7) . . . . ?
C3 C4 N2 C6 170.9(5) . . . . ?
C3 C4 N2 N1 1.2(6) . . . . ?
C5 C4 N2 C6 -8.6(9) . . . . ?
C5 C4 N2 N1 -178.4(5) . . . . ?
C6 C7 C8 C9 178.1(6) . . . . ?
C6 C7 N3 C10 -178.1(5) . . . . ?
C6 C7 N3 Cu0A -66.0(8) . . . 2_656 ?
C6 C7 N3 Cu1A 15.5(9) . . . . ?
C7 C6 N2 C4 -89.1(7) . . . . ?
C7 C6 N2 N1 79.9(6) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C8 C7 N3 C10 1.2(6) . . . . ?
C8 C7 N3 Cu0A 113.3(7) . . . 2_656 ?
C8 C7 N3 Cu1A -165.2(7) . . . . ?
C8 C9 C10 C11 -173.8(6) . . . . ?
C8 C9 C10 N3 0.2(7) . . . . ?
C9 C10 C11 N4 78.2(8) . . . . ?
C9 C10 N3 C7 -0.9(7) . . . . ?
C9 C10 N3 Cu0A -123.9(6) . . . 2_656 ?
C9 C10 N3 Cu1A 162.2(8) . . . . ?
C10 C11 N4 C12 -98.4(7) . . . . ?
C10 C11 N4 N5 68.0(7) . . . . ?
C11 C10 N3 C7 173.9(5) . . . . ?
C11 C10 N3 Cu0A 50.9(7) . . . 2_656 ?
C11 C10 N3 Cu1A -23.0(10) . . . . ?
C11 N4 N5 C15 -169.7(5) . . . . ?
C11 N4 N5 Cu1 28.7(7) . . . 2_656 ?
C11 N4 N5 Cu0A -19.1(9) . . . 2_656 ?
C12 C14 C15 C16 179.7(6) . . . . ?
C12 C14 C15 N5 -0.2(8) . . . . ?
C12 N4 N5 C15 -1.3(6) . . . . ?
C12 N4 N5 Cu1 -162.9(4) . . . 2_656 ?
C12 N4 N5 Cu0A 149.3(7) . . . 2_656 ?
C13 C12 C14 C15 177.8(7) . . . . ?
C13 C12 N4 C11 -10.1(10) . . . . ?
C13 C12 N4 N5 -177.4(6) . . . . ?
C14 C12 N4 C11 168.5(6) . . . . ?
C14 C12 N4 N5 1.2(7) . . . . ?
C14 C15 N5 N4 0.8(6) . . . . ?
C14 C15 N5 Cu1 164.3(4) . . . 2_656 ?
C14 C15 N5 Cu0A -144.3(8) . . . 2_656 ?
C16 C15 N5 N4 -179.1(5) . . . . ?
C16 C15 N5 Cu1 -15.6(8) . . . 2_656 ?
C16 C15 N5 Cu0A 35.8(10) . . . 2_656 ?
N1 C2 C3 C4 0.1(6) . . . . ?
N2 C6 C7 C8 117.6(7) . . . . ?
N2 C6 C7 N3 -63.3(6) . . . . ?
N3 C7 C8 C9 -1.1(7) . . . . ?
N3 C10 C11 N4 -95.0(6) . . . . ?
N4 C12 C14 C15 -0.6(8) . . . . ?
Cu1 N1 N2 C4 -172.7(4) . . . . ?
Cu1 N1 N2 C6 16.5(7) . . . . ?
Cu1A N1 N2 C4 131.7(7) . . . . ?
Cu1A N1 N2 C6 -39.1(8) . . . . ?

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
N3 H3A Br1 0.88 2.69 3.516(5) 156.6 .

_olex2_submission_special_instructions 'No special instructions were received'
