# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_dias158t
_database_code_depnum_ccdc_archive 'CCDC 1936960'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H40 Cu4 F12 N8'
_chemical_formula_sum            'C32 H40 Cu4 F12 N8'
_chemical_formula_weight         1018.88
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7771(4)
_cell_length_b                   11.5138(4)
_cell_length_c                   18.9800(7)
_cell_angle_alpha                90.2780(10)
_cell_angle_beta                 92.8550(10)
_cell_angle_gamma                107.1450(10)
_cell_volume                     2038.70(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.8139
_exptl_absorpt_correction_T_min  0.7827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                19910
_reflns_number_total             27043
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.06A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.06A (Bruker, 2003)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.048
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         27043
_refine_ls_number_restraints     1976
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      0.973
_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)+(0.0586P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5147(9) 0.4853(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C1, C1', C1"}
{C9, C9', C9"}
{C17, C17', C17"}
{C25, C25', C25"}
{C29, C29'}
4. Restrained distances
 C1-F1 \\sim C1-F2 \\sim C1-F3
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
5. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F1' \\sim F2' \\sim F3' \\sim F1" \\sim F2" \\sim
F3" \\sim F4 \\sim F5 \\sim F6 \\sim F4' \\sim F5' \\sim F6' \\sim F4" \\sim
F5" \\sim F6" \\sim F7 \\sim F8 \\sim F9 \\sim F7' \\sim F8' \\sim F9' \\sim
F7" \\sim F8" \\sim F9" \\sim F10 \\sim F11 \\sim F12 \\sim F10' \\sim F11'
\\sim F12' \\sim F10" \\sim F11" \\sim F12": within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(C1) = Uanis(C1') = Uanis(C1")
Uanis(F1) = Uanis(F1') = Uanis(F1")
Uanis(F2) = Uanis(F2') = Uanis(F2")
Uanis(F3) = Uanis(F3') = Uanis(F3")
Uanis(C9) = Uanis(C9') = Uanis(C9")
Uanis(F4) = Uanis(F4') = Uanis(F4")
Uanis(F5) = Uanis(F5') = Uanis(F5")
Uanis(F6) = Uanis(F6') = Uanis(F6")
Uanis(C17) = Uanis(C17') = Uanis(C17")
Uanis(F7) = Uanis(F7') = Uanis(F7")
Uanis(F8) = Uanis(F8') = Uanis(F8")
Uanis(F9) = Uanis(F9') = Uanis(F9")
Uanis(C25) = Uanis(C25') = Uanis(C25")
Uanis(F10) = Uanis(F10') = Uanis(F10")
Uanis(F11) = Uanis(F11') = Uanis(F11")
Uanis(F12) = Uanis(F12') = Uanis(F12")
Uanis(C29) = Uanis(C29')
Uanis(C30) = Uanis(C30')
Uanis(C31) = Uanis(C31')
Uanis(C32) = Uanis(C32')
7. Same fragment restrains
{C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1', F1', F2', F3'}
{C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1", F1", F2", F3"}
{C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C9, F4, F5, F6}
{C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C9', F4', F5', F6'}
{C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C9", F4", F5", F6"}
{C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17, F7, F8, F9}
{C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17', F7', F8', F9'}
{C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17", F7", F8", F9"}
{C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C25, F10, F11, F12}
{C1, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C25", F10", F11", F12"}
{C29, C30, C31, C32} sigma for 1-2: 0.02, 1-3: 0.04
as
{C29', C30', C31', C32'}
8. Others
 1*[Sof(C1)+Sof(F1)+Sof(F2)+Sof(F3)]+1*[Sof(C1')+Sof(F1')+Sof(F2')+Sof(F3')]+1*
 [Sof(C1")+Sof(F1")+Sof(F2")+Sof(F3")]=1 with esd of 0.001
 1*[Sof(C9)+Sof(F4)+Sof(F5)+Sof(F6)]+1*[Sof(C9')+Sof(F4')+Sof(F5')+Sof(F6')]+1*
 [Sof(C9")+Sof(F4")+Sof(F5")+Sof(F6")]=1 with esd of 0.001
 1*[Sof(C17)+Sof(F7)+Sof(F8)+Sof(F9)]+1*[Sof(C17')+Sof(F7')+Sof(F8')+Sof(F9')]+
 1*[Sof(C17")+Sof(F7")+Sof(F8")+Sof(F9")]=1 with esd of 0.001
 1*[Sof(C25)+Sof(F10)+Sof(F11)+Sof(F12)]+1*[Sof(C25')+Sof(F10')+Sof(F11')+
 Sof(F12')]+1*[Sof(C25")+Sof(F10")+Sof(F11")+Sof(F12")]=1 with esd of 0.001
 Sof(C1)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(C1')=Sof(F1')=Sof(F2')=Sof(F3')=FVAR(2)
 Sof(C1")=Sof(F1")=Sof(F2")=Sof(F3")=FVAR(3)
 Sof(C9)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(4)
 Sof(C9')=Sof(F4')=Sof(F5')=Sof(F6')=FVAR(5)
 Sof(C9")=Sof(F4")=Sof(F5")=Sof(F6")=FVAR(6)
 Sof(C17)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(7)
 Sof(C17')=Sof(F7')=Sof(F8')=Sof(F9')=FVAR(8)
 Sof(C17")=Sof(F7")=Sof(F8")=Sof(F9")=FVAR(9)
 Sof(C25)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(10)
 Sof(C25')=Sof(F10')=Sof(F11')=Sof(F12')=FVAR(11)
 Sof(C25")=Sof(F10")=Sof(F11")=Sof(F12")=FVAR(12)
 Sof(C29')=Sof(C30')=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31')=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=Sof(C32')=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(13)
 Sof(C29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(13)
9.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C19(H19), C27(H27)
9.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C30'(H30D,H30E,H30F), C31'(H31D,H31E,H31F), C32'(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36775(7) 0.09810(6) 0.14707(3) 0.02042(16) Uani 1 1 d . U . . .
Cu2 Cu 0.32252(7) 0.12101(6) 0.29847(3) 0.02074(16) Uani 1 1 d . U . . .
Cu3 Cu 0.63001(7) 0.17055(6) 0.35344(3) 0.01974(16) Uani 1 1 d . U . . .
Cu4 Cu 0.67249(7) 0.20541(6) 0.20321(3) 0.02027(16) Uani 1 1 d . U . . .
N1 N 0.2751(5) 0.2114(4) 0.1690(2) 0.0201(10) Uani 1 1 d . U . . .
N2 N 0.2735(5) 0.2345(4) 0.2406(2) 0.0185(9) Uani 1 1 d . U . . .
C1 C 0.2146(6) 0.2977(5) 0.0577(3) 0.0283(13) Uani 0.72(3) 1 d D U P A 1
F1 F 0.1197(11) 0.3553(11) 0.0350(6) 0.036(2) Uani 0.72(3) 1 d D U P A 1
F2 F 0.1683(15) 0.1846(6) 0.0283(5) 0.037(2) Uani 0.72(3) 1 d D U P A 1
F3 F 0.3373(7) 0.3532(13) 0.0268(4) 0.037(2) Uani 0.72(3) 1 d D U P A 1
C1' C 0.2146(6) 0.2977(5) 0.0577(3) 0.0283(13) Uani 0.18(3) 1 d D U P A 2
F1' F 0.092(3) 0.318(4) 0.035(3) 0.036(2) Uani 0.18(3) 1 d D U P A 2
F2' F 0.218(5) 0.194(3) 0.027(2) 0.037(2) Uani 0.18(3) 1 d D U P A 2
F3' F 0.320(4) 0.392(3) 0.035(2) 0.037(2) Uani 0.18(3) 1 d D U P A 2
C1" C 0.2146(6) 0.2977(5) 0.0577(3) 0.0283(13) Uani 0.101(10) 1 d D U P A 3
F1" F 0.193(5) 0.403(3) 0.038(2) 0.036(2) Uani 0.101(10) 1 d D U P A 3
F2" F 0.108(4) 0.206(3) 0.028(2) 0.037(2) Uani 0.101(10) 1 d D U P A 3
F3" F 0.337(3) 0.295(5) 0.029(2) 0.037(2) Uani 0.101(10) 1 d D U P A 3
C2 C 0.2284(6) 0.2959(5) 0.1360(3) 0.0183(12) Uani 1 1 d . U . . .
C3 C 0.1979(6) 0.3744(5) 0.1841(3) 0.0225(12) Uani 1 1 d . U . . .
H3 H 0.1642 0.4423 0.1743 0.027 Uiso 1 1 calc R . . . .
C4 C 0.2272(6) 0.3324(5) 0.2493(3) 0.0197(11) Uani 1 1 d . U . . .
C5 C 0.2130(7) 0.3789(5) 0.3231(3) 0.0260(13) Uani 1 1 d . U . . .
C6 C 0.3567(7) 0.4086(6) 0.3653(3) 0.0335(16) Uani 1 1 d . U . . .
H6A H 0.3880 0.3354 0.3688 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.3459 0.4377 0.4128 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.4283 0.4720 0.3415 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.0998(7) 0.2816(7) 0.3611(3) 0.0357(16) Uani 1 1 d . U . . .
H7A H 0.1297 0.2076 0.3651 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.0076 0.2631 0.3340 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.0898 0.3118 0.4083 0.054 Uiso 1 1 calc GR . . . .
C8 C 0.1645(8) 0.4939(6) 0.3180(3) 0.0396(16) Uani 1 1 d . U . . .
H8A H 0.0736 0.4757 0.2898 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.2375 0.5580 0.2954 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.1514 0.5214 0.3654 0.059 Uiso 1 1 calc GR . . . .
N3 N 0.3699(5) -0.0001(4) 0.3505(2) 0.0206(10) Uani 1 1 d . U . . .
N4 N 0.5110(5) 0.0143(4) 0.3682(2) 0.0190(9) Uani 1 1 d . U . . .
C9 C 0.1373(7) -0.1533(6) 0.3605(3) 0.0339(15) Uani 0.643(18) 1 d D U P B 1
F4 F 0.0772(10) -0.2420(10) 0.4054(6) 0.039(3) Uani 0.643(18) 1 d D U P B 1
F5 F 0.0931(10) -0.1994(15) 0.2952(4) 0.050(3) Uani 0.643(18) 1 d D U P B 1
F6 F 0.0769(9) -0.0630(8) 0.3708(9) 0.044(3) Uani 0.643(18) 1 d D U P B 1
C9' C 0.1373(7) -0.1533(6) 0.3605(3) 0.0339(15) Uani 0.23(2) 1 d D U P B 2
F4' F 0.083(4) -0.2665(19) 0.3821(17) 0.039(3) Uani 0.23(2) 1 d D U P B 2
F5' F 0.090(4) -0.147(3) 0.2931(11) 0.050(3) Uani 0.23(2) 1 d D U P B 2
F6' F 0.076(3) -0.083(2) 0.3978(16) 0.044(3) Uani 0.23(2) 1 d D U P B 2
C9" C 0.1373(7) -0.1533(6) 0.3605(3) 0.0339(15) Uani 0.129(12) 1 d D U P B 3
F4" F 0.067(5) -0.197(4) 0.4179(16) 0.039(3) Uani 0.129(12) 1 d D U P B 3
F5" F 0.104(5) -0.251(3) 0.314(2) 0.050(3) Uani 0.129(12) 1 d D U P B 3
F6" F 0.076(4) -0.074(3) 0.332(3) 0.044(3) Uani 0.129(12) 1 d D U P B 3
C10 C 0.2964(6) -0.1103(5) 0.3716(3) 0.0216(12) Uani 1 1 d . U . . .
C11 C 0.3868(6) -0.1692(5) 0.4024(3) 0.0245(12) Uani 1 1 d . U . . .
H11 H 0.3617 -0.2483 0.4216 0.029 Uiso 1 1 calc R . . . .
C12 C 0.5227(6) -0.0877(5) 0.3995(3) 0.0184(11) Uani 1 1 d . U . . .
C13 C 0.6658(6) -0.1064(5) 0.4204(3) 0.0227(12) Uani 1 1 d . U . . .
C14 C 0.7830(7) 0.0115(6) 0.4335(4) 0.0455(19) Uani 1 1 d . U . . .
H14A H 0.7973 0.0578 0.3899 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.8722 -0.0056 0.4488 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.7558 0.0591 0.4704 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.6521(8) -0.1804(8) 0.4877(4) 0.057(2) Uani 1 1 d . U . . .
H15A H 0.6261 -0.1352 0.5262 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.7438 -0.1952 0.5005 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.5776 -0.2583 0.4797 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.7063(8) -0.1774(7) 0.3609(4) 0.050(2) Uani 1 1 d . U . . .
H16A H 0.7069 -0.1337 0.3167 0.075 Uiso 1 1 calc GR . . . .
H16B H 0.6362 -0.2582 0.3559 0.075 Uiso 1 1 calc GR . . . .
H16C H 0.8018 -0.1859 0.3720 0.075 Uiso 1 1 calc GR . . . .
N5 N 0.7188(5) 0.3304(4) 0.3295(2) 0.0180(10) Uani 1 1 d . U . . .
N6 N 0.7171(5) 0.3479(4) 0.2575(2) 0.0188(9) Uani 1 1 d . U . . .
C17 C 0.7729(6) 0.4534(5) 0.4383(3) 0.0257(13) Uani 0.63(2) 1 d D U P C 1
F7 F 0.6452(9) 0.4128(14) 0.4687(6) 0.031(3) Uani 0.63(2) 1 d D U P C 1
F8 F 0.8553(17) 0.3881(14) 0.4693(7) 0.041(3) Uani 0.63(2) 1 d D U P C 1
F9 F 0.8310(18) 0.5696(8) 0.4610(6) 0.034(3) Uani 0.63(2) 1 d D U P C 1
C17' C 0.7729(6) 0.4534(5) 0.4383(3) 0.0257(13) Uani 0.110(13) 1 d D U P C 2
F7' F 0.667(4) 0.376(4) 0.472(3) 0.031(3) Uani 0.110(13) 1 d D U P C 2
F8' F 0.899(3) 0.446(5) 0.462(2) 0.041(3) Uani 0.110(13) 1 d D U P C 2
F9' F 0.763(5) 0.565(2) 0.455(2) 0.034(3) Uani 0.110(13) 1 d D U P C 2
C17" C 0.7729(6) 0.4534(5) 0.4383(3) 0.0257(13) Uani 0.26(2) 1 d D U P C 3
F7" F 0.644(2) 0.453(3) 0.462(2) 0.031(3) Uani 0.26(2) 1 d D U P C 3
F8" F 0.808(3) 0.361(3) 0.470(2) 0.041(3) Uani 0.26(2) 1 d D U P C 3
F9" F 0.872(3) 0.556(2) 0.458(2) 0.034(3) Uani 0.26(2) 1 d D U P C 3
C18 C 0.7604(6) 0.4409(5) 0.3605(3) 0.0210(12) Uani 1 1 d . U . . .
C19 C 0.7859(6) 0.5305(5) 0.3107(3) 0.0200(11) Uani 1 1 d . U . . .
H19 H 0.8165 0.6159 0.3189 0.024 Uiso 1 1 calc R . . . .
C20 C 0.7571(5) 0.4687(5) 0.2457(3) 0.0186(11) Uani 1 1 d . U . . .
C21 C 0.7599(6) 0.5171(5) 0.1712(3) 0.0219(12) Uani 1 1 d . U . . .
C22 C 0.8650(8) 0.4739(7) 0.1292(3) 0.0379(18) Uani 1 1 d . U . . .
H22A H 0.9611 0.5037 0.1523 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.8664 0.5055 0.0813 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.8351 0.3849 0.1270 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.6101(7) 0.4727(7) 0.1365(3) 0.0404(17) Uani 1 1 d . U . . .
H23A H 0.5431 0.4972 0.1657 0.061 Uiso 1 1 calc GR . . . .
H23B H 0.5811 0.3839 0.1316 0.061 Uiso 1 1 calc GR . . . .
H23C H 0.6094 0.5083 0.0897 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.8090(7) 0.6562(5) 0.1744(3) 0.0379(16) Uani 1 1 d . U . . .
H24A H 0.8184 0.6875 0.1263 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.9019 0.6848 0.2007 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.7382 0.6854 0.1980 0.057 Uiso 1 1 calc GR . . . .
N7 N 0.6270(5) 0.0557(4) 0.1560(2) 0.0216(10) Uani 1 1 d . U . . .
N8 N 0.4867(5) 0.0009(4) 0.1350(2) 0.0209(10) Uani 1 1 d . U . . .
C25 C 0.8592(7) 0.0129(6) 0.1560(4) 0.0314(14) Uani 0.386(14) 1 d D U P D 1
F10 F 0.921(3) -0.064(2) 0.1316(13) 0.042(3) Uani 0.386(14) 1 d D U P D 1
F11 F 0.8961(19) 0.031(2) 0.2271(7) 0.051(3) Uani 0.386(14) 1 d D U P D 1
F12 F 0.923(3) 0.1221(17) 0.1263(11) 0.042(3) Uani 0.386(14) 1 d D U P D 1
C25' C 0.8592(7) 0.0129(6) 0.1560(4) 0.0314(14) Uani 0.509(16) 1 d . U P D 2
F10' F 0.921(2) -0.0424(16) 0.1086(9) 0.042(3) Uani 0.509(16) 1 d . U P D 2
F11' F 0.8907(14) -0.0277(15) 0.2198(6) 0.051(3) Uani 0.509(16) 1 d . U P D 2
F12' F 0.923(2) 0.1318(12) 0.1539(8) 0.042(3) Uani 0.509(16) 1 d . U P D 2
C25" C 0.8592(7) 0.0129(6) 0.1560(4) 0.0314(14) Uani 0.105(6) 1 d D U P D 3
F10" F 0.912(4) -0.079(3) 0.174(3) 0.042(3) Uani 0.105(6) 1 d D U P D 3
F11" F 0.903(4) 0.094(4) 0.2121(18) 0.051(3) Uani 0.105(6) 1 d D U P D 3
F12" F 0.934(3) 0.064(3) 0.1010(14) 0.042(3) Uani 0.105(6) 1 d D U P D 3
C26 C 0.7022(6) -0.0213(5) 0.1403(3) 0.0232(12) Uani 1 1 d . U . . .
C27 C 0.6110(6) -0.1259(5) 0.1092(3) 0.0235(12) Uani 1 1 d . U . . .
H27 H 0.6356 -0.1949 0.0929 0.028 Uiso 1 1 calc R . . . .
C28 C 0.4755(6) -0.1096(5) 0.1069(3) 0.0200(11) Uani 1 1 d . U . . .
C29 C 0.3318(6) -0.1954(5) 0.0803(3) 0.0257(12) Uani 0.734(9) 1 d D U P E 1
C30 C 0.2258(11) -0.2171(11) 0.1393(6) 0.052(3) Uani 0.734(9) 1 d D U P E 1
H30A H 0.2117 -0.1397 0.1536 0.078 Uiso 0.734(9) 1 calc GR . P E 1
H30B H 0.2643 -0.2520 0.1799 0.078 Uiso 0.734(9) 1 calc GR . P E 1
H30C H 0.1338 -0.2735 0.1222 0.078 Uiso 0.734(9) 1 calc GR . P E 1
C31 C 0.2751(12) -0.1367(10) 0.0189(6) 0.054(3) Uani 0.734(9) 1 d D U P E 1
H31A H 0.3457 -0.1175 -0.0175 0.080 Uiso 0.734(9) 1 calc GR . P E 1
H31B H 0.2575 -0.0618 0.0352 0.080 Uiso 0.734(9) 1 calc GR . P E 1
H31C H 0.1853 -0.1928 -0.0010 0.080 Uiso 0.734(9) 1 calc GR . P E 1
C32 C 0.3490(11) -0.3192(9) 0.0598(7) 0.059(3) Uani 0.734(9) 1 d D U P E 1
H32A H 0.4249 -0.3077 0.0264 0.088 Uiso 0.734(9) 1 calc GR . P E 1
H32B H 0.2585 -0.3709 0.0378 0.088 Uiso 0.734(9) 1 calc GR . P E 1
H32C H 0.3744 -0.3583 0.1022 0.088 Uiso 0.734(9) 1 calc GR . P E 1
C29' C 0.3318(6) -0.1954(5) 0.0803(3) 0.0257(12) Uani 0.266(9) 1 d D U P E 2
C30' C 0.281(3) -0.282(3) 0.1365(14) 0.052(3) Uani 0.266(9) 1 d D U P E 2
H30D H 0.3356 -0.3406 0.1383 0.078 Uiso 0.266(9) 1 calc GR . P E 2
H30E H 0.1789 -0.3248 0.1268 0.078 Uiso 0.266(9) 1 calc GR . P E 2
H30F H 0.2936 -0.2378 0.1818 0.078 Uiso 0.266(9) 1 calc GR . P E 2
C31' C 0.225(3) -0.129(3) 0.0555(17) 0.054(3) Uani 0.266(9) 1 d D U P E 2
H31D H 0.1371 -0.1876 0.0358 0.080 Uiso 0.266(9) 1 calc GR . P E 2
H31E H 0.2670 -0.0707 0.0192 0.080 Uiso 0.266(9) 1 calc GR . P E 2
H31F H 0.2024 -0.0850 0.0956 0.080 Uiso 0.266(9) 1 calc GR . P E 2
C32' C 0.363(3) -0.262(3) 0.0120(15) 0.059(3) Uani 0.266(9) 1 d D U P E 2
H32D H 0.4573 -0.2751 0.0184 0.088 Uiso 0.266(9) 1 calc GR . P E 2
H32E H 0.3611 -0.2117 -0.0293 0.088 Uiso 0.266(9) 1 calc GR . P E 2
H32F H 0.2892 -0.3407 0.0049 0.088 Uiso 0.266(9) 1 calc GR . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.9514(9) . ?
Cu1 Cu4 3.0065(9) . ?
Cu1 N1 1.850(5) . ?
Cu1 N8 1.856(4) . ?
Cu2 Cu3 3.0204(9) . ?
Cu2 N2 1.864(4) . ?
Cu2 N3 1.866(4) . ?
Cu3 Cu4 2.9146(9) . ?
Cu3 N4 1.864(4) . ?
Cu3 N5 1.858(5) . ?
Cu4 N6 1.860(4) . ?
Cu4 N7 1.862(5) . ?
N1 N2 1.385(6) . ?
N1 C2 1.338(7) . ?
N2 C4 1.346(6) . ?
C1 F1 1.346(8) . ?
C1 F2 1.354(8) . ?
C1 F3 1.347(8) . ?
C1 C2 1.485(8) . ?
C1' F1' 1.33(2) . ?
C1' F2' 1.34(2) . ?
C1' F3' 1.35(2) . ?
C1' C2 1.485(8) . ?
C1" F1" 1.35(2) . ?
C1" F2" 1.34(2) . ?
C1" F3" 1.35(2) . ?
C1" C2 1.485(8) . ?
C2 C3 1.384(8) . ?
C3 C4 1.379(7) . ?
C4 C5 1.524(7) . ?
C5 C6 1.527(8) . ?
C5 C7 1.535(8) . ?
C5 C8 1.534(8) . ?
N3 N4 1.365(6) . ?
N3 C10 1.336(7) . ?
N4 C12 1.350(6) . ?
C9 F4 1.349(9) . ?
C9 F5 1.347(9) . ?
C9 F6 1.356(9) . ?
C9 C10 1.490(8) . ?
C9' F4' 1.330(19) . ?
C9' F5' 1.349(19) . ?
C9' F6' 1.351(19) . ?
C9' C10 1.490(8) . ?
C9" F4" 1.33(2) . ?
C9" F5" 1.38(2) . ?
C9" F6" 1.34(2) . ?
C9" C10 1.490(8) . ?
C10 C11 1.375(8) . ?
C11 C12 1.386(7) . ?
C12 C13 1.511(7) . ?
C13 C14 1.507(8) . ?
C13 C15 1.529(8) . ?
C13 C16 1.526(8) . ?
N5 N6 1.383(6) . ?
N5 C18 1.338(7) . ?
N6 C20 1.352(6) . ?
C17 F7 1.357(9) . ?
C17 F8 1.369(10) . ?
C17 F9 1.349(9) . ?
C17 C18 1.479(8) . ?
C17' F7' 1.34(2) . ?
C17' F8' 1.32(2) . ?
C17' F9' 1.35(2) . ?
C17' C18 1.479(8) . ?
C17" F7" 1.357(19) . ?
C17" F8" 1.349(19) . ?
C17" F9" 1.329(19) . ?
C17" C18 1.479(8) . ?
C18 C19 1.379(7) . ?
C19 C20 1.394(7) . ?
C20 C21 1.521(7) . ?
C21 C22 1.522(8) . ?
C21 C23 1.516(8) . ?
C21 C24 1.531(8) . ?
N7 N8 1.368(6) . ?
N7 C26 1.348(7) . ?
N8 C28 1.349(6) . ?
C25 F10 1.303(17) . ?
C25 F11 1.379(14) . ?
C25 F12 1.368(17) . ?
C25 C26 1.482(8) . ?
C25' F10' 1.364(16) . ?
C25' F11' 1.354(13) . ?
C25' F12' 1.329(15) . ?
C25' C26 1.482(8) . ?
C25" F10" 1.34(2) . ?
C25" F11" 1.38(2) . ?
C25" F12" 1.34(2) . ?
C25" C26 1.482(8) . ?
C26 C27 1.378(8) . ?
C27 C28 1.391(7) . ?
C28 C29 1.521(7) . ?
C28 C29' 1.521(7) . ?
C29 C30 1.536(11) . ?
C29 C31 1.512(10) . ?
C29 C32 1.535(10) . ?
C29' C30' 1.47(2) . ?
C29' C31' 1.53(2) . ?
C29' C32' 1.59(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
Cu2 Cu1 Cu4 79.76(2) . . ?
N1 Cu1 Cu2 65.05(14) . . ?
N1 Cu1 Cu4 105.44(15) . . ?
N1 Cu1 N8 170.1(2) . . ?
N8 Cu1 Cu2 109.85(14) . . ?
N8 Cu1 Cu4 64.81(13) . . ?
Cu1 Cu2 Cu3 98.01(3) . . ?
N2 Cu2 Cu1 64.54(13) . . ?
N2 Cu2 Cu3 119.04(14) . . ?
N2 Cu2 N3 175.75(19) . . ?
N3 Cu2 Cu1 111.53(14) . . ?
N3 Cu2 Cu3 62.33(14) . . ?
Cu4 Cu3 Cu2 80.11(2) . . ?
N4 Cu3 Cu2 64.60(13) . . ?
N4 Cu3 Cu4 109.85(14) . . ?
N5 Cu3 Cu2 104.71(15) . . ?
N5 Cu3 Cu4 65.76(14) . . ?
N5 Cu3 N4 169.3(2) . . ?
Cu3 Cu4 Cu1 99.14(3) . . ?
N6 Cu4 Cu1 118.09(14) . . ?
N6 Cu4 Cu3 65.02(13) . . ?
N6 Cu4 N7 175.15(19) . . ?
N7 Cu4 Cu1 62.76(14) . . ?
N7 Cu4 Cu3 110.23(14) . . ?
N2 N1 Cu1 114.4(3) . . ?
C2 N1 Cu1 138.1(4) . . ?
C2 N1 N2 106.3(4) . . ?
N1 N2 Cu2 114.5(3) . . ?
C4 N2 Cu2 136.7(4) . . ?
C4 N2 N1 108.7(4) . . ?
F1 C1 F2 106.1(6) . . ?
F1 C1 F3 105.8(6) . . ?
F1 C1 C2 111.9(7) . . ?
F2 C1 C2 112.5(6) . . ?
F3 C1 F2 105.3(6) . . ?
F3 C1 C2 114.6(6) . . ?
F1' C1' F2' 107(2) . . ?
F1' C1' F3' 106(2) . . ?
F1' C1' C2 112(3) . . ?
F2' C1' F3' 110(2) . . ?
F2' C1' C2 113(2) . . ?
F3' C1' C2 108.5(17) . . ?
F1" C1" F3" 106(2) . . ?
F1" C1" C2 109.0(19) . . ?
F2" C1" F1" 108(2) . . ?
F2" C1" F3" 107(2) . . ?
F2" C1" C2 114.4(19) . . ?
F3" C1" C2 111(2) . . ?
N1 C2 C1 121.0(5) . . ?
N1 C2 C1' 121.0(5) . . ?
N1 C2 C1" 121.0(5) . . ?
N1 C2 C3 110.9(5) . . ?
C3 C2 C1 128.1(5) . . ?
C3 C2 C1' 128.1(5) . . ?
C3 C2 C1" 128.1(5) . . ?
C4 C3 C2 104.9(5) . . ?
N2 C4 C3 109.2(5) . . ?
N2 C4 C5 120.5(5) . . ?
C3 C4 C5 130.3(5) . . ?
C4 C5 C6 110.3(5) . . ?
C4 C5 C7 109.5(5) . . ?
C4 C5 C8 109.7(5) . . ?
C6 C5 C7 109.7(5) . . ?
C6 C5 C8 109.2(5) . . ?
C8 C5 C7 108.5(5) . . ?
N4 N3 Cu2 118.4(3) . . ?
C10 N3 Cu2 134.4(4) . . ?
C10 N3 N4 106.9(4) . . ?
N3 N4 Cu3 113.5(3) . . ?
C12 N4 Cu3 137.1(4) . . ?
C12 N4 N3 108.8(4) . . ?
F4 C9 F6 106.5(6) . . ?
F4 C9 C10 111.8(6) . . ?
F5 C9 F4 106.1(6) . . ?
F5 C9 F6 106.7(7) . . ?
F5 C9 C10 113.0(7) . . ?
F6 C9 C10 112.2(6) . . ?
F4' C9' F5' 108.5(18) . . ?
F4' C9' F6' 106.7(16) . . ?
F4' C9' C10 111.7(17) . . ?
F5' C9' F6' 104.8(17) . . ?
F5' C9' C10 113.9(17) . . ?
F6' C9' C10 110.7(15) . . ?
F4" C9" F5" 105(2) . . ?
F4" C9" F6" 107(2) . . ?
F4" C9" C10 115(2) . . ?
F5" C9" C10 107.5(19) . . ?
F6" C9" F5" 106(2) . . ?
F6" C9" C10 116.2(18) . . ?
N3 C10 C9 120.1(5) . . ?
N3 C10 C9' 120.1(5) . . ?
N3 C10 C9" 120.1(5) . . ?
N3 C10 C11 110.9(5) . . ?
C11 C10 C9 129.0(5) . . ?
C11 C10 C9' 129.0(5) . . ?
C11 C10 C9" 129.0(5) . . ?
C10 C11 C12 104.8(5) . . ?
N4 C12 C11 108.6(5) . . ?
N4 C12 C13 122.6(5) . . ?
C11 C12 C13 128.6(5) . . ?
C12 C13 C15 109.3(5) . . ?
C12 C13 C16 108.0(5) . . ?
C14 C13 C12 112.8(5) . . ?
C14 C13 C15 108.5(6) . . ?
C14 C13 C16 109.1(5) . . ?
C16 C13 C15 109.1(6) . . ?
N6 N5 Cu3 113.0(3) . . ?
C18 N5 Cu3 138.5(4) . . ?
C18 N5 N6 106.8(4) . . ?
N5 N6 Cu4 114.4(3) . . ?
C20 N6 Cu4 136.8(4) . . ?
C20 N6 N5 108.7(4) . . ?
F7 C17 F8 104.5(6) . . ?
F7 C17 C18 113.3(6) . . ?
F8 C17 C18 113.1(8) . . ?
F9 C17 F7 106.1(6) . . ?
F9 C17 F8 106.5(7) . . ?
F9 C17 C18 112.8(7) . . ?
F7' C17' F9' 104(2) . . ?
F7' C17' C18 115(3) . . ?
F8' C17' F7' 111(2) . . ?
F8' C17' F9' 109(2) . . ?
F8' C17' C18 110(2) . . ?
F9' C17' C18 107(2) . . ?
F7" C17" C18 109.4(17) . . ?
F8" C17" F7" 106.2(16) . . ?
F8" C17" C18 113.3(19) . . ?
F9" C17" F7" 109.9(17) . . ?
F9" C17" F8" 107.5(19) . . ?
F9" C17" C18 110.5(17) . . ?
N5 C18 C17 120.2(5) . . ?
N5 C18 C17' 120.2(5) . . ?
N5 C18 C17" 120.2(5) . . ?
N5 C18 C19 110.8(5) . . ?
C19 C18 C17 129.0(5) . . ?
C19 C18 C17' 129.0(5) . . ?
C19 C18 C17" 129.0(5) . . ?
C18 C19 C20 105.2(5) . . ?
N6 C20 C19 108.5(4) . . ?
N6 C20 C21 121.1(5) . . ?
C19 C20 C21 130.3(5) . . ?
C20 C21 C22 109.9(5) . . ?
C20 C21 C24 109.4(5) . . ?
C22 C21 C24 108.6(5) . . ?
C23 C21 C20 108.9(5) . . ?
C23 C21 C22 110.6(5) . . ?
C23 C21 C24 109.4(5) . . ?
N8 N7 Cu4 118.0(3) . . ?
C26 N7 Cu4 134.1(4) . . ?
C26 N7 N8 107.7(5) . . ?
N7 N8 Cu1 114.0(3) . . ?
C28 N8 Cu1 137.4(4) . . ?
C28 N8 N7 108.5(4) . . ?
F10 C25 F11 108.4(12) . . ?
F10 C25 F12 106.4(15) . . ?
F10 C25 C26 114.3(15) . . ?
F11 C25 C26 112.7(9) . . ?
F12 C25 F11 104.6(10) . . ?
F12 C25 C26 109.7(13) . . ?
F10' C25' C26 110.1(11) . . ?
F11' C25' F10' 105.1(9) . . ?
F11' C25' C26 111.2(8) . . ?
F12' C25' F10' 107.6(11) . . ?
F12' C25' F11' 108.8(9) . . ?
F12' C25' C26 113.6(10) . . ?
F10" C25" F11" 103(2) . . ?
F10" C25" C26 115.6(17) . . ?
F11" C25" C26 112.5(18) . . ?
F12" C25" F10" 105(2) . . ?
F12" C25" F11" 107(2) . . ?
F12" C25" C26 112.5(15) . . ?
N7 C26 C25 120.7(5) . . ?
N7 C26 C25' 120.7(5) . . ?
N7 C26 C25" 120.7(5) . . ?
N7 C26 C27 109.5(5) . . ?
C27 C26 C25 129.8(5) . . ?
C27 C26 C25' 129.8(5) . . ?
C27 C26 C25" 129.8(5) . . ?
C26 C27 C28 105.7(5) . . ?
N8 C28 C27 108.6(5) . . ?
N8 C28 C29 121.6(5) . . ?
N8 C28 C29' 121.6(5) . . ?
C27 C28 C29 129.8(5) . . ?
C27 C28 C29' 129.8(5) . . ?
C28 C29 C30 109.7(6) . . ?
C28 C29 C32 110.0(6) . . ?
C31 C29 C28 108.2(6) . . ?
C31 C29 C30 109.4(8) . . ?
C31 C29 C32 112.3(7) . . ?
C32 C29 C30 107.2(7) . . ?
C28 C29' C31' 112.9(13) . . ?
C28 C29' C32' 106.0(11) . . ?
C30' C29' C28 107.0(12) . . ?
C30' C29' C31' 113.7(17) . . ?
C30' C29' C32' 111.2(17) . . ?
C31' C29' C32' 105.8(17) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5147(9)
2 0.4853(9)

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_dias343s
_database_code_depnum_ccdc_archive 'CCDC 1936961'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H56 Br4 Cu4 N8'
_chemical_formula_sum            'C36 H56 Br4 Cu4 N8'
_chemical_formula_weight         1174.68
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.9169(15)
_cell_length_b                   20.9151(16)
_cell_length_c                   22.8836(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9053.9(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    5.419
_exptl_absorpt_correction_T_max  0.7887
_exptl_absorpt_correction_T_min  0.569455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1166 before and 0.0389 after correction.
The Ratio of minimum to maximum transmission is 0.5695.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpipe
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68234
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         1.947
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6438
_reflns_number_total             8902
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.16B (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V7.16B (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.032
_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)+(0.0357P)²+10.4465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16A-C17A = C16A-C18A = C16B-C17B = C16B-C18B
 1.53 with sigma of 0.02
 C12-C16A = C12-C16B
 1.5 with sigma of 0.01
 C16A-C18A \\sim C16B-C18B
 with sigma of 0.02
 C16A-C17A \\sim C16B-C17B
 with sigma of 0.02
 C12-C16A \\sim C12-C16B
 with sigma of 0.02
 C34-C30 \\sim C34A-C30
 with sigma of 0.008
 C35-C34 \\sim C35A-C34A \\sim C36A-C34A \\sim C36-C34
 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
Uanis(C16B) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(C18B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C18A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18B)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=
 Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=
 Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C13(H13), C16A(H16A), C16B(H16B), C22(H22), C25(H25),
 C31(H31), C34(H34), C34A(H34A)
5.b Me refined with riding coordinates:
 C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C17B(H17D,H17E,H17F), C18B(H18D,
 H18E,H18F)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C35A(H35D,H35E,H35F),
 C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.94842(2) 0.10833(2) 0.20453(2) 0.02258(11) Uani 1 1 d . . . . .
Cu2 Cu 0.81319(3) 0.04375(2) 0.21579(2) 0.02499(12) Uani 1 1 d . . . . .
Cu3 Cu 0.80271(2) 0.18678(2) 0.22523(2) 0.02298(12) Uani 1 1 d . . . . .
Cu4 Cu 0.93583(3) 0.25232(2) 0.20128(2) 0.02507(12) Uani 1 1 d . . . . .
N1 N 0.93403(17) 0.06516(15) 0.27451(14) 0.0252(7) Uani 1 1 d . . . . .
N2 N 0.87500(17) 0.02563(15) 0.27613(14) 0.0254(7) Uani 1 1 d . . . . .
N3 N 0.76050(17) 0.08127(14) 0.15739(14) 0.0235(7) Uani 1 1 d . . . . .
N4 N 0.76057(17) 0.14741(14) 0.16101(14) 0.0229(7) Uani 1 1 d . . . . .
N5 N 0.83736(16) 0.23723(15) 0.28631(14) 0.0228(7) Uani 1 1 d . . . . .
N6 N 0.89274(17) 0.27773(15) 0.27062(14) 0.0238(7) Uani 1 1 d . . . . .
N7 N 0.97273(18) 0.21430(14) 0.13458(14) 0.0260(8) Uani 1 1 d . . . . .
N8 N 0.96890(17) 0.14788(14) 0.13415(14) 0.0233(7) Uani 1 1 d . . . . .
Br1 Br 0.94131(2) 0.01168(2) 0.44305(2) 0.03177(11) Uani 1 1 d . . . . .
Br2 Br 0.65235(3) 0.12455(2) 0.01131(2) 0.04426(13) Uani 1 1 d . . . . .
Br3 Br 0.85171(2) 0.34313(2) 0.43291(2) 0.03376(11) Uani 1 1 d . . . . .
Br4 Br 1.05593(3) 0.17780(2) -0.02435(2) 0.04342(13) Uani 1 1 d . . . . .
C1 C 0.8688(2) 0.00154(17) 0.33055(17) 0.0237(9) Uani 1 1 d . . . . .
C2 C 0.9238(2) 0.02582(17) 0.36336(16) 0.0230(9) Uani 1 1 d . . . . .
C3 C 0.9641(2) 0.06517(18) 0.32739(17) 0.0239(9) Uani 1 1 d . . . . .
C4 C 0.8090(2) -0.04255(18) 0.34627(18) 0.0261(9) Uani 1 1 d . . . . .
H4 H 0.8213 -0.0633 0.3843 0.031 Uiso 1 1 calc R . . . .
C5 C 0.7395(2) -0.0061(2) 0.3553(2) 0.0428(12) Uani 1 1 d . . . . .
H5A H 0.7469 0.0285 0.3835 0.064 Uiso 1 1 calc GR . . . .
H5B H 0.7033 -0.0355 0.3701 0.064 Uiso 1 1 calc GR . . . .
H5C H 0.7239 0.0120 0.3179 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.7987(2) -0.0958(2) 0.30145(19) 0.0355(11) Uani 1 1 d . . . . .
H6A H 0.7857 -0.0770 0.2637 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.7611 -0.1245 0.3146 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.8428 -0.1199 0.2972 0.053 Uiso 1 1 calc GR . . . .
C7 C 1.0289(2) 0.10392(19) 0.34225(18) 0.0293(10) Uani 1 1 d . . . . .
H7 H 1.0553 0.0800 0.3731 0.035 Uiso 1 1 calc R . . . .
C8 C 1.0067(3) 0.1683(2) 0.3687(3) 0.0503(14) Uani 1 1 d . . . . .
H8A H 0.9809 0.1932 0.3393 0.075 Uiso 1 1 calc GR . . . .
H8B H 1.0488 0.1919 0.3810 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.9760 0.1608 0.4025 0.075 Uiso 1 1 calc GR . . . .
C9 C 1.0790(2) 0.1126(3) 0.2904(2) 0.0482(13) Uani 1 1 d . . . . .
H9A H 1.0897 0.0707 0.2732 0.072 Uiso 1 1 calc GR . . . .
H9B H 1.1229 0.1327 0.3037 0.072 Uiso 1 1 calc GR . . . .
H9C H 1.0565 0.1398 0.2609 0.072 Uiso 1 1 calc GR . . . .
C10 C 0.7262(2) 0.17088(19) 0.11431(17) 0.0258(9) Uani 1 1 d . . . . .
C11 C 0.7043(2) 0.1193(2) 0.08088(18) 0.0278(9) Uani 1 1 d . . . . .
C12 C 0.7259(2) 0.06382(18) 0.10853(18) 0.0289(10) Uani 1 1 d D . . . .
C13 C 0.7155(3) 0.2406(2) 0.1022(2) 0.0414(12) Uani 1 1 d . . . . .
H13 H 0.6701 0.2449 0.0802 0.050 Uiso 1 1 calc R . . . .
C14 C 0.7095(3) 0.2817(2) 0.1564(2) 0.0411(12) Uani 1 1 d . . . . .
H14A H 0.6764 0.2618 0.1839 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.6922 0.3242 0.1456 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.7560 0.2856 0.1749 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.7734(4) 0.2647(2) 0.0631(3) 0.095(3) Uani 1 1 d . . . . .
H15A H 0.8193 0.2579 0.0820 0.142 Uiso 1 1 calc GR . . . .
H15B H 0.7666 0.3104 0.0558 0.142 Uiso 1 1 calc GR . . . .
H15C H 0.7722 0.2415 0.0259 0.142 Uiso 1 1 calc GR . . . .
C16A C 0.7039(6) -0.0024(3) 0.0901(4) 0.032(3) Uani 0.594(11) 1 d D . P A 1
H16A H 0.6534 -0.0008 0.0774 0.039 Uiso 0.594(11) 1 calc R . P A 1
C17A C 0.7098(6) -0.0491(3) 0.1402(4) 0.052(3) Uani 0.594(11) 1 d D . P A 1
H17A H 0.6952 -0.0917 0.1270 0.079 Uiso 0.594(11) 1 calc R . P A 1
H17B H 0.7589 -0.0508 0.1538 0.079 Uiso 0.594(11) 1 calc R . P A 1
H17C H 0.6792 -0.0353 0.1723 0.079 Uiso 0.594(11) 1 calc R . P A 1
C18A C 0.7480(9) -0.0283(7) 0.0397(6) 0.039(4) Uani 0.594(11) 1 d D U P A 1
H18A H 0.7316 -0.0713 0.0295 0.058 Uiso 0.594(11) 1 calc R . P A 1
H18B H 0.7430 -0.0001 0.0057 0.058 Uiso 0.594(11) 1 calc R . P A 1
H18C H 0.7978 -0.0302 0.0514 0.058 Uiso 0.594(11) 1 calc R . P A 1
C16B C 0.7299(8) -0.0071(4) 0.0945(8) 0.043(6) Uani 0.406(11) 1 d D U P A 2
H16B H 0.7658 -0.0265 0.1213 0.051 Uiso 0.406(11) 1 calc R . P A 2
C17B C 0.6579(7) -0.0363(6) 0.1099(6) 0.055(5) Uani 0.406(11) 1 d D . P A 2
H17D H 0.6585 -0.0822 0.1014 0.082 Uiso 0.406(11) 1 calc R . P A 2
H17E H 0.6482 -0.0297 0.1516 0.082 Uiso 0.406(11) 1 calc R . P A 2
H17F H 0.6209 -0.0156 0.0867 0.082 Uiso 0.406(11) 1 calc R . P A 2
C18B C 0.7558(14) -0.0175(11) 0.0315(8) 0.038(6) Uani 0.406(11) 1 d D U P A 2
H18D H 0.7580 -0.0635 0.0232 0.057 Uiso 0.406(11) 1 calc R . P A 2
H18E H 0.7229 0.0030 0.0042 0.057 Uiso 0.406(11) 1 calc R . P A 2
H18F H 0.8029 0.0013 0.0269 0.057 Uiso 0.406(11) 1 calc R . P A 2
C19 C 0.9054(2) 0.31808(18) 0.31506(17) 0.0217(8) Uani 1 1 d . . . . .
C20 C 0.8588(2) 0.30294(17) 0.35925(16) 0.0222(8) Uani 1 1 d . . . . .
C21 C 0.81626(19) 0.25281(18) 0.34065(16) 0.0209(8) Uani 1 1 d . . . . .
C22 C 0.9603(2) 0.37008(19) 0.31202(19) 0.0288(10) Uani 1 1 d . . . . .
H22 H 0.9589 0.3935 0.3501 0.035 Uiso 1 1 calc R . . . .
C23 C 1.0345(2) 0.3429(2) 0.3052(2) 0.0348(10) Uani 1 1 d . . . . .
H23A H 1.0439 0.3125 0.3368 0.052 Uiso 1 1 calc GR . . . .
H23B H 1.0691 0.3778 0.3069 0.052 Uiso 1 1 calc GR . . . .
H23C H 1.0384 0.3210 0.2675 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.9429(2) 0.4184(2) 0.2641(2) 0.0442(12) Uani 1 1 d . . . . .
H24A H 0.9409 0.3965 0.2263 0.066 Uiso 1 1 calc GR . . . .
H24B H 0.9795 0.4515 0.2630 0.066 Uiso 1 1 calc GR . . . .
H24C H 0.8970 0.4382 0.2723 0.066 Uiso 1 1 calc GR . . . .
C25 C 0.7589(2) 0.2185(2) 0.37327(18) 0.0306(10) Uani 1 1 d . . . . .
H25 H 0.7377 0.2499 0.4012 0.037 Uiso 1 1 calc R . . . .
C26 C 0.6991(2) 0.1942(2) 0.3342(2) 0.0453(13) Uani 1 1 d . . . . .
H26A H 0.6802 0.2298 0.3111 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.6614 0.1762 0.3585 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.7174 0.1612 0.3078 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.7907(3) 0.1646(2) 0.4096(2) 0.0446(12) Uani 1 1 d . . . . .
H27A H 0.8134 0.1334 0.3836 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.7532 0.1434 0.4320 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.8260 0.1822 0.4365 0.067 Uiso 1 1 calc GR . . . .
C28 C 0.9944(2) 0.12702(18) 0.08271(17) 0.0231(9) Uani 1 1 d . . . . .
C29 C 1.0147(2) 0.18005(19) 0.05034(16) 0.0269(9) Uani 1 1 d . . . . .
C30 C 1.0006(2) 0.23411(19) 0.08348(17) 0.0281(9) Uani 1 1 d D . . . .
C31 C 1.0003(2) 0.05737(18) 0.06697(18) 0.0261(9) Uani 1 1 d . . . . .
H31 H 0.9952 0.0541 0.0236 0.031 Uiso 1 1 calc R . . . .
C32 C 0.9428(2) 0.0158(2) 0.0940(2) 0.0412(12) Uani 1 1 d . . . . .
H32A H 0.9496 0.0138 0.1364 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.9455 -0.0274 0.0776 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.8964 0.0343 0.0854 0.062 Uiso 1 1 calc GR . . . .
C33 C 1.0738(2) 0.0321(2) 0.0827(2) 0.0450(12) Uani 1 1 d . . . . .
H33A H 1.1099 0.0582 0.0633 0.068 Uiso 1 1 calc GR . . . .
H33B H 1.0782 -0.0124 0.0697 0.068 Uiso 1 1 calc GR . . . .
H33C H 1.0805 0.0343 0.1251 0.068 Uiso 1 1 calc GR . . . .
C34 C 1.0259(11) 0.3017(5) 0.0739(9) 0.029(6) Uani 0.280(12) 1 d D U P B 1
H34 H 1.0742 0.3019 0.0561 0.034 Uiso 0.280(12) 1 calc R . P B 1
C35 C 1.0233(15) 0.3454(11) 0.1273(10) 0.060(7) Uani 0.280(12) 1 d D U P B 1
H35A H 0.9744 0.3490 0.1411 0.089 Uiso 0.280(12) 1 calc GR . P B 1
H35B H 1.0411 0.3879 0.1168 0.089 Uiso 0.280(12) 1 calc GR . P B 1
H35C H 1.0527 0.3273 0.1585 0.089 Uiso 0.280(12) 1 calc GR . P B 1
C36 C 0.9711(10) 0.3256(8) 0.0299(9) 0.040(5) Uani 0.280(12) 1 d D U P B 1
H36A H 0.9701 0.2969 -0.0039 0.060 Uiso 0.280(12) 1 calc GR . P B 1
H36B H 0.9836 0.3688 0.0171 0.060 Uiso 0.280(12) 1 calc GR . P B 1
H36C H 0.9244 0.3263 0.0484 0.060 Uiso 0.280(12) 1 calc GR . P B 1
C34A C 1.0087(4) 0.3039(2) 0.0686(4) 0.029(2) Uani 0.720(12) 1 d D . P B 2
H34A H 1.0321 0.3067 0.0294 0.034 Uiso 0.720(12) 1 calc R . P B 2
C35A C 1.0591(4) 0.3329(3) 0.1136(3) 0.0293(18) Uani 0.720(12) 1 d D . P B 2
H35D H 1.0372 0.3312 0.1524 0.044 Uiso 0.720(12) 1 calc GR . P B 2
H35E H 1.0690 0.3775 0.1033 0.044 Uiso 0.720(12) 1 calc GR . P B 2
H35F H 1.1034 0.3085 0.1140 0.044 Uiso 0.720(12) 1 calc GR . P B 2
C36A C 0.9398(4) 0.3416(3) 0.0653(4) 0.048(2) Uani 0.720(12) 1 d D . P B 2
H36D H 0.9097 0.3237 0.0346 0.072 Uiso 0.720(12) 1 calc GR . P B 2
H36E H 0.9502 0.3865 0.0564 0.072 Uiso 0.720(12) 1 calc GR . P B 2
H36F H 0.9152 0.3389 0.1029 0.072 Uiso 0.720(12) 1 calc GR . P 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
Cu1 Cu2 2.9042(7) . ?
Cu1 Cu4 3.0218(7) . ?
Cu1 N1 1.858(3) . ?
Cu1 N8 1.852(3) . ?
Cu2 Cu3 3.0058(7) . ?
Cu2 N2 1.849(3) . ?
Cu2 N3 1.843(3) . ?
Cu3 Cu4 2.9190(7) . ?
Cu3 N4 1.864(3) . ?
Cu3 N5 1.870(3) . ?
Cu4 N6 1.861(3) . ?
Cu4 N7 1.857(3) . ?
N1 N2 1.390(4) . ?
N1 C3 1.337(5) . ?
N2 C1 1.348(5) . ?
N3 N4 1.386(4) . ?
N3 C12 1.346(5) . ?
N4 C10 1.344(5) . ?
N5 N6 1.394(4) . ?
N5 C21 1.346(5) . ?
N6 C19 1.343(5) . ?
N7 N8 1.391(4) . ?
N7 C30 1.348(5) . ?
N8 C28 1.345(5) . ?
Br1 C2 1.877(4) . ?
Br2 C11 1.874(4) . ?
Br3 C20 1.888(4) . ?
Br4 C29 1.880(4) . ?
C1 C2 1.380(5) . ?
C1 C4 1.503(5) . ?
C2 C3 1.391(5) . ?
C3 C7 1.508(5) . ?
C4 H4 1.0000 . ?
C4 C5 1.534(6) . ?
C4 C6 1.526(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.534(6) . ?
C7 C9 1.530(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.387(5) . ?
C10 C13 1.498(6) . ?
C11 C12 1.383(5) . ?
C12 C16A 1.507(7) . ?
C12 C16B 1.520(8) . ?
C13 H13 1.0000 . ?
C13 C14 1.514(6) . ?
C13 C15 1.502(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16A H16A 1.0000 . ?
C16A C17A 1.510(10) . ?
C16A C18A 1.524(10) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C16B H16B 1.0000 . ?
C16B C17B 1.534(12) . ?
C16B C18B 1.540(12) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 C20 1.378(5) . ?
C19 C22 1.506(5) . ?
C20 C21 1.388(5) . ?
C21 C25 1.500(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.523(6) . ?
C22 C24 1.526(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.529(6) . ?
C25 C27 1.526(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.388(5) . ?
C28 C31 1.505(5) . ?
C29 C30 1.387(5) . ?
C30 C34 1.510(9) . ?
C30 C34A 1.508(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.523(6) . ?
C31 C33 1.531(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.528(8) . ?
C34 C36 1.528(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.529(6) . ?
C34A C36A 1.525(6) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Cu1 Cu4 113.34(2) . . ?
N1 Cu1 Cu2 64.44(10) . . ?
N1 Cu1 Cu4 119.60(10) . . ?
N8 Cu1 Cu2 117.99(10) . . ?
N8 Cu1 Cu4 63.25(10) . . ?
N8 Cu1 N1 175.73(14) . . ?
Cu1 Cu2 Cu3 66.523(16) . . ?
N2 Cu2 Cu1 66.70(10) . . ?
N2 Cu2 Cu3 101.07(10) . . ?
N3 Cu2 Cu1 102.36(10) . . ?
N3 Cu2 Cu3 65.96(9) . . ?
N3 Cu2 N2 166.21(14) . . ?
Cu4 Cu3 Cu2 113.39(2) . . ?
N4 Cu3 Cu2 62.08(9) . . ?
N4 Cu3 Cu4 115.37(10) . . ?
N4 Cu3 N5 171.38(14) . . ?
N5 Cu3 Cu2 126.30(10) . . ?
N5 Cu3 Cu4 64.72(10) . . ?
Cu3 Cu4 Cu1 66.133(16) . . ?
N6 Cu4 Cu1 107.35(10) . . ?
N6 Cu4 Cu3 66.19(10) . . ?
N7 Cu4 Cu1 64.15(9) . . ?
N7 Cu4 Cu3 106.11(10) . . ?
N7 Cu4 N6 170.91(14) . . ?
N2 N1 Cu1 115.4(2) . . ?
C3 N1 Cu1 135.8(3) . . ?
C3 N1 N2 108.5(3) . . ?
N1 N2 Cu2 111.5(2) . . ?
C1 N2 Cu2 135.3(3) . . ?
C1 N2 N1 108.5(3) . . ?
N4 N3 Cu2 112.4(2) . . ?
C12 N3 Cu2 138.6(3) . . ?
C12 N3 N4 108.7(3) . . ?
N3 N4 Cu3 119.3(2) . . ?
C10 N4 Cu3 132.3(3) . . ?
C10 N4 N3 108.5(3) . . ?
N6 N5 Cu3 114.4(2) . . ?
C21 N5 Cu3 136.3(3) . . ?
C21 N5 N6 108.3(3) . . ?
N5 N6 Cu4 112.0(2) . . ?
C19 N6 Cu4 138.3(3) . . ?
C19 N6 N5 108.7(3) . . ?
N8 N7 Cu4 114.4(2) . . ?
C30 N7 Cu4 136.7(3) . . ?
C30 N7 N8 108.7(3) . . ?
N7 N8 Cu1 116.8(2) . . ?
C28 N8 Cu1 133.8(3) . . ?
C28 N8 N7 108.1(3) . . ?
N2 C1 C2 107.4(3) . . ?
N2 C1 C4 121.1(3) . . ?
C2 C1 C4 131.5(4) . . ?
C1 C2 Br1 127.1(3) . . ?
C1 C2 C3 108.0(3) . . ?
C3 C2 Br1 124.8(3) . . ?
N1 C3 C2 107.6(3) . . ?
N1 C3 C7 123.4(3) . . ?
C2 C3 C7 129.0(4) . . ?
C1 C4 H4 107.4 . . ?
C1 C4 C5 111.9(3) . . ?
C1 C4 C6 112.5(3) . . ?
C5 C4 H4 107.4 . . ?
C6 C4 H4 107.4 . . ?
C6 C4 C5 110.1(4) . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7 107.3 . . ?
C3 C7 C8 109.7(3) . . ?
C3 C7 C9 113.1(4) . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C9 C7 C8 111.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 107.4(3) . . ?
N4 C10 C13 124.6(4) . . ?
C11 C10 C13 128.0(4) . . ?
C10 C11 Br2 125.4(3) . . ?
C12 C11 Br2 126.4(3) . . ?
C12 C11 C10 108.2(3) . . ?
N3 C12 C11 107.2(3) . . ?
N3 C12 C16A 128.0(5) . . ?
N3 C12 C16B 114.6(8) . . ?
C11 C12 C16A 124.1(5) . . ?
C11 C12 C16B 137.5(8) . . ?
C10 C13 H13 107.3 . . ?
C10 C13 C14 114.3(4) . . ?
C10 C13 C15 109.8(4) . . ?
C14 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C15 C13 C14 110.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16A H16A 108.3 . . ?
C12 C16A C17A 111.3(7) . . ?
C12 C16A C18A 112.8(9) . . ?
C17A C16A H16A 108.3 . . ?
C17A C16A C18A 107.7(10) . . ?
C18A C16A H16A 108.3 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C12 C16B H16B 107.5 . . ?
C12 C16B C17B 107.2(9) . . ?
C12 C16B C18B 110.6(13) . . ?
C17B C16B H16B 107.5 . . ?
C17B C16B C18B 116.2(15) . . ?
C18B C16B H16B 107.5 . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N6 C19 C20 107.3(3) . . ?
N6 C19 C22 122.8(4) . . ?
C20 C19 C22 129.9(4) . . ?
C19 C20 Br3 126.7(3) . . ?
C19 C20 C21 108.6(3) . . ?
C21 C20 Br3 124.7(3) . . ?
N5 C21 C20 107.1(3) . . ?
N5 C21 C25 124.0(3) . . ?
C20 C21 C25 128.9(4) . . ?
C19 C22 H22 107.2 . . ?
C19 C22 C23 111.8(3) . . ?
C19 C22 C24 111.3(3) . . ?
C23 C22 H22 107.2 . . ?
C23 C22 C24 111.8(4) . . ?
C24 C22 H22 107.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.2 . . ?
C21 C25 C26 113.8(3) . . ?
C21 C25 C27 109.8(4) . . ?
C26 C25 H25 107.2 . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 111.4(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 C29 107.9(3) . . ?
N8 C28 C31 123.4(3) . . ?
C29 C28 C31 128.7(4) . . ?
C28 C29 Br4 125.5(3) . . ?
C30 C29 Br4 126.7(3) . . ?
C30 C29 C28 107.8(3) . . ?
N7 C30 C29 107.4(3) . . ?
N7 C30 C34 122.6(9) . . ?
N7 C30 C34A 122.3(5) . . ?
C29 C30 C34 128.5(10) . . ?
C29 C30 C34A 130.2(5) . . ?
C28 C31 H31 107.2 . . ?
C28 C31 C32 113.8(3) . . ?
C28 C31 C33 110.2(3) . . ?
C32 C31 H31 107.2 . . ?
C32 C31 C33 110.9(4) . . ?
C33 C31 H31 107.2 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 110.6 . . ?
C30 C34 C35 115.7(15) . . ?
C30 C34 C36 100.7(11) . . ?
C35 C34 H34 110.6 . . ?
C35 C34 C36 108.1(17) . . ?
C36 C34 H34 110.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C34A H34A 107.7 . . ?
C30 C34A C35A 107.1(5) . . ?
C30 C34A C36A 115.1(5) . . ?
C35A C34A H34A 107.7 . . ?
C36A C34A H34A 107.7 . . ?
C36A C34A C35A 111.2(6) . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dias344s
_database_code_depnum_ccdc_archive 'CCDC 1936962'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2016-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H56 Br4 Cu4 N8'
_chemical_formula_sum            'C36 H56 Br4 Cu4 N8'
_chemical_formula_weight         1174.68
_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'
Br Br -0.2901 2.4595 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.0932(8)
_cell_length_b                   21.3451(8)
_cell_length_c                   23.1709(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9443.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9194
_cell_measurement_temperature    276(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.381
_exptl_absorpt_coefficient_mu    5.195
_exptl_absorpt_correction_T_max  0.7961
_exptl_absorpt_correction_T_min  0.575529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1154 before and 0.0295 after correction.
The Ratio of minimum to maximum transmission is 0.5755.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flat
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.908
_diffrn_ambient_temperature      276.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5679
_reflns_number_total             8319
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V7.16B (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V7.16B (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8319
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+13.3169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22A-C23A \\sim C22B-C23B \\sim C22A-C24A \\sim C22B-C24B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24B) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C22B) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Sof(C22B)=Sof(H22B)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23B)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23A)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C13(H13), C16(H16), C22A(H22A), C22B(H22B), C25(H25),
 C31(H31), C34(H34)
5.b Me refined with riding coordinates:
 C24A(H24A,H24B,H24C), C23A(H23A,H23B,H23C), C24B(H24D,H24E,H24F), C23B(H23D,
 H23E,H23F)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_vrf_PLAT242_dias344s            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C4 Check 
RESPONSE: This was checked carefully and it is a false alarm. 
C4 atom is part of an i-Pr group. Also, this is an
additional RT data set to compare with the 100K dataset on same crystal. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45392(3) 0.11015(3) 0.70311(2) 0.05313(15) Uani 1 1 d . . . . .
Cu2 Cu 0.43924(3) 0.25097(3) 0.69618(2) 0.05615(16) Uani 1 1 d . . . . .
Cu3 Cu 0.30595(3) 0.18527(3) 0.71838(2) 0.05527(16) Uani 1 1 d . . . . .
Cu4 Cu 0.31901(3) 0.04516(3) 0.71371(2) 0.05604(16) Uani 1 1 d . . . . .
N1 N 0.47654(19) 0.14790(16) 0.63327(15) 0.0518(9) Uani 1 1 d . . . . .
N2 N 0.4786(2) 0.21289(16) 0.63213(15) 0.0543(9) Uani 1 1 d . . . . .
N3 N 0.39365(19) 0.27571(17) 0.76311(16) 0.0542(9) Uani 1 1 d . . . . .
N4 N 0.33942(19) 0.23591(17) 0.77794(16) 0.0558(10) Uani 1 1 d . . . . .
N5 N 0.26479(18) 0.14398(16) 0.65607(15) 0.0490(9) Uani 1 1 d . . . . .
N6 N 0.26609(19) 0.07902(17) 0.65498(15) 0.0539(9) Uani 1 1 d . . . . .
N7 N 0.38004(18) 0.02925(17) 0.77374(15) 0.0538(9) Uani 1 1 d . . . . .
N8 N 0.43821(18) 0.06789(16) 0.77221(15) 0.0512(9) Uani 1 1 d . . . . .
Br1 Br 0.56193(4) 0.17345(3) 0.47654(3) 0.1006(2) Uani 1 1 d . . . . .
Br2 Br 0.34988(4) 0.34110(3) 0.92195(2) 0.0887(2) Uani 1 1 d . . . . .
Br3 Br 0.15531(3) 0.11314(3) 0.51118(2) 0.0873(2) Uani 1 1 d . . . . .
Br4 Br 0.44742(3) 0.01260(3) 0.93749(2) 0.07427(17) Uani 1 1 d . . . . .
C1 C 0.5063(2) 0.2310(2) 0.58131(19) 0.0555(12) Uani 1 1 d . . . . .
C2 C 0.5212(3) 0.1769(2) 0.55046(19) 0.0599(12) Uani 1 1 d . . . . .
C3 C 0.5022(2) 0.1263(2) 0.58340(19) 0.0537(11) Uani 1 1 d . . . . .
C4 C 0.5163(3) 0.2976(2) 0.5648(2) 0.0764(16) Uani 1 1 d . . . . .
H4 H 0.5533 0.2976 0.5355 0.092 Uiso 1 1 calc R . . . .
C5 C 0.5431(6) 0.3363(3) 0.6128(4) 0.182(5) Uani 1 1 d . . . . .
H5A H 0.5556 0.3770 0.5985 0.272 Uiso 1 1 calc GR . . . .
H5B H 0.5836 0.3166 0.6293 0.272 Uiso 1 1 calc GR . . . .
H5C H 0.5075 0.3406 0.6417 0.272 Uiso 1 1 calc GR . . . .
C6 C 0.4544(5) 0.3243(4) 0.5366(5) 0.189(5) Uani 1 1 d . . . . .
H6A H 0.4381 0.2961 0.5073 0.283 Uiso 1 1 calc GR . . . .
H6B H 0.4665 0.3638 0.5194 0.283 Uiso 1 1 calc GR . . . .
H6C H 0.4182 0.3306 0.5648 0.283 Uiso 1 1 calc GR . . . .
C7 C 0.5092(3) 0.0573(2) 0.5696(2) 0.0759(15) Uani 1 1 d . . . . .
H7 H 0.5105 0.0536 0.5275 0.091 Uiso 1 1 calc R . . . .
C8 C 0.5777(4) 0.0324(4) 0.5919(4) 0.152(4) Uani 1 1 d . . . . .
H8A H 0.6156 0.0560 0.5755 0.228 Uiso 1 1 calc GR . . . .
H8B H 0.5824 -0.0109 0.5812 0.228 Uiso 1 1 calc GR . . . .
H8C H 0.5789 0.0360 0.6332 0.228 Uiso 1 1 calc GR . . . .
C9 C 0.4490(4) 0.0191(3) 0.5902(4) 0.141(3) Uani 1 1 d . . . . .
H9A H 0.4467 0.0209 0.6315 0.212 Uiso 1 1 calc GR . . . .
H9B H 0.4552 -0.0236 0.5782 0.212 Uiso 1 1 calc GR . . . .
H9C H 0.4064 0.0353 0.5741 0.212 Uiso 1 1 calc GR . . . .
C10 C 0.3171(2) 0.2514(2) 0.8315(2) 0.0587(12) Uani 1 1 d . . . . .
C11 C 0.3577(2) 0.3005(2) 0.85013(19) 0.0561(12) Uani 1 1 d . . . . .
C12 C 0.4047(2) 0.3157(2) 0.8073(2) 0.0536(11) Uani 1 1 d . . . . .
C13 C 0.2593(3) 0.2178(3) 0.8623(2) 0.0862(17) Uani 1 1 d . . . . .
H13 H 0.2422 0.2494 0.8895 0.103 Uiso 1 1 calc R . . . .
C14 C 0.1978(4) 0.2042(5) 0.8277(4) 0.176(4) Uani 1 1 d . . . . .
H14A H 0.1868 0.2398 0.8040 0.263 Uiso 1 1 calc GR . . . .
H14B H 0.1589 0.1952 0.8526 0.263 Uiso 1 1 calc GR . . . .
H14C H 0.2069 0.1686 0.8035 0.263 Uiso 1 1 calc GR . . . .
C15 C 0.2888(4) 0.1678(3) 0.9014(4) 0.125(3) Uani 1 1 d . . . . .
H15A H 0.2513 0.1484 0.9224 0.188 Uiso 1 1 calc GR . . . .
H15B H 0.3212 0.1864 0.9279 0.188 Uiso 1 1 calc GR . . . .
H15C H 0.3125 0.1368 0.8786 0.188 Uiso 1 1 calc GR . . . .
C16 C 0.4589(3) 0.3666(2) 0.8053(2) 0.0697(14) Uani 1 1 d . . . . .
H16 H 0.4556 0.3882 0.8425 0.084 Uiso 1 1 calc R . . . .
C17 C 0.5315(3) 0.3420(3) 0.8022(3) 0.104(2) Uani 1 1 d . . . . .
H17A H 0.5387 0.3122 0.8326 0.156 Uiso 1 1 calc GR . . . .
H17B H 0.5641 0.3759 0.8063 0.156 Uiso 1 1 calc GR . . . .
H17C H 0.5386 0.3219 0.7656 0.156 Uiso 1 1 calc GR . . . .
C18 C 0.4418(4) 0.4151(3) 0.7606(3) 0.110(2) Uani 1 1 d . . . . .
H18A H 0.4771 0.4471 0.7609 0.165 Uiso 1 1 calc GR . . . .
H18B H 0.3970 0.4335 0.7691 0.165 Uiso 1 1 calc GR . . . .
H18C H 0.4403 0.3958 0.7232 0.165 Uiso 1 1 calc GR . . . .
C19 C 0.2312(2) 0.0593(2) 0.6084(2) 0.0546(11) Uani 1 1 d . . . . .
C20 C 0.2084(2) 0.1120(2) 0.57911(19) 0.0548(12) Uani 1 1 d . . . . .
C21 C 0.2298(2) 0.1640(2) 0.60987(18) 0.0511(11) Uani 1 1 d . . . . .
C22A C 0.2068(11) -0.0061(8) 0.5934(7) 0.073(6) Uani 0.433(16) 1 d D U P A 1
H22A H 0.1641 -0.0062 0.5699 0.087 Uiso 0.433(16) 1 calc R . P A 1
C24A C 0.2020(12) -0.0484(8) 0.6450(8) 0.122(8) Uani 0.433(16) 1 d D U P A 1
H24A H 0.1864 -0.0891 0.6330 0.184 Uiso 0.433(16) 1 calc R . P A 1
H24B H 0.2473 -0.0519 0.6627 0.184 Uiso 0.433(16) 1 calc R . P A 1
H24C H 0.1693 -0.0312 0.6722 0.184 Uiso 0.433(16) 1 calc R . P A 1
C23A C 0.2680(12) -0.0377(13) 0.5636(13) 0.165(11) Uani 0.433(16) 1 d D U P A 1
H23A H 0.2787 -0.0159 0.5284 0.248 Uiso 0.433(16) 1 calc R . P A 1
H23B H 0.3082 -0.0369 0.5885 0.248 Uiso 0.433(16) 1 calc R . P A 1
H23C H 0.2561 -0.0804 0.5550 0.248 Uiso 0.433(16) 1 calc R . P A 1
C22B C 0.2311(8) -0.0118(7) 0.5968(5) 0.071(4) Uani 0.567(16) 1 d D U P A 2
H22B H 0.2649 -0.0308 0.6234 0.085 Uiso 0.567(16) 1 calc R . P A 2
C24B C 0.1599(7) -0.0376(6) 0.6119(7) 0.117(6) Uani 0.567(16) 1 d D U P A 2
H24D H 0.1481 -0.0260 0.6507 0.175 Uiso 0.567(16) 1 calc R . P A 2
H24E H 0.1256 -0.0209 0.5858 0.175 Uiso 0.567(16) 1 calc R . P A 2
H24F H 0.1606 -0.0825 0.6087 0.175 Uiso 0.567(16) 1 calc R . P A 2
C23B C 0.2545(6) -0.0277(6) 0.5365(5) 0.083(4) Uani 0.567(16) 1 d D U P A 2
H23D H 0.2999 -0.0100 0.5296 0.124 Uiso 0.567(16) 1 calc R . P A 2
H23E H 0.2567 -0.0724 0.5322 0.124 Uiso 0.567(16) 1 calc R . P A 2
H23F H 0.2217 -0.0108 0.5092 0.124 Uiso 0.567(16) 1 calc R . P A 2
C25 C 0.2191(3) 0.2316(2) 0.5960(2) 0.0759(15) Uani 1 1 d . . . . .
H25 H 0.1775 0.2339 0.5713 0.091 Uiso 1 1 calc R . . . .
C26 C 0.2054(3) 0.2732(3) 0.6462(3) 0.096(2) Uani 1 1 d . . . . .
H26A H 0.1700 0.2549 0.6702 0.144 Uiso 1 1 calc GR . . . .
H26B H 0.1898 0.3134 0.6327 0.144 Uiso 1 1 calc GR . . . .
H26C H 0.2477 0.2783 0.6681 0.144 Uiso 1 1 calc GR . . . .
C27 C 0.2792(5) 0.2550(3) 0.5606(4) 0.173(5) Uani 1 1 d . . . . .
H27A H 0.3219 0.2502 0.5820 0.260 Uiso 1 1 calc GR . . . .
H27B H 0.2722 0.2984 0.5516 0.260 Uiso 1 1 calc GR . . . .
H27C H 0.2821 0.2313 0.5254 0.260 Uiso 1 1 calc GR . . . .
C28 C 0.4686(2) 0.0671(2) 0.82400(18) 0.0491(11) Uani 1 1 d . . . . .
C29 C 0.4296(2) 0.0281(2) 0.85896(17) 0.0483(10) Uani 1 1 d . . . . .
C30 C 0.3745(2) 0.0049(2) 0.82706(18) 0.0486(10) Uani 1 1 d . . . . .
C31 C 0.5320(3) 0.1055(2) 0.8385(2) 0.0623(13) Uani 1 1 d . . . . .
H31 H 0.5558 0.0840 0.8703 0.075 Uiso 1 1 calc R . . . .
C32 C 0.5842(3) 0.1099(3) 0.7893(3) 0.104(2) Uani 1 1 d . . . . .
H32A H 0.5931 0.0688 0.7742 0.157 Uiso 1 1 calc GR . . . .
H32B H 0.6272 0.1277 0.8033 0.157 Uiso 1 1 calc GR . . . .
H32C H 0.5654 0.1360 0.7593 0.157 Uiso 1 1 calc GR . . . .
C33 C 0.5105(3) 0.1682(3) 0.8607(3) 0.109(2) Uani 1 1 d . . . . .
H33A H 0.4881 0.1914 0.8304 0.164 Uiso 1 1 calc GR . . . .
H33B H 0.5512 0.1906 0.8737 0.164 Uiso 1 1 calc GR . . . .
H33C H 0.4785 0.1630 0.8923 0.164 Uiso 1 1 calc GR . . . .
C34 C 0.3162(2) -0.0392(2) 0.8435(2) 0.0606(12) Uani 1 1 d . . . . .
H34 H 0.3299 -0.0602 0.8794 0.073 Uiso 1 1 calc R . . . .
C35 C 0.3036(3) -0.0893(3) 0.7988(3) 0.096(2) Uani 1 1 d . . . . .
H35A H 0.2882 -0.0702 0.7635 0.144 Uiso 1 1 calc GR . . . .
H35B H 0.2683 -0.1177 0.8124 0.144 Uiso 1 1 calc GR . . . .
H35C H 0.3463 -0.1119 0.7920 0.144 Uiso 1 1 calc GR . . . .
C36 C 0.2493(3) -0.0038(3) 0.8554(4) 0.134(3) Uani 1 1 d . . . . .
H36A H 0.2564 0.0244 0.8871 0.201 Uiso 1 1 calc GR . . . .
H36B H 0.2127 -0.0328 0.8648 0.201 Uiso 1 1 calc GR . . . .
H36C H 0.2362 0.0197 0.8217 0.201 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 3.0231(8) . ?
Cu1 Cu4 2.9361(8) . ?
Cu1 N1 1.859(3) . ?
Cu1 N8 1.862(3) . ?
Cu2 Cu3 2.9509(8) . ?
Cu2 N2 1.851(4) . ?
Cu2 N3 1.855(4) . ?
Cu3 Cu4 3.0029(8) . ?
Cu3 N4 1.866(3) . ?
Cu3 N5 1.865(3) . ?
Cu4 N6 1.842(3) . ?
Cu4 N7 1.846(3) . ?
N1 N2 1.388(5) . ?
N1 C3 1.337(5) . ?
N2 C1 1.348(5) . ?
N3 N4 1.383(5) . ?
N3 C12 1.350(5) . ?
N4 C10 1.353(6) . ?
N5 N6 1.387(5) . ?
N5 C21 1.332(5) . ?
N6 C19 1.337(5) . ?
N7 N8 1.384(5) . ?
N7 C30 1.344(5) . ?
N8 C28 1.333(5) . ?
Br1 C2 1.883(4) . ?
Br2 C11 1.882(4) . ?
Br3 C20 1.872(4) . ?
Br4 C29 1.880(4) . ?
C1 C2 1.387(6) . ?
C1 C4 1.484(6) . ?
C2 C3 1.372(6) . ?
C3 C7 1.512(7) . ?
C4 H4 0.9800 . ?
C4 C5 1.476(9) . ?
C4 C6 1.466(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.504(9) . ?
C7 C9 1.489(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.373(6) . ?
C10 C13 1.497(7) . ?
C11 C12 1.376(6) . ?
C12 C16 1.502(6) . ?
C13 H13 0.9800 . ?
C13 C14 1.452(9) . ?
C13 C15 1.508(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.484(8) . ?
C16 C18 1.502(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.384(6) . ?
C19 C22A 1.51(2) . ?
C19 C22B 1.541(15) . ?
C20 C21 1.382(6) . ?
C21 C25 1.492(6) . ?
C22A H22A 0.9800 . ?
C22A C24A 1.502(15) . ?
C22A C23A 1.516(15) . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C22B H22B 0.9800 . ?
C22B C24B 1.509(13) . ?
C22B C23B 1.505(12) . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.487(7) . ?
C25 C27 1.496(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.381(6) . ?
C28 C31 1.500(6) . ?
C29 C30 1.377(6) . ?
C30 C34 1.508(6) . ?
C31 H31 0.9800 . ?
C31 C32 1.518(7) . ?
C31 C33 1.491(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.508(7) . ?
C34 C36 1.511(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
Cu4 Cu1 Cu2 113.13(2) . . ?
N1 Cu1 Cu2 62.89(11) . . ?
N1 Cu1 Cu4 118.78(12) . . ?
N1 Cu1 N8 174.94(16) . . ?
N8 Cu1 Cu2 120.83(12) . . ?
N8 Cu1 Cu4 63.76(11) . . ?
Cu3 Cu2 Cu1 66.309(19) . . ?
N2 Cu2 Cu1 64.43(11) . . ?
N2 Cu2 Cu3 106.31(12) . . ?
N2 Cu2 N3 170.22(16) . . ?
N3 Cu2 Cu1 106.39(11) . . ?
N3 Cu2 Cu3 65.48(11) . . ?
Cu2 Cu3 Cu4 113.29(2) . . ?
N4 Cu3 Cu2 63.79(11) . . ?
N4 Cu3 Cu4 125.11(12) . . ?
N5 Cu3 Cu2 116.94(11) . . ?
N5 Cu3 Cu4 62.39(11) . . ?
N5 Cu3 N4 172.13(16) . . ?
Cu1 Cu4 Cu3 66.753(19) . . ?
N6 Cu4 Cu1 103.53(12) . . ?
N6 Cu4 Cu3 65.83(11) . . ?
N6 Cu4 N7 167.10(16) . . ?
N7 Cu4 Cu1 66.18(11) . . ?
N7 Cu4 Cu3 102.03(12) . . ?
N2 N1 Cu1 117.1(3) . . ?
C3 N1 Cu1 133.5(3) . . ?
C3 N1 N2 108.5(3) . . ?
N1 N2 Cu2 114.4(3) . . ?
C1 N2 Cu2 137.2(3) . . ?
C1 N2 N1 108.3(4) . . ?
N4 N3 Cu2 112.6(3) . . ?
C12 N3 Cu2 137.8(3) . . ?
C12 N3 N4 108.5(4) . . ?
N3 N4 Cu3 115.4(3) . . ?
C10 N4 Cu3 135.4(3) . . ?
C10 N4 N3 108.3(3) . . ?
N6 N5 Cu3 118.6(3) . . ?
C21 N5 Cu3 132.9(3) . . ?
C21 N5 N6 108.4(3) . . ?
N5 N6 Cu4 112.9(3) . . ?
C19 N6 Cu4 138.2(3) . . ?
C19 N6 N5 108.7(3) . . ?
N8 N7 Cu4 112.2(2) . . ?
C30 N7 Cu4 135.6(3) . . ?
C30 N7 N8 108.5(3) . . ?
N7 N8 Cu1 116.1(3) . . ?
C28 N8 Cu1 135.2(3) . . ?
C28 N8 N7 108.6(3) . . ?
N2 C1 C2 107.0(4) . . ?
N2 C1 C4 123.3(4) . . ?
C2 C1 C4 129.7(4) . . ?
C1 C2 Br1 125.9(3) . . ?
C3 C2 Br1 125.7(4) . . ?
C3 C2 C1 108.4(4) . . ?
N1 C3 C2 107.8(4) . . ?
N1 C3 C7 123.4(4) . . ?
C2 C3 C7 128.8(4) . . ?
C1 C4 H4 105.8 . . ?
C5 C4 C1 112.8(5) . . ?
C5 C4 H4 105.8 . . ?
C6 C4 C1 112.6(5) . . ?
C6 C4 H4 105.8 . . ?
C6 C4 C5 113.3(7) . . ?
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 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7 107.0 . . ?
C8 C7 C3 110.5(5) . . ?
C8 C7 H7 107.0 . . ?
C9 C7 C3 113.5(5) . . ?
C9 C7 H7 107.0 . . ?
C9 C7 C8 111.6(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 107.3(4) . . ?
N4 C10 C13 123.5(4) . . ?
C11 C10 C13 129.2(5) . . ?
C10 C11 Br2 125.8(4) . . ?
C10 C11 C12 108.7(4) . . ?
C12 C11 Br2 125.5(4) . . ?
N3 C12 C11 107.2(4) . . ?
N3 C12 C16 122.8(4) . . ?
C11 C12 C16 130.0(4) . . ?
C10 C13 H13 102.9 . . ?
C10 C13 C15 110.5(5) . . ?
C14 C13 C10 115.5(5) . . ?
C14 C13 H13 102.9 . . ?
C14 C13 C15 119.4(7) . . ?
C15 C13 H13 102.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 105.6 . . ?
C17 C16 C12 112.9(4) . . ?
C17 C16 H16 105.6 . . ?
C17 C16 C18 114.5(5) . . ?
C18 C16 C12 111.8(5) . . ?
C18 C16 H16 105.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 C20 107.3(4) . . ?
N6 C19 C22A 129.2(8) . . ?
N6 C19 C22B 116.9(7) . . ?
C20 C19 C22A 122.7(8) . . ?
C20 C19 C22B 135.6(7) . . ?
C19 C20 Br3 126.4(3) . . ?
C21 C20 Br3 125.7(3) . . ?
C21 C20 C19 107.9(4) . . ?
N5 C21 C20 107.7(4) . . ?
N5 C21 C25 123.5(4) . . ?
C20 C21 C25 128.7(4) . . ?
C19 C22A H22A 112.8 . . ?
C19 C22A C23A 106.2(17) . . ?
C24A C22A C19 113.0(15) . . ?
C24A C22A H22A 112.8 . . ?
C24A C22A C23A 98.1(18) . . ?
C23A C22A H22A 112.8 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C19 C22B H22B 107.3 . . ?
C24B C22B C19 108.6(11) . . ?
C24B C22B H22B 107.3 . . ?
C23B C22B C19 112.6(10) . . ?
C23B C22B H22B 107.3 . . ?
C23B C22B C24B 113.5(12) . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21 C25 H25 106.6 . . ?
C21 C25 C27 109.6(5) . . ?
C26 C25 C21 115.7(5) . . ?
C26 C25 H25 106.6 . . ?
C26 C25 C27 111.4(6) . . ?
C27 C25 H25 106.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 C29 107.5(4) . . ?
N8 C28 C31 123.1(4) . . ?
C29 C28 C31 129.3(4) . . ?
C28 C29 Br4 125.2(3) . . ?
C30 C29 Br4 126.5(3) . . ?
C30 C29 C28 108.3(4) . . ?
N7 C30 C29 107.2(4) . . ?
N7 C30 C34 122.1(4) . . ?
C29 C30 C34 130.7(4) . . ?
C28 C31 H31 106.7 . . ?
C28 C31 C32 113.3(4) . . ?
C32 C31 H31 106.7 . . ?
C33 C31 C28 110.2(4) . . ?
C33 C31 H31 106.7 . . ?
C33 C31 C32 112.6(5) . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.6 . . ?
C30 C34 C36 110.9(4) . . ?
C35 C34 C30 112.8(4) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C36 110.2(5) . . ?
C36 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#===END
