#------------------------------------------------------------------------------
#$Date: 2017-05-04 09:48:50 +0300 (Thu, 04 May 2017) $
#$Revision: 195981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4345810
loop_
_publ_author_name
'Loukopoulos, Edward'
'Kallitsakis, Michael'
'Tsoureas, Nikolaos'
'Abdul-Sada, Alaa'
'Chilton, Nicholas F.'
'Lykakis, Ioannis N.'
'Kostakis, George E.'
_publ_section_title
;
 Cu(II) Coordination Polymers as Vehicles in the A(3) Coupling.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4898
_journal_page_last               4910
_journal_paper_doi               10.1021/acs.inorgchem.6b03084
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C80 H64 Br2 Cu2 N24, Br6 Cu2, 4(C2 H3 N)'
_chemical_formula_sum            'C88 H76 Br8 Cu4 N28'
_chemical_formula_weight         2419.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 122.782(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.215(2)
_cell_length_b                   13.4835(10)
_cell_length_c                   25.8172(18)
_cell_measurement_reflns_used    29234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     9428.2(12)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1882
_diffrn_reflns_av_unetI/netI     0.1905
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9519
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    4.341
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       plate
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9519
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.2346
_refine_ls_R_factor_gt           0.1409
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3466
_refine_ls_wR_factor_ref         0.3856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4467
_reflns_number_total             9519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b03084_si_002.cif
_cod_data_source_block           EL294B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        9428.1(12)
_cod_database_code               4345810
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N13-C41
 1.1 with sigma of 0.02
 N14-C43
 1.1 with sigma of 0.02
 C41-C42
 1.53 with sigma of 0.02
 C43-C44
 1.53 with sigma of 0.02
3. Rigid bond restraints
 C21, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N13, C41, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(N13) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C43) \\sim Ueq, Uanis(N14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.1
Uanis(C21) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.1
5. Rigid body (RIGU) restrains
 C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N13, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C27(H27A,H27B), C34(H34A,H34B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39), C40(H40)
6.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C42(H42A,H42B,H42C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Br1 Br 0.63550(7) 0.31705(14) 0.54583(8) 0.0424(5) Uani 1 1 d . .
C1 C 0.6828(5) 0.3307(11) 0.4411(6) 0.025(3) Uani 1 1 d . .
Cu1 Cu 0.58741(7) 0.34311(14) 0.43581(9) 0.0316(5) Uani 1 1 d . .
N1 N 0.6417(5) 0.2831(9) 0.4288(5) 0.027(3) Uani 1 1 d . .
C2 C 0.7054(8) 0.4223(12) 0.4700(8) 0.045(5) Uani 1 1 d . .
H2 H 0.6912 0.4657 0.4853 0.054 Uiso 1 1 calc R .
N2 N 0.6354(5) 0.2008(9) 0.4005(6) 0.028(3) Uani 1 1 d . .
C3 C 0.7485(7) 0.4444(13) 0.4746(8) 0.043(4) Uani 1 1 d . .
H3 H 0.7636 0.5061 0.4929 0.052 Uiso 1 1 calc R .
N3 N 0.6760(5) 0.1906(9) 0.3966(6) 0.032(3) Uani 1 1 d . .
C4 C 0.7728(7) 0.3822(12) 0.4542(8) 0.042(4) Uani 1 1 d . .
H4 H 0.8034 0.4014 0.4600 0.050 Uiso 1 1 calc R .
N4 N 0.5329(5) 0.1723(10) 0.2018(6) 0.036(3) Uani 1 1 d . .
C5 C 0.7510(6) 0.2943(12) 0.4261(6) 0.030(4) Uani 1 1 d . .
H5 H 0.7660 0.2513 0.4117 0.036 Uiso 1 1 calc R .
N5 N 0.5052(5) 0.2559(9) 0.1768(7) 0.036(3) Uani 1 1 d . .
C6 C 0.7059(6) 0.2691(11) 0.4190(7) 0.028(3) Uani 1 1 d . .
N6 N 0.4633(5) 0.2292(9) 0.1228(6) 0.032(3) Uani 1 1 d . .
C7 C 0.6773(6) 0.1038(12) 0.3612(7) 0.037(4) Uani 1 1 d . .
H7A H 0.6506 0.0567 0.3522 0.044 Uiso 1 1 calc R .
H7B H 0.7093 0.0688 0.3862 0.044 Uiso 1 1 calc R .
N7 N 0.5319(5) 0.3993(10) 0.4415(6) 0.035(3) Uani 1 1 d . .
C8 C 0.6708(7) 0.1388(12) 0.3020(8) 0.038(4) Uani 1 1 d . .
N8 N 0.5109(5) 0.4814(9) 0.4142(6) 0.031(3) Uani 1 1 d . .
C9 C 0.7078(7) 0.1371(15) 0.2907(9) 0.049(5) Uani 1 1 d . .
H9 H 0.7386 0.1097 0.3215 0.059 Uiso 1 1 calc R .
N9 N 0.4688(5) 0.4887(10) 0.4141(6) 0.036(3) Uani 1 1 d . .
C10 C 0.7036(7) 0.1715(14) 0.2391(8) 0.046(5) Uani 1 1 d . .
H10 H 0.7315 0.1715 0.2357 0.055 Uiso 1 1 calc R .
N10 N 0.4339(6) 0.4979(10) 0.2154(6) 0.035(3) Uani 1 1 d . .
C11 C 0.6585(7) 0.2069(16) 0.1908(9) 0.052(5) Uani 1 1 d . .
H11 H 0.6550 0.2283 0.1535 0.063 Uiso 1 1 calc R .
N11 N 0.4298(6) 0.4191(10) 0.1819(7) 0.039(3) Uani 1 1 d . .
C12 C 0.6182(7) 0.2106(12) 0.1977(8) 0.039(4) Uani 1 1 d . .
H12 H 0.5875 0.2367 0.1656 0.047 Uiso 1 1 calc R .
N12 N 0.4211(5) 0.4504(9) 0.1284(6) 0.027(3) Uani 1 1 d . .
C13 C 0.6236(6) 0.1750(10) 0.2536(7) 0.031(4) Uani 1 1 d . .
C14 C 0.5790(6) 0.1752(11) 0.2601(8) 0.033(4) Uani 1 1 d . .
H14A H 0.5811 0.1170 0.2848 0.039 Uiso 1 1 calc R .
H14B H 0.5801 0.2357 0.2825 0.039 Uiso 1 1 calc R .
C15 C 0.5076(7) 0.0922(12) 0.1642(8) 0.036(4) Uani 1 1 d . .
C16 C 0.4646(6) 0.1295(12) 0.1152(7) 0.034(4) Uani 1 1 d . .
C17 C 0.4315(7) 0.0690(12) 0.0681(8) 0.039(4) Uani 1 1 d . .
H17 H 0.4018 0.0947 0.0337 0.047 Uiso 1 1 calc R .
C18 C 0.4424(8) -0.0268(14) 0.0721(9) 0.049(5) Uani 1 1 d . .
H18 H 0.4195 -0.0704 0.0405 0.059 Uiso 1 1 calc R .
C19 C 0.4892(10) -0.0677(15) 0.1242(10) 0.061(6) Uani 1 1 d . .
H19 H 0.4963 -0.1363 0.1254 0.073 Uiso 1 1 calc R .
C20 C 0.5207(8) -0.0088(14) 0.1687(9) 0.050(5) Uani 1 1 d . .
H20 H 0.5511 -0.0331 0.2025 0.061 Uiso 1 1 calc R .
C21 C 0.5025(7) 0.3457(12) 0.4560(7) 0.035(4) Uani 1 1 d . U
C22 C 0.4606(7) 0.4020(14) 0.4369(7) 0.040(4) Uani 1 1 d . U
C23 C 0.4216(7) 0.3745(15) 0.4426(8) 0.048(5) Uani 1 1 d . .
H23 H 0.3943 0.4168 0.4311 0.057 Uiso 1 1 calc R .
C24 C 0.4259(8) 0.2793(12) 0.4667(9) 0.047(5) Uani 1 1 d . .
H24 H 0.4000 0.2538 0.4702 0.056 Uiso 1 1 calc R .
C25 C 0.4692(7) 0.2190(15) 0.4864(8) 0.047(5) Uani 1 1 d . .
H25 H 0.4706 0.1547 0.5023 0.056 Uiso 1 1 calc R .
C26 C 0.5090(8) 0.2505(14) 0.4830(9) 0.051(5) Uani 1 1 d . .
H26 H 0.5379 0.2118 0.4975 0.061 Uiso 1 1 calc R .
C27 C 0.4327(6) 0.5670(11) 0.3776(8) 0.034(4) Uani 1 1 d . .
H27A H 0.4489 0.6179 0.3667 0.041 Uiso 1 1 calc R .
H27B H 0.4225 0.5995 0.4034 0.041 Uiso 1 1 calc R .
C28 C 0.3870(7) 0.5299(13) 0.3189(7) 0.041(4) Uani 1 1 d . .
C29 C 0.3897(6) 0.4936(11) 0.2697(7) 0.031(4) Uani 1 1 d . .
C30 C 0.3472(6) 0.4620(12) 0.2168(7) 0.035(4) Uani 1 1 d . .
H30 H 0.3482 0.4416 0.1823 0.042 Uiso 1 1 calc R .
C31 C 0.3019(8) 0.4597(14) 0.2139(8) 0.046(5) Uani 1 1 d . .
H31 H 0.2729 0.4358 0.1778 0.056 Uiso 1 1 calc R .
C32 C 0.2996(7) 0.4915(14) 0.2622(9) 0.049(5) Uani 1 1 d . .
H32 H 0.2692 0.4897 0.2600 0.059 Uiso 1 1 calc R .
C33 C 0.3417(8) 0.5265(13) 0.3143(9) 0.049(5) Uani 1 1 d . .
H33 H 0.3399 0.5488 0.3480 0.058 Uiso 1 1 calc R .
C34 C 0.4399(6) 0.4899(12) 0.2755(7) 0.033(4) Uani 1 1 d . .
H34A H 0.4609 0.5449 0.3022 0.040 Uiso 1 1 calc R .
H34B H 0.4567 0.4267 0.2952 0.040 Uiso 1 1 calc R .
C35 C 0.4281(6) 0.5827(12) 0.1835(7) 0.035(4) Uani 1 1 d . .
C36 C 0.4196(6) 0.5525(11) 0.1277(7) 0.029(3) Uani 1 1 d . .
C37 C 0.4108(7) 0.6210(14) 0.0828(9) 0.047(5) Uani 1 1 d . .
H37 H 0.4034 0.5999 0.0436 0.056 Uiso 1 1 calc R .
C38 C 0.4129(8) 0.7187(13) 0.0962(10) 0.052(5) Uani 1 1 d . .
H38 H 0.4075 0.7676 0.0667 0.062 Uiso 1 1 calc R .
C39 C 0.4240(8) 0.7478(13) 0.1580(9) 0.047(4) Uani 1 1 d . U
H39 H 0.4258 0.8164 0.1675 0.056 Uiso 1 1 calc R .
C40 C 0.4312(8) 0.6844(12) 0.1990(10) 0.049(5) Uani 1 1 d . .
H40 H 0.4382 0.7047 0.2382 0.059 Uiso 1 1 calc R .
N14 N 0.6320(10) 0.9039(17) 0.2844(13) 0.103(8) Uani 1 1 d D U
C43 C 0.6554(11) 0.8382(18) 0.2905(14) 0.088(8) Uani 1 1 d D U
C44 C 0.6840(11) 0.7476(16) 0.2914(14) 0.085(8) Uani 1 1 d D .
H44A H 0.7020 0.7186 0.3328 0.128 Uiso 1 1 calc GR .
H44B H 0.7074 0.7673 0.2801 0.128 Uiso 1 1 calc GR .
H44C H 0.6609 0.6985 0.2618 0.128 Uiso 1 1 calc GR .
N13 N 0.5844(13) 0.2021(18) 0.6442(16) 0.127(10) Uani 1 1 d D U
C41 C 0.6026(18) 0.142(3) 0.6344(18) 0.161(18) Uani 1 1 d D U
C42 C 0.6361(17) 0.061(3) 0.634(2) 0.154(16) Uani 1 1 d D U
H42A H 0.6523 0.0244 0.6727 0.232 Uiso 1 1 calc GR .
H42B H 0.6612 0.0923 0.6287 0.232 Uiso 1 1 calc GR .
H42C H 0.6162 0.0154 0.5995 0.232 Uiso 1 1 calc GR .
Br2 Br 0.70177(10) 0.81127(16) 0.44261(12) 0.0655(7) Uani 1 1 d . .
Cu2 Cu 0.78051(11) 0.75894(18) 0.46033(13) 0.0563(7) Uani 1 1 d . .
Br3 Br 0.81510(8) 0.63004(14) 0.43315(10) 0.0536(6) Uani 1 1 d . .
Br4 Br 0.79370(8) 0.89449(14) 0.41367(10) 0.0532(6) Uani 1 1 d . .
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'
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
N1 C1 C2 134.3(15) . .
N1 C1 C6 106.7(12) . .
C2 C1 C6 119.0(14) . .
N1 Cu1 Br1 90.7(3) . .
N1 Cu1 N6 90.9(5) . 2_655
N1 Cu1 N12 87.4(5) . 2_655
N6 Cu1 Br1 118.8(3) 2_655 .
N7 Cu1 Br1 89.9(4) . .
N7 Cu1 N1 178.2(5) . .
N7 Cu1 N6 87.4(5) . 2_655
N7 Cu1 N12 93.3(5) . 2_655
N12 Cu1 Br1 139.0(4) 2_655 .
N12 Cu1 N6 102.2(5) 2_655 2_655
C1 N1 Cu1 125.1(10) . .
N2 N1 C1 112.3(12) . .
N2 N1 Cu1 121.3(10) . .
C1 C2 H2 121.8 . .
C3 C2 C1 116.5(15) . .
C3 C2 H2 121.8 . .
N1 N2 N3 105.4(12) . .
C2 C3 H3 117.4 . .
C2 C3 C4 125.2(17) . .
C4 C3 H3 117.4 . .
N2 N3 C7 117.7(13) . .
C6 N3 N2 112.4(12) . .
C6 N3 C7 129.2(13) . .
C3 C4 H4 120.7 . .
C5 C4 C3 118.5(17) . .
C5 C4 H4 120.7 . .
N5 N4 C14 121.0(13) . .
N5 N4 C15 109.1(14) . .
C15 N4 C14 129.8(14) . .
C4 C5 H5 120.8 . .
C4 C5 C6 118.4(15) . .
C6 C5 H5 120.8 . .
N4 N5 N6 107.3(12) . .
N3 C6 C1 103.0(12) . .
N3 C6 C5 134.5(15) . .
C5 C6 C1 122.4(14) . .
N5 N6 Cu1 119.0(9) . 2_655
C16 N6 Cu1 132.3(11) . 2_655
C16 N6 N5 108.5(12) . .
N3 C7 H7A 109.7 . .
N3 C7 H7B 109.7 . .
N3 C7 C8 109.9(13) . .
H7A C7 H7B 108.2 . .
C8 C7 H7A 109.7 . .
C8 C7 H7B 109.7 . .
N8 N7 Cu1 120.4(11) . .
N8 N7 C21 111.1(13) . .
C21 N7 Cu1 125.6(11) . .
C9 C8 C7 123.6(17) . .
C9 C8 C13 117.1(16) . .
C13 C8 C7 119.4(15) . .
N7 N8 N9 107.0(12) . .
C8 C9 H9 117.5 . .
C10 C9 C8 124.9(18) . .
C10 C9 H9 117.5 . .
N8 N9 C22 110.8(13) . .
N8 N9 C27 119.7(12) . .
C22 N9 C27 127.2(14) . .
C9 C10 H10 120.0 . .
C9 C10 C11 120.1(17) . .
C11 C10 H10 120.0 . .
N11 N10 C34 122.7(13) . .
N11 N10 C35 110.2(12) . .
C35 N10 C34 126.9(13) . .
C10 C11 H11 120.4 . .
C10 C11 C12 119.2(17) . .
C12 C11 H11 120.4 . .
N12 N11 N10 108.3(12) . .
C11 C12 H12 120.0 . .
C11 C12 C13 119.9(16) . .
C13 C12 H12 120.0 . .
N11 N12 Cu1 117.9(9) . 2_655
N11 N12 C36 108.6(12) . .
C36 N12 Cu1 133.5(10) . 2_655
C8 C13 C12 118.7(15) . .
C8 C13 C14 121.5(14) . .
C12 C13 C14 119.8(15) . .
N4 C14 C13 112.7(13) . .
N4 C14 H14A 109.1 . .
N4 C14 H14B 109.1 . .
C13 C14 H14A 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
N4 C15 C20 131.2(17) . .
C16 C15 N4 106.2(14) . .
C16 C15 C20 122.5(17) . .
N6 C16 C15 108.9(14) . .
N6 C16 C17 130.1(16) . .
C15 C16 C17 121.0(15) . .
C16 C17 H17 121.2 . .
C18 C17 C16 117.6(18) . .
C18 C17 H17 121.2 . .
C17 C18 H18 119.0 . .
C17 C18 C19 122(2) . .
C19 C18 H18 119.0 . .
C18 C19 H19 120.1 . .
C20 C19 C18 119.7(18) . .
C20 C19 H19 120.1 . .
C15 C20 H20 121.4 . .
C19 C20 C15 117.2(18) . .
C19 C20 H20 121.4 . .
N7 C21 C26 131.1(16) . .
C22 C21 N7 107.1(14) . .
C22 C21 C26 121.8(16) . .
C21 C22 N9 103.8(15) . .
C21 C22 C23 125.2(17) . .
C23 C22 N9 130.9(18) . .
C22 C23 H23 122.8 . .
C22 C23 C24 114.4(18) . .
C24 C23 H23 122.8 . .
C23 C24 H24 119.5 . .
C23 C24 C25 121.1(17) . .
C25 C24 H24 119.5 . .
C24 C25 H25 118.4 . .
C26 C25 C24 123.3(18) . .
C26 C25 H25 118.4 . .
C21 C26 H26 123.0 . .
C25 C26 C21 114.1(18) . .
C25 C26 H26 123.0 . .
N9 C27 H27A 108.8 . .
N9 C27 H27B 108.8 . .
N9 C27 C28 113.9(13) . .
H27A C27 H27B 107.7 . .
C28 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
C29 C28 C27 121.0(17) . .
C33 C28 C27 119.9(15) . .
C33 C28 C29 119.0(17) . .
C28 C29 C34 120.0(15) . .
C30 C29 C28 119.2(16) . .
C30 C29 C34 120.9(14) . .
C29 C30 H30 120.0 . .
C29 C30 C31 120.1(15) . .
C31 C30 H30 120.0 . .
C30 C31 H31 119.7 . .
C32 C31 C30 120.6(18) . .
C32 C31 H31 119.7 . .
C31 C32 H32 120.2 . .
C31 C32 C33 119.5(19) . .
C33 C32 H32 120.2 . .
C28 C33 H33 119.2 . .
C32 C33 C28 121.5(16) . .
C32 C33 H33 119.2 . .
N10 C34 C29 111.5(13) . .
N10 C34 H34A 109.3 . .
N10 C34 H34B 109.3 . .
C29 C34 H34A 109.3 . .
C29 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
N10 C35 C36 105.6(14) . .
N10 C35 C40 132.5(15) . .
C36 C35 C40 121.8(15) . .
N12 C36 C37 131.8(15) . .
C35 C36 N12 107.3(14) . .
C35 C36 C37 120.9(15) . .
C36 C37 H37 120.8 . .
C38 C37 C36 118.4(17) . .
C38 C37 H37 120.8 . .
C37 C38 H38 120.6 . .
C37 C38 C39 118.7(16) . .
C39 C38 H38 120.6 . .
C38 C39 H39 118.6 . .
C40 C39 C38 122.8(17) . .
C40 C39 H39 118.6 . .
C35 C40 H40 121.4 . .
C39 C40 C35 117.3(17) . .
C39 C40 H40 121.4 . .
N14 C43 C44 174(4) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N13 C41 C42 169(5) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Cu2 Br2 Cu2 93.11(12) . 7_666
Br2 Cu2 Br2 86.90(12) . 7_666
Br3 Cu2 Br2 97.68(12) . 7_666
Br3 Cu2 Br2 140.33(14) . .
Br4 Cu2 Br2 145.22(14) . 7_666
Br4 Cu2 Br2 97.93(12) . .
Br4 Cu2 Br3 100.04(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.414(3) .
C1 N1 1.346(19) .
C1 C2 1.42(2) .
C1 C6 1.43(2) .
Cu1 N1 2.021(13) .
Cu1 N6 2.154(12) 2_655
Cu1 N7 2.019(13) .
Cu1 N12 2.103(12) 2_655
N1 N2 1.282(16) .
C2 H2 0.9500 .
C2 C3 1.36(3) .
N2 N3 1.375(17) .
C3 H3 0.9500 .
C3 C4 1.43(3) .
N3 C6 1.33(2) .
N3 C7 1.499(19) .
C4 H4 0.9500 .
C4 C5 1.37(2) .
N4 N5 1.363(18) .
N4 C14 1.43(2) .
N4 C15 1.38(2) .
C5 H5 0.9500 .
C5 C6 1.40(2) .
N5 N6 1.364(19) .
N6 Cu1 2.154(12) 2_655
N6 C16 1.36(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.50(2) .
N7 N8 1.290(18) .
N7 C21 1.39(2) .
C8 C9 1.37(2) .
C8 C13 1.43(2) .
N8 N9 1.359(18) .
C9 H9 0.9500 .
C9 C10 1.35(2) .
N9 C22 1.40(2) .
N9 C27 1.47(2) .
C10 H10 0.9500 .
C10 C11 1.39(3) .
N10 N11 1.330(18) .
N10 C34 1.460(19) .
N10 C35 1.36(2) .
C11 H11 0.9500 .
C11 C12 1.40(3) .
N11 N12 1.322(18) .
C12 H12 0.9500 .
C12 C13 1.44(2) .
N12 Cu1 2.103(11) 2_655
N12 C36 1.378(18) .
C13 C14 1.53(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.37(2) .
C15 C20 1.41(2) .
C16 C17 1.37(2) .
C17 H17 0.9500 .
C17 C18 1.33(2) .
C18 H18 0.9500 .
C18 C19 1.48(3) .
C19 H19 0.9500 .
C19 C20 1.31(3) .
C20 H20 0.9500 .
C21 C22 1.39(2) .
C21 C26 1.42(2) .
C22 C23 1.39(2) .
C23 H23 0.9500 .
C23 C24 1.40(3) .
C24 H24 0.9500 .
C24 C25 1.45(3) .
C25 H25 0.9500 .
C25 C26 1.40(3) .
C26 H26 0.9500 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.52(2) .
C28 C29 1.41(2) .
C28 C33 1.40(3) .
C29 C30 1.38(2) .
C29 C34 1.54(2) .
C30 H30 0.9500 .
C30 C31 1.42(3) .
C31 H31 0.9500 .
C31 C32 1.36(2) .
C32 H32 0.9500 .
C32 C33 1.38(3) .
C33 H33 0.9500 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.37(2) .
C35 C40 1.42(2) .
C36 C37 1.39(2) .
C37 H37 0.9500 .
C37 C38 1.35(3) .
C38 H38 0.9500 .
C38 C39 1.49(3) .
C39 H39 0.9500 .
C39 C40 1.28(2) .
C40 H40 0.9500 .
N14 C43 1.116(17) .
C43 C44 1.523(18) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
N13 C41 1.112(18) .
C41 C42 1.537(19) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
Br2 Cu2 2.426(4) .
Br2 Cu2 2.440(4) 7_666
Cu2 Br2 2.440(4) 7_666
Cu2 Br3 2.367(3) .
Cu2 Br4 2.351(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 N1 N2 N3 3.3(16) . .
C1 C2 C3 C4 -2(3) . .
Cu1 N1 N2 N3 171.0(9) . .
Cu1 N6 C16 C15 174.1(11) 2_655 .
Cu1 N6 C16 C17 -4(3) 2_655 .
Cu1 N7 N8 N9 166.4(10) . .
Cu1 N7 C21 C22 -162.0(11) . .
Cu1 N7 C21 C26 16(2) . .
Cu1 N12 C36 C35 -179.7(11) 2_655 .
Cu1 N12 C36 C37 2(3) 2_655 .
N1 C1 C2 C3 179.0(16) . .
N1 C1 C6 N3 -0.8(16) . .
N1 C1 C6 C5 -177.8(13) . .
N1 N2 N3 C6 -3.9(16) . .
N1 N2 N3 C7 -175.5(12) . .
C2 C1 N1 Cu1 12(2) . .
C2 C1 N1 N2 179.1(16) . .
C2 C1 C6 N3 178.7(13) . .
C2 C1 C6 C5 2(2) . .
C2 C3 C4 C5 2(3) . .
N2 N3 C6 C1 2.8(17) . .
N2 N3 C6 C5 179.3(16) . .
N2 N3 C7 C8 109.0(15) . .
C3 C4 C5 C6 0(2) . .
N3 C7 C8 C9 110.0(19) . .
N3 C7 C8 C13 -70.9(19) . .
C4 C5 C6 C1 -1(2) . .
C4 C5 C6 N3 -177.2(17) . .
N4 N5 N6 Cu1 -174.1(9) . 2_655
N4 N5 N6 C16 1.3(17) . .
N4 C15 C16 N6 -0.6(18) . .
N4 C15 C16 C17 178.1(15) . .
N4 C15 C20 C19 -177.8(18) . .
N5 N4 C14 C13 -101.9(15) . .
N5 N4 C15 C16 1.4(17) . .
N5 N4 C15 C20 178.1(18) . .
N5 N6 C16 C15 -0.4(18) . .
N5 N6 C16 C17 -179.0(16) . .
C6 C1 N1 Cu1 -168.9(9) . .
C6 C1 N1 N2 -1.6(16) . .
C6 C1 C2 C3 0(2) . .
C6 N3 C7 C8 -61(2) . .
N6 C16 C17 C18 179.1(17) . .
C7 N3 C6 C1 173.3(14) . .
C7 N3 C6 C5 -10(3) . .
C7 C8 C9 C10 -177.3(18) . .
C7 C8 C13 C12 178.4(14) . .
C7 C8 C13 C14 -2(2) . .
N7 N8 N9 C22 -6.3(17) . .
N7 N8 N9 C27 -170.5(13) . .
N7 C21 C22 N9 -2.3(17) . .
N7 C21 C22 C23 179.5(15) . .
N7 C21 C26 C25 -175.8(17) . .
C8 C9 C10 C11 -4(3) . .
C8 C13 C14 N4 -154.8(14) . .
N8 N7 C21 C22 -1.5(18) . .
N8 N7 C21 C26 176.6(17) . .
N8 N9 C22 C21 5.2(18) . .
N8 N9 C22 C23 -176.7(17) . .
N8 N9 C27 C28 105.0(17) . .
C9 C8 C13 C12 -2(2) . .
C9 C8 C13 C14 176.9(15) . .
C9 C10 C11 C12 3(3) . .
N9 C22 C23 C24 178.6(16) . .
N9 C27 C28 C29 -67.9(19) . .
N9 C27 C28 C33 108.8(18) . .
C10 C11 C12 C13 -2(3) . .
N10 N11 N12 Cu1 -180.0(10) . 2_655
N10 N11 N12 C36 0.0(17) . .
N10 C35 C36 N12 -0.6(18) . .
N10 C35 C36 C37 178.3(15) . .
N10 C35 C40 C39 179(2) . .
C11 C12 C13 C8 2(2) . .
C11 C12 C13 C14 -177.5(16) . .
N11 N10 C34 C29 -92.5(17) . .
N11 N10 C35 C36 0.6(18) . .
N11 N10 C35 C40 -177(2) . .
N11 N12 C36 C35 0.4(17) . .
N11 N12 C36 C37 -178.4(17) . .
C12 C13 C14 N4 24.5(19) . .
N12 C36 C37 C38 -178.5(18) . .
C13 C8 C9 C10 4(3) . .
C14 N4 N5 N6 -178.2(13) . .
C14 N4 C15 C16 177.5(16) . .
C14 N4 C15 C20 -6(3) . .
C15 N4 N5 N6 -1.6(16) . .
C15 N4 C14 C13 82(2) . .
C15 C16 C17 C18 1(2) . .
C16 C15 C20 C19 -2(3) . .
C16 C17 C18 C19 -2(3) . .
C17 C18 C19 C20 1(3) . .
C18 C19 C20 C15 0(3) . .
C20 C15 C16 N6 -177.7(16) . .
C20 C15 C16 C17 1(3) . .
C21 N7 N8 N9 4.7(16) . .
C21 C22 C23 C24 -4(3) . .
C22 N9 C27 C28 -56(2) . .
C22 C21 C26 C25 2(2) . .
C22 C23 C24 C25 3(2) . .
C23 C24 C25 C26 0(3) . .
C24 C25 C26 C21 -3(3) . .
C26 C21 C22 N9 179.5(15) . .
C26 C21 C22 C23 1(3) . .
C27 N9 C22 C21 167.9(15) . .
C27 N9 C22 C23 -14(3) . .
C27 C28 C29 C30 -179.0(14) . .
C27 C28 C29 C34 1(2) . .
C27 C28 C33 C32 -178.8(16) . .
C28 C29 C30 C31 -4(2) . .
C28 C29 C34 N10 -152.2(14) . .
C29 C28 C33 C32 -2(3) . .
C29 C30 C31 C32 2(3) . .
C30 C29 C34 N10 28(2) . .
C30 C31 C32 C33 0(3) . .
C31 C32 C33 C28 0(3) . .
C33 C28 C29 C30 4(2) . .
C33 C28 C29 C34 -175.8(15) . .
C34 N10 N11 N12 175.3(14) . .
C34 N10 C35 C36 -174.8(16) . .
C34 N10 C35 C40 8(3) . .
C34 C29 C30 C31 175.8(15) . .
C35 N10 N11 N12 -0.4(18) . .
C35 N10 C34 C29 82(2) . .
C35 C36 C37 C38 3(3) . .
C36 C35 C40 C39 2(3) . .
C36 C37 C38 C39 -1(3) . .
C37 C38 C39 C40 -1(3) . .
C38 C39 C40 C35 0(3) . .
C40 C35 C36 N12 177.2(16) . .
C40 C35 C36 C37 -4(3) . .
