#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:45:52 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564343.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_1564343
loop_
_publ_author_name
'Taniguchi, Yoshimasa'
'Miwa, Mayuka'
'Kitada, Naoki'
_publ_section_title
;
 Crystalline sponge X-ray analysis coupled with supercritical fluid
 chromatography: a novel analytical platform for the rapid separation,
 isolation, and characterization of analytes.
;
_journal_issue                   17
_journal_name_full               'The Analyst'
_journal_page_first              5230
_journal_page_last               5235
_journal_paper_doi               10.1039/d1an00948f
_journal_volume                  146
_journal_year                    2021
_chemical_formula_moiety
;
(C48 H30 Br2 Cu2 N6 O12), 1.786(C12 H10 O), 0.216(C O), 0.216(C H3 O)
;
_chemical_formula_sum            'C69.86 H48.51 Br2 Cu2 N6 O14.22'
_chemical_formula_weight         1486.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-11 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.897(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.9635(7)
_cell_length_b                   7.78000(10)
_cell_length_c                   30.6494(6)
_cell_measurement_reflns_used    20597
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4580
_cell_measurement_theta_min      3.1910
_cell_volume                     6856.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'shelXle (Hubschle et al., 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            56167
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.207
_diffrn_reflns_theta_min         2.887
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             3006
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         19834
_refine_ls_number_restraints     1404
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0631
_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)+(0.0759P)²+34.8898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.1926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18669
_reflns_number_total             19834
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1an00948f1.cif
_cod_data_source_block           5a@2
_cod_depositor_comments
'Adding full bibliography for 1564341--1564354.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564343
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.300
_shelx_estimated_absorpt_t_max   0.671
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73294(3) -0.04610(9) 1.11443(3) 0.0408(2) Uani 1 1 d . . . . .
O1 O 0.6545(2) 0.7994(6) 0.92158(18) 0.0491(15) Uani 1 1 d . . . . .
N1 N 0.72385(17) 0.3711(6) 1.05756(17) 0.0231(10) Uani 1 1 d . . . . .
Cu1 Cu 0.75315(3) 0.25642(11) 1.12268(3) 0.0225(2) Uani 1 1 d . . . . .
C1 C 0.6787(2) 0.5432(8) 0.9692(2) 0.0266(13) Uani 1 1 d . . . . .
Cu2 Cu 0.25672(3) 0.71888(11) 0.61503(3) 0.02150(19) Uani 1 1 d . . . . .
Br2 Br 0.23539(2) 1.02176(8) 0.60309(2) 0.02980(16) Uani 1 1 d . . . . .
O2 O 0.63692(13) 0.5421(5) 0.88404(14) 0.0231(8) Uani 1 1 d . . . . .
N2 N 0.72899(17) 1.1144(6) 0.66698(18) 0.0242(10) Uani 1 1 d . . . . .
C2 C 0.6828(2) 0.3669(8) 0.9703(2) 0.0267(13) Uani 1 1 d . . . . .
H2 H 0.670582 0.302365 0.941038 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7053(2) 0.2850(8) 1.0150(2) 0.0252(12) Uani 1 1 d . . . . .
H3 H 0.707659 0.163193 1.015565 0.030 Uiso 1 1 calc R U . . .
N3 N 0.32545(16) 0.7112(6) 0.66138(17) 0.0218(10) Uani 1 1 d . . . . .
O3 O 0.64087(14) 0.8700(5) 0.75197(15) 0.0253(9) Uani 1 1 d . . . . .
C4 C 0.7198(3) 0.5432(8) 1.0554(2) 0.0376(17) Uani 1 1 d . . . . .
H4 H 0.733254 0.606349 1.084888 0.045 Uiso 1 1 calc R U . . .
O4 O 0.67721(19) 0.6353(6) 0.7428(2) 0.0421(12) Uani 1 1 d . . . . .
N4 N 0.23354(17) 0.6047(6) 0.54912(17) 0.0234(10) Uani 1 1 d . . . . .
O5 O 0.49662(13) 0.6796(6) 0.74301(15) 0.0280(9) Uani 1 1 d . . . . .
N5 N 0.22371(17) -0.0969(6) 0.15130(18) 0.0240(10) Uani 1 1 d . . . . .
C5 C 0.6972(3) 0.6326(9) 1.0126(2) 0.0386(17) Uani 1 1 d . . . . .
H5 H 0.694341 0.754132 1.012831 0.046 Uiso 1 1 calc R U . . .
O6 O 0.48320(15) 0.8323(7) 0.79793(18) 0.0409(12) Uani 1 1 d . . . . .
N6 N -0.17727(15) 0.2659(6) 0.16612(17) 0.0215(10) Uani 1 1 d . . . . .
C6 C 0.6560(2) 0.6456(9) 0.9235(2) 0.0296(14) Uani 1 1 d . . . . .
C7 C 0.61483(19) 0.6259(8) 0.8391(2) 0.0234(12) Uani 1 1 d . . . . .
O7 O 0.17362(18) 0.1761(6) 0.41343(16) 0.0393(12) Uani 1 1 d . . . . .
C8 C 0.64124(19) 0.7035(7) 0.8189(2) 0.0210(11) Uani 1 1 d . . . . .
H8 H 0.674225 0.706891 0.835538 0.025 Uiso 1 1 calc R U . . .
O8 O 0.13779(13) 0.4238(6) 0.37848(14) 0.0237(9) Uani 1 1 d . . . . .
C9 C 0.61728(19) 0.7761(8) 0.7732(2) 0.0228(12) Uani 1 1 d . . . . .
O9 O 0.13623(14) 0.1117(5) 0.24158(15) 0.0240(9) Uani 1 1 d . . . . .
C10 C 0.5693(2) 0.7714(8) 0.7480(2) 0.0239(12) Uani 1 1 d . . . . .
H10 H 0.553540 0.821095 0.716709 0.029 Uiso 1 1 calc R U . . .
O10 O 0.1570(2) 0.3599(7) 0.2193(2) 0.0440(13) Uani 1 1 d . . . . .
C11 C 0.54517(19) 0.6917(8) 0.7703(2) 0.0250(12) Uani 1 1 d . . . . .
O11 O -0.00560(13) 0.2984(6) 0.24084(14) 0.0280(10) Uani 1 1 d . . . . .
C12 C 0.5665(2) 0.6188(8) 0.8162(2) 0.0260(12) Uani 1 1 d . . . . .
H12 H 0.549116 0.566981 0.831160 0.031 Uiso 1 1 calc R U . . .
O12 O -0.01691(16) 0.1429(8) 0.29660(19) 0.0505(15) Uani 1 1 d . . . . .
C13 C 0.6696(2) 0.7851(9) 0.7374(2) 0.0283(13) Uani 1 1 d . . . . .
C14 C 0.6896(2) 0.9048(8) 0.7133(2) 0.0255(12) Uani 1 1 d . . . . .
C16 C 0.7419(2) 0.9524(8) 0.6782(2) 0.0263(13) Uani 1 1 d . . . . .
H16 H 0.765687 0.909107 0.670600 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7230(2) 0.8415(8) 0.7002(2) 0.0258(12) Uani 1 1 d . . . . .
H15 H 0.732679 0.724900 0.706171 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6764(2) 1.0760(9) 0.7032(3) 0.0329(14) Uani 1 1 d . . . . .
H18 H 0.653782 1.123562 0.711958 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6967(2) 1.1769(9) 0.6802(3) 0.0325(14) Uani 1 1 d . . . . .
H17 H 0.687561 1.293822 0.673466 0.039 Uiso 1 1 calc R U . . .
C19 C 0.46895(19) 0.7565(8) 0.7606(2) 0.0263(13) Uani 1 1 d . . . . .
C20 C 0.41940(19) 0.7322(8) 0.7262(2) 0.0227(12) Uani 1 1 d . . . . .
C21 C 0.40514(19) 0.6379(7) 0.6833(2) 0.0232(11) Uani 1 1 d . . . . .
H21 H 0.427209 0.580357 0.675531 0.028 Uiso 1 1 calc R U . . .
C22 C 0.35772(19) 0.6301(7) 0.6522(2) 0.0228(12) Uani 1 1 d . . . . .
H22 H 0.347904 0.564422 0.623277 0.027 Uiso 1 1 calc R U . . .
C23 C 0.33940(19) 0.8021(7) 0.7022(2) 0.0216(11) Uani 1 1 d . . . . .
H23 H 0.316510 0.861360 0.708268 0.026 Uiso 1 1 calc R U . . .
C24 C 0.38557(19) 0.8153(8) 0.7363(2) 0.0236(12) Uani 1 1 d . . . . .
H24 H 0.393964 0.878309 0.765489 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1899(2) 0.4298(8) 0.4613(2) 0.0250(13) Uani 1 1 d . . . . .
C26 C 0.1838(2) 0.6053(8) 0.4637(2) 0.0266(13) Uani 1 1 d . . . . .
H26 H 0.164924 0.668415 0.435385 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2057(2) 0.6868(8) 0.5080(2) 0.0258(13) Uani 1 1 d . . . . .
H27 H 0.200815 0.806668 0.509506 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2402(2) 0.4363(8) 0.5463(2) 0.0300(14) Uani 1 1 d . . . . .
H28 H 0.260607 0.377549 0.574852 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2189(2) 0.3433(9) 0.5036(2) 0.0331(15) Uani 1 1 d . . . . .
H29 H 0.223968 0.223136 0.503148 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1673(2) 0.3271(8) 0.4163(2) 0.0268(13) Uani 1 1 d . . . . .
C31 C 0.11446(19) 0.3437(8) 0.3335(2) 0.0217(11) Uani 1 1 d . . . . .
C32 C 0.13908(19) 0.2695(8) 0.3105(2) 0.0209(11) Uani 1 1 d . . . . .
H32 H 0.172103 0.266303 0.325500 0.025 Uiso 1 1 calc R U . . .
C33 C 0.11334(19) 0.2003(8) 0.2648(2) 0.0218(12) Uani 1 1 d . . . . .
C34 C 0.06512(19) 0.2063(8) 0.2415(2) 0.0226(12) Uani 1 1 d . . . . .
H34 H 0.048169 0.159486 0.209934 0.027 Uiso 1 1 calc R U . . .
C35 C 0.04301(18) 0.2831(8) 0.2661(2) 0.0239(12) Uani 1 1 d . . . . .
C36 C 0.06626(19) 0.3522(8) 0.3125(2) 0.0234(12) Uani 1 1 d . . . . .
H36 H 0.050003 0.402298 0.328921 0.028 Uiso 1 1 calc R U . . .
C37 C 0.1568(2) 0.2067(8) 0.2194(2) 0.0266(13) Uani 1 1 d . . . . .
C38 C 0.1788(2) 0.0949(8) 0.1956(2) 0.0248(12) Uani 1 1 d . . . . .
C39 C 0.2051(3) 0.1751(9) 0.1755(3) 0.0345(15) Uani 1 1 d . . . . .
H39 H 0.208110 0.296693 0.176553 0.041 Uiso 1 1 calc R U . . .
C40 C 0.2266(2) 0.0775(9) 0.1542(3) 0.0342(15) Uani 1 1 d . . . . .
H40 H 0.244565 0.134466 0.140698 0.041 Uiso 1 1 calc R U . . .
C41 C 0.1983(2) -0.1732(9) 0.1711(2) 0.0316(14) Uani 1 1 d . . . . .
H41 H 0.195780 -0.294940 0.169814 0.038 Uiso 1 1 calc R U . . .
C42 C 0.1755(2) -0.0815(9) 0.1935(2) 0.0285(13) Uani 1 1 d . . . . .
H42 H 0.157971 -0.140142 0.207087 0.034 Uiso 1 1 calc R U . . .
C43 C -0.0320(2) 0.2222(8) 0.2595(2) 0.0264(13) Uani 1 1 d . . . . .
C44 C -0.08260(19) 0.2455(8) 0.2269(2) 0.0219(11) Uani 1 1 d . . . . .
C45 C -0.0984(2) 0.3381(8) 0.1839(2) 0.0241(12) Uani 1 1 d . . . . .
H45 H -0.077288 0.395785 0.174698 0.029 Uiso 1 1 calc R U . . .
C46 C -0.1463(2) 0.3439(8) 0.1547(2) 0.0239(12) Uani 1 1 d . . . . .
H46 H -0.157288 0.406543 0.125114 0.029 Uiso 1 1 calc R U . . .
C48 C -0.11467(19) 0.1650(8) 0.2394(2) 0.0241(12) Uani 1 1 d . . . . .
H48 H -0.104701 0.102852 0.268936 0.029 Uiso 1 1 calc R U . . .
C47 C -0.1610(2) 0.1773(8) 0.2082(2) 0.0241(12) Uani 1 1 d . . . . .
H47 H -0.182732 0.120593 0.216640 0.029 Uiso 1 1 calc R U . . .
C101 C 0.0470(4) 0.4642(15) 0.4500(4) 0.058(3) Uani 0.763(4) 1 d D U P A 1
C102 C 0.0699(4) 0.5508(17) 0.4916(4) 0.065(3) Uani 0.763(4) 1 d D U P A 1
H102 H 0.057740 0.659966 0.493978 0.077 Uiso 0.763(4) 1 calc R U P A 1
C103 C 0.1102(4) 0.4959(18) 0.5319(5) 0.064(4) Uani 0.763(4) 1 d D U P A 1
H103 H 0.125752 0.567116 0.559555 0.076 Uiso 0.763(4) 1 calc R U P A 1
C104 C 0.1261(4) 0.3303(18) 0.5291(4) 0.064(4) Uani 0.763(4) 1 d D U P A 1
H104 H 0.153311 0.288121 0.555449 0.077 Uiso 0.763(4) 1 calc R U P A 1
C105 C 0.1027(3) 0.2247(16) 0.4882(4) 0.058(3) Uani 0.763(4) 1 d D U P A 1
C106 C 0.0632(3) 0.2983(15) 0.4487(4) 0.054(3) Uani 0.763(4) 1 d D U P A 1
C107 C 0.0393(3) 0.1830(16) 0.4077(4) 0.055(3) Uani 0.763(4) 1 d D U P A 1
H107 H 0.012682 0.223743 0.380348 0.066 Uiso 0.763(4) 1 calc R U P A 1
C108 C 0.0549(5) 0.009(3) 0.4074(5) 0.061(4) Uani 0.763(4) 1 d D U P A 1
H108 H 0.038425 -0.065231 0.380651 0.073 Uiso 0.763(4) 1 calc R U P A 1
C109 C 0.0941(4) -0.0474(16) 0.4466(5) 0.058(4) Uani 0.763(4) 1 d D U P A 1
H109 H 0.105073 -0.160565 0.446271 0.070 Uiso 0.763(4) 1 calc R U P A 1
C110 C 0.1171(4) 0.0517(16) 0.4851(5) 0.057(3) Uani 0.763(4) 1 d D U P A 1
H110 H 0.143875 0.006846 0.511341 0.069 Uiso 0.763(4) 1 calc R U P A 1
C111 C 0.0079(4) 0.539(2) 0.4086(5) 0.072(4) Uani 0.763(4) 1 d D U P A 1
C112 C -0.0276(7) 0.652(3) 0.4170(7) 0.143(10) Uani 0.763(4) 1 d D U P A 1
H11A H -0.020450 0.650821 0.451575 0.214 Uiso 0.763(4) 1 calc R U P A 1
H11B H -0.025929 0.770311 0.406890 0.214 Uiso 0.763(4) 1 calc R U P A 1
H11C H -0.059040 0.606822 0.398069 0.214 Uiso 0.763(4) 1 calc R U P A 1
O113 O 0.0035(3) 0.5279(12) 0.3670(3) 0.062(2) Uani 0.763(4) 1 d D U P A 1
C201 C 0.4577(7) 0.475(3) 0.9112(8) 0.093(4) Uani 0.372(7) 1 d D U P B 1
C202 C 0.4384(8) 0.574(4) 0.9329(10) 0.097(5) Uani 0.372(7) 1 d D U P B 1
H202 H 0.453849 0.676381 0.948448 0.117 Uiso 0.372(7) 1 calc R U P B 1
C203 C 0.3945(9) 0.531(4) 0.9338(11) 0.091(5) Uani 0.372(7) 1 d D U P B 1
H203 H 0.378646 0.611848 0.944325 0.109 Uiso 0.372(7) 1 calc R U P B 1
C204 C 0.3766(9) 0.368(4) 0.9188(10) 0.087(5) Uani 0.372(7) 1 d D U P B 1
H204 H 0.348971 0.334020 0.920844 0.105 Uiso 0.372(7) 1 calc R U P B 1
C205 C 0.3986(8) 0.252(3) 0.9005(11) 0.088(4) Uani 0.372(7) 1 d D U P B 1
C206 C 0.4407(8) 0.312(3) 0.9019(10) 0.091(4) Uani 0.372(7) 1 d D U P B 1
C207 C 0.4697(9) 0.189(4) 0.8906(11) 0.092(4) Uani 0.372(7) 1 d D U P B 1
H207 H 0.500675 0.213835 0.895937 0.110 Uiso 0.372(7) 1 calc R U P B 1
C208 C 0.4469(9) 0.025(4) 0.8703(11) 0.088(5) Uani 0.372(7) 1 d D U P B 1
H208 H 0.462162 -0.054440 0.858546 0.105 Uiso 0.372(7) 1 calc R U P B 1
C209 C 0.4054(10) -0.018(4) 0.8679(13) 0.091(5) Uani 0.372(7) 1 d D U P B 1
H209 H 0.390148 -0.118388 0.850897 0.109 Uiso 0.372(7) 1 calc R U P B 1
C210 C 0.3859(10) 0.076(4) 0.8883(11) 0.088(5) Uani 0.372(7) 1 d D U P B 1
H210 H 0.362365 0.027525 0.895332 0.105 Uiso 0.372(7) 1 calc R U P B 1
C211 C 0.4926(8) 0.528(4) 0.8955(9) 0.087(5) Uani 0.372(7) 1 d D U P B 1
C212 C 0.5386(10) 0.599(5) 0.9338(11) 0.116(7) Uani 0.372(7) 1 d D U P B 1
H21A H 0.533813 0.646190 0.960886 0.174 Uiso 0.372(7) 1 calc R U P B 1
H21B H 0.561624 0.506003 0.945638 0.174 Uiso 0.372(7) 1 calc R U P B 1
H21C H 0.549812 0.689422 0.919382 0.174 Uiso 0.372(7) 1 calc R U P B 1
O213 O 0.4934(8) 0.463(4) 0.8591(8) 0.089(6) Uani 0.372(7) 1 d D U P B 1
C301 C -0.0622(7) 0.027(5) 0.4912(8) 0.053(4) Uani 0.237(4) 1 d D U P A -1
C302 C -0.0995(9) 0.010(6) 0.5013(10) 0.054(4) Uani 0.237(4) 1 d D U P A -1
H302 H -0.130028 0.010863 0.475596 0.065 Uiso 0.237(4) 1 calc R U P A -1
C303 C -0.0932(11) -0.010(8) 0.5504(12) 0.054(5) Uani 0.237(4) 1 d D U P A -1
H303 H -0.119220 -0.012215 0.557640 0.065 Uiso 0.237(4) 1 calc R U P A -1
C304 C -0.0484(11) -0.026(10) 0.5872(13) 0.053(5) Uani 0.237(4) 1 d D U P A -1
H304 H -0.043995 -0.062230 0.618470 0.064 Uiso 0.237(4) 1 calc R U P A -1
C305 C -0.0093(8) 0.011(5) 0.5790(8) 0.053(4) Uani 0.237(4) 1 d D U P A -1
C306 C -0.0191(7) 0.014(5) 0.5284(7) 0.053(4) Uani 0.237(4) 1 d D U P A -1
C307 C 0.0220(8) -0.003(5) 0.5191(9) 0.045(4) Uani 0.237(4) 1 d D U P A -1
H307 H 0.018993 -0.018483 0.487157 0.054 Uiso 0.237(4) 1 calc R U P A -1
C308 C 0.0674(10) 0.004(6) 0.5603(10) 0.053(5) Uani 0.237(4) 1 d D U P A -1
H308 H 0.094099 0.021215 0.554698 0.064 Uiso 0.237(4) 1 calc R U P A -1
C309 C 0.0730(9) -0.012(5) 0.6063(9) 0.053(5) Uani 0.237(4) 1 d D U P A -1
H309 H 0.103002 -0.035075 0.631501 0.063 Uiso 0.237(4) 1 calc R U P A -1
C310 C 0.0377(8) 0.004(5) 0.6165(9) 0.054(4) Uani 0.237(4) 1 d D U P A -1
H310 H 0.043017 0.011799 0.649514 0.065 Uiso 0.237(4) 1 calc R U P A -1
C311 C -0.0698(11) 0.055(5) 0.4417(8) 0.054(5) Uani 0.237(4) 1 d D U P A -1
C312 C -0.1100(10) -0.035(5) 0.4007(10) 0.055(6) Uani 0.237(4) 1 d D U P A -1
H31A H -0.124421 -0.116892 0.414363 0.082 Uiso 0.237(4) 1 calc R U P A -1
H31B H -0.133082 0.050277 0.381098 0.082 Uiso 0.237(4) 1 calc R U P A -1
H31C H -0.098374 -0.096733 0.380367 0.082 Uiso 0.237(4) 1 calc R U P A -1
O313 O -0.0482(8) 0.161(3) 0.4306(9) 0.061(5) Uani 0.237(4) 1 d D U P A -1
C401 C 0.4584(8) 0.833(3) 1.0889(8) 0.142(6) Uani 0.414(6) 1 d D U P C 2
C402 C 0.4488(10) 0.993(4) 1.0873(10) 0.141(6) Uani 0.414(6) 1 d D U P C 2
H402 H 0.463611 1.061923 1.115510 0.169 Uiso 0.414(6) 1 calc R U P C 2
C403 C 0.4154(11) 1.068(4) 1.0427(10) 0.142(6) Uani 0.414(6) 1 d D U P C 2
H403 H 0.406884 1.185542 1.041896 0.170 Uiso 0.414(6) 1 calc R U P C 2
C404 C 0.3958(11) 0.970(4) 1.0015(10) 0.140(6) Uani 0.414(6) 1 d D U P C 2
H404 H 0.374629 1.022410 0.972020 0.168 Uiso 0.414(6) 1 calc R U P C 2
C405 C 0.4064(11) 0.797(4) 1.0017(9) 0.141(6) Uani 0.414(6) 1 d D U P C 2
C406 C 0.4382(10) 0.741(4) 1.0478(8) 0.141(6) Uani 0.414(6) 1 d D U P C 2
C407 C 0.4615(11) 0.571(4) 1.0583(10) 0.141(6) Uani 0.414(6) 1 d D U P C 2
H407 H 0.486268 0.540001 1.088538 0.169 Uiso 0.414(6) 1 calc R U P C 2
C408 C 0.4416(12) 0.458(4) 1.0162(11) 0.143(6) Uani 0.414(6) 1 d D U P C 2
H408 H 0.449114 0.338769 1.019827 0.172 Uiso 0.414(6) 1 calc R U P C 2
C409 C 0.4125(12) 0.520(5) 0.9721(10) 0.141(6) Uani 0.414(6) 1 d D U P C 2
H409 H 0.405974 0.450203 0.944482 0.169 Uiso 0.414(6) 1 calc R U P C 2
C410 C 0.3930(11) 0.670(5) 0.9652(10) 0.141(6) Uani 0.414(6) 1 d D U P C 2
H410 H 0.368695 0.695066 0.934144 0.169 Uiso 0.414(6) 1 calc R U P C 2
C411 C 0.4973(9) 0.743(4) 1.1251(8) 0.147(6) Uani 0.414(6) 1 d D U P C 2
C412 C 0.5424(12) 0.845(6) 1.1355(15) 0.162(8) Uani 0.414(6) 1 d D U P C 2
H41A H 0.534303 0.960834 1.121955 0.242 Uiso 0.414(6) 1 calc R U P C 2
H41B H 0.561478 0.852093 1.170588 0.242 Uiso 0.414(6) 1 calc R U P C 2
H41C H 0.559799 0.785442 1.120451 0.242 Uiso 0.414(6) 1 calc R U P C 2
O413 O 0.4923(10) 0.592(4) 1.1362(9) 0.131(7) Uani 0.414(6) 1 d D U P C 2
O601 O 0.448(2) 1.023(7) 1.0078(15) 0.16(2) Uani 0.216(7) 1 d D U P D 3
C602 C 0.458(4) 1.147(11) 1.045(3) 0.18(4) Uani 0.216(7) 1 d D U P D 3
O801 O 0.3793(12) 0.168(5) 0.8783(13) 0.076(9) Uani 0.216(7) 1 d D U P D 3
C802 C 0.4090(15) 0.051(5) 0.8717(19) 0.058(10) Uani 0.216(7) 1 d D U P D 3
H80A H 0.440725 0.068217 0.896848 0.087 Uiso 0.216(7) 1 calc R U P D 3
H80B H 0.408166 0.068210 0.839670 0.087 Uiso 0.216(7) 1 calc R U P D 3
H80C H 0.398893 -0.066601 0.873913 0.087 Uiso 0.216(7) 1 calc R U P D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
_geom_angle_publ_flag
C4 N1 C3 117.0(5) . . ?
C4 N1 Cu1 119.0(4) . . ?
C3 N1 Cu1 123.9(4) . . ?
N1 Cu1 N6 122.5(2) . 1_656 ?
N1 Cu1 N2 106.8(2) . 4_576 ?
N6 Cu1 N2 99.5(2) 1_656 4_576 ?
N1 Cu1 Br1 109.92(15) . . ?
N6 Cu1 Br1 105.58(15) 1_656 . ?
N2 Cu1 Br1 112.18(15) 4_576 . ?
C2 C1 C5 118.8(6) . . ?
C2 C1 C6 123.7(6) . . ?
C5 C1 C6 117.5(6) . . ?
N4 Cu2 N3 119.8(2) . . ?
N4 Cu2 N5 106.5(2) . 4_566 ?
N3 Cu2 N5 105.1(2) . 4_566 ?
N4 Cu2 Br2 108.51(15) . . ?
N3 Cu2 Br2 106.25(14) . . ?
N5 Cu2 Br2 110.47(14) 4_566 . ?
C6 O2 C7 115.9(5) . . ?
C16 N2 C17 117.1(5) . . ?
C16 N2 Cu1 117.7(4) . 4_575 ?
C17 N2 Cu1 124.6(4) . 4_575 ?
C1 C2 C3 118.8(6) . . ?
N1 C3 C2 122.9(6) . . ?
C23 N3 C22 118.3(5) . . ?
C23 N3 Cu2 117.2(4) . . ?
C22 N3 Cu2 124.3(4) . . ?
C13 O3 C9 118.6(5) . . ?
N1 C4 C5 123.2(6) . . ?
C28 N4 C27 117.6(5) . . ?
C28 N4 Cu2 119.7(4) . . ?
C27 N4 Cu2 122.0(4) . . ?
C19 O5 C11 118.2(5) . . ?
C41 N5 C40 116.6(5) . . ?
C41 N5 Cu2 126.2(4) . 4_565 ?
C40 N5 Cu2 117.1(4) . 4_565 ?
C4 C5 C1 119.2(6) . . ?
C46 N6 C47 117.6(5) . . ?
C46 N6 Cu1 124.7(4) . 1_454 ?
C47 N6 Cu1 117.5(4) . 1_454 ?
O1 C6 O2 123.9(6) . . ?
O1 C6 C1 124.7(6) . . ?
O2 C6 C1 111.4(5) . . ?
C8 C7 C12 123.6(5) . . ?
C8 C7 O2 119.8(5) . . ?
C12 C7 O2 116.6(5) . . ?
C7 C8 C9 116.9(5) . . ?
C30 O8 C31 117.9(5) . . ?
C10 C9 C8 122.6(5) . . ?
C10 C9 O3 116.5(5) . . ?
C8 C9 O3 120.7(5) . . ?
C37 O9 C33 117.4(5) . . ?
C11 C10 C9 117.3(5) . . ?
C10 C11 C12 123.5(5) . . ?
C10 C11 O5 116.3(5) . . ?
C12 C11 O5 120.1(5) . . ?
C43 O11 C35 118.4(5) . . ?
C11 C12 C7 116.1(6) . . ?
O4 C13 O3 124.0(6) . . ?
O4 C13 C14 125.1(6) . . ?
O3 C13 C14 110.9(5) . . ?
C15 C14 C18 118.3(6) . . ?
C15 C14 C13 118.2(6) . . ?
C18 C14 C13 123.5(6) . . ?
N2 C16 C15 124.6(6) . . ?
C14 C15 C16 118.3(6) . . ?
C14 C18 C17 119.3(6) . . ?
N2 C17 C18 122.3(6) . . ?
O6 C19 O5 124.0(5) . . ?
O6 C19 C20 126.2(6) . . ?
O5 C19 C20 109.8(5) . . ?
C21 C20 C24 118.9(5) . . ?
C21 C20 C19 123.0(5) . . ?
C24 C20 C19 118.0(5) . . ?
C20 C21 C22 118.5(5) . . ?
N3 C22 C21 122.8(5) . . ?
N3 C23 C24 123.7(5) . . ?
C23 C24 C20 117.7(5) . . ?
C26 C25 C29 118.6(6) . . ?
C26 C25 C30 123.9(6) . . ?
C29 C25 C30 117.5(6) . . ?
C27 C26 C25 118.8(6) . . ?
N4 C27 C26 123.2(6) . . ?
N4 C28 C29 123.2(6) . . ?
C28 C29 C25 118.6(6) . . ?
O7 C30 O8 123.7(6) . . ?
O7 C30 C25 124.5(6) . . ?
O8 C30 C25 111.8(5) . . ?
C36 C31 C32 123.0(5) . . ?
C36 C31 O8 116.3(5) . . ?
C32 C31 O8 120.6(5) . . ?
C33 C32 C31 117.1(5) . . ?
C32 C33 C34 122.9(5) . . ?
C32 C33 O9 119.5(5) . . ?
C34 C33 O9 117.5(5) . . ?
C35 C34 C33 116.9(5) . . ?
C34 C35 C36 123.7(5) . . ?
C34 C35 O11 116.3(5) . . ?
C36 C35 O11 119.9(5) . . ?
C31 C36 C35 116.4(5) . . ?
O10 C37 O9 123.8(6) . . ?
O10 C37 C38 124.9(6) . . ?
O9 C37 C38 111.3(5) . . ?
C42 C38 C39 118.4(6) . . ?
C42 C38 C37 124.1(6) . . ?
C39 C38 C37 117.5(6) . . ?
C40 C39 C38 119.4(6) . . ?
N5 C40 C39 123.4(6) . . ?
N5 C41 C42 122.9(6) . . ?
C38 C42 C41 119.2(6) . . ?
O12 C43 O11 124.3(5) . . ?
O12 C43 C44 124.6(6) . . ?
O11 C43 C44 111.1(5) . . ?
C45 C44 C48 119.3(5) . . ?
C45 C44 C43 122.4(5) . . ?
C48 C44 C43 118.3(5) . . ?
C44 C45 C46 117.9(5) . . ?
N6 C46 C45 123.2(5) . . ?
C47 C48 C44 118.5(6) . . ?
N6 C47 C48 123.4(6) . . ?
C102 C101 C106 115.8(11) . . ?
C102 C101 C111 122.1(12) . . ?
C106 C101 C111 122.1(11) . . ?
C101 C102 C103 126.4(13) . . ?
C104 C103 C102 116.2(13) . . ?
C103 C104 C105 121.6(11) . . ?
C104 C105 C106 116.6(11) . . ?
C104 C105 C110 122.9(10) . . ?
C106 C105 C110 120.5(11) . . ?
C101 C106 C105 123.2(11) . . ?
C101 C106 C107 122.0(9) . . ?
C105 C106 C107 114.8(10) . . ?
C108 C107 C106 121.9(10) . . ?
C109 C108 C107 118.5(14) . . ?
C110 C109 C108 122.1(13) . . ?
C109 C110 C105 122.2(11) . . ?
O113 C111 C101 123.1(10) . . ?
O113 C111 C112 117.2(11) . . ?
C101 C111 C112 119.5(12) . . ?
C202 C201 C206 114(2) . . ?
C202 C201 C211 126.5(17) . . ?
C206 C201 C211 119.1(15) . . ?
C201 C202 C203 123(2) . . ?
C204 C203 C202 118(2) . . ?
C203 C204 C205 121(2) . . ?
C204 C205 C206 114(2) . . ?
C204 C205 C210 126(2) . . ?
C206 C205 C210 119(2) . . ?
C201 C206 C205 127(2) . . ?
C201 C206 C207 114.9(18) . . ?
C205 C206 C207 117.7(18) . . ?
C208 C207 C206 114.7(19) . . ?
C209 C208 C207 122(2) . . ?
C210 C209 C208 121(3) . . ?
C209 C210 C205 122(2) . . ?
O213 C211 C201 121(2) . . ?
O213 C211 C212 117(2) . . ?
C201 C211 C212 118(2) . . ?
C306 C301 C302 117.9(19) . . ?
C306 C301 C311 122.7(19) . . ?
C302 C301 C311 119.4(18) . . ?
C301 C302 C303 121(2) . . ?
C304 C303 C302 119(3) . . ?
C303 C304 C305 121(3) . . ?
C304 C305 C306 114(2) . . ?
C304 C305 C310 123(2) . . ?
C306 C305 C310 121.4(19) . . ?
C301 C306 C305 124.8(19) . . ?
C301 C306 C307 120.6(19) . . ?
C305 C306 C307 114.5(17) . . ?
C308 C307 C306 118(2) . . ?
C309 C308 C307 122(2) . . ?
C310 C309 C308 121(2) . . ?
C309 C310 C305 121(2) . . ?
O313 C311 C301 123(2) . . ?
O313 C311 C312 117(2) . . ?
C301 C311 C312 119(2) . . ?
C402 C401 C406 118(2) . . ?
C402 C401 C411 128.0(18) . . ?
C406 C401 C411 111.4(15) . . ?
C401 C402 C403 120(2) . . ?
C404 C403 C402 120(3) . . ?
C403 C404 C405 121(2) . . ?
C404 C405 C406 112(2) . . ?
C404 C405 C410 133(2) . . ?
C406 C405 C410 114(2) . . ?
C401 C406 C405 128(2) . . ?
C401 C406 C407 106.3(18) . . ?
C405 C406 C407 125(2) . . ?
C408 C407 C406 111(2) . . ?
C409 C408 C407 121(3) . . ?
C410 C409 C408 124(3) . . ?
C409 C410 C405 123(3) . . ?
O413 C411 C401 120(2) . . ?
O413 C411 C412 130(3) . . ?
C401 C411 C412 109(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.4244(11) . ?
O1 C6 1.198(8) . ?
N1 C4 1.344(8) . ?
N1 C3 1.352(8) . ?
N1 Cu1 2.006(5) . ?
Cu1 N6 2.034(5) 1_656 ?
Cu1 N2 2.089(5) 4_576 ?
C1 C2 1.377(9) . ?
C1 C5 1.383(9) . ?
C1 C6 1.496(9) . ?
Cu2 N4 2.028(5) . ?
Cu2 N3 2.030(5) . ?
Cu2 N5 2.067(5) 4_566 ?
Cu2 Br2 2.4359(10) . ?
O2 C6 1.355(8) . ?
O2 C7 1.405(7) . ?
N2 C16 1.324(8) . ?
N2 C17 1.352(8) . ?
C2 C3 1.393(8) . ?
N3 C23 1.332(8) . ?
N3 C22 1.339(8) . ?
O3 C13 1.356(7) . ?
O3 C9 1.398(7) . ?
C4 C5 1.380(9) . ?
O4 C13 1.188(8) . ?
N4 C28 1.337(8) . ?
N4 C27 1.345(7) . ?
O5 C19 1.360(7) . ?
O5 C11 1.408(7) . ?
N5 C41 1.346(8) . ?
N5 C40 1.360(8) . ?
O6 C19 1.187(8) . ?
N6 C46 1.334(8) . ?
N6 C47 1.350(8) . ?
C7 C8 1.384(8) . ?
C7 C12 1.391(8) . ?
O7 C30 1.202(8) . ?
C8 C9 1.390(8) . ?
O8 C30 1.357(7) . ?
O8 C31 1.395(7) . ?
C9 C10 1.385(8) . ?
O9 C37 1.351(7) . ?
O9 C33 1.405(7) . ?
C10 C11 1.380(9) . ?
O10 C37 1.192(8) . ?
C11 C12 1.388(9) . ?
O11 C43 1.346(7) . ?
O11 C35 1.406(6) . ?
O12 C43 1.195(8) . ?
C13 C14 1.495(9) . ?
C14 C15 1.383(9) . ?
C14 C18 1.390(9) . ?
C16 C15 1.386(9) . ?
C18 C17 1.391(9) . ?
C19 C20 1.483(8) . ?
C20 C21 1.395(8) . ?
C20 C24 1.406(8) . ?
C21 C22 1.396(8) . ?
C23 C24 1.391(8) . ?
C25 C26 1.385(9) . ?
C25 C29 1.393(9) . ?
C25 C30 1.482(8) . ?
C26 C27 1.379(8) . ?
C28 C29 1.386(9) . ?
C31 C36 1.388(8) . ?
C31 C32 1.390(8) . ?
C32 C33 1.387(8) . ?
C33 C34 1.388(8) . ?
C34 C35 1.376(8) . ?
C35 C36 1.393(8) . ?
C37 C38 1.496(9) . ?
C38 C42 1.376(9) . ?
C38 C39 1.388(9) . ?
C39 C40 1.367(9) . ?
C41 C42 1.394(9) . ?
C43 C44 1.494(8) . ?
C44 C45 1.389(8) . ?
C44 C48 1.390(8) . ?
C45 C46 1.395(8) . ?
C48 C47 1.370(8) . ?
C101 C102 1.340(14) . ?
C101 C106 1.399(13) . ?
C101 C111 1.458(15) . ?
C102 C103 1.408(15) . ?
C103 C104 1.401(18) . ?
C104 C105 1.410(17) . ?
C105 C106 1.431(13) . ?
C105 C110 1.439(16) . ?
C106 C107 1.461(16) . ?
C107 C108 1.45(2) . ?
C108 C109 1.376(16) . ?
C109 C110 1.328(17) . ?
C111 O113 1.221(13) . ?
C111 C112 1.547(18) . ?
C201 C202 1.332(18) . ?
C201 C206 1.360(18) . ?
C201 C211 1.45(2) . ?
C202 C203 1.45(2) . ?
C203 C204 1.39(2) . ?
C204 C205 1.40(2) . ?
C205 C206 1.41(2) . ?
C205 C210 1.42(2) . ?
C206 C207 1.48(2) . ?
C207 C208 1.47(3) . ?
C208 C209 1.34(2) . ?
C209 C210 1.28(2) . ?
C211 O213 1.23(2) . ?
C211 C212 1.53(2) . ?
C301 C306 1.354(18) . ?
C301 C302 1.364(19) . ?
C301 C311 1.44(2) . ?
C302 C303 1.44(2) . ?
C303 C304 1.39(3) . ?
C304 C305 1.41(2) . ?
C305 C306 1.44(2) . ?
C305 C310 1.44(2) . ?
C306 C307 1.47(2) . ?
C307 C308 1.45(3) . ?
C308 C309 1.35(2) . ?
C309 C310 1.30(2) . ?
C311 O313 1.22(2) . ?
C311 C312 1.52(2) . ?
C401 C402 1.277(19) . ?
C401 C406 1.346(19) . ?
C401 C411 1.43(2) . ?
C402 C403 1.44(2) . ?
C403 C404 1.37(2) . ?
C404 C405 1.39(2) . ?
C405 C406 1.40(2) . ?
C405 C410 1.42(2) . ?
C406 C407 1.48(2) . ?
C407 C408 1.46(3) . ?
C408 C409 1.36(2) . ?
C409 C410 1.29(2) . ?
C411 O413 1.26(2) . ?
C411 C412 1.55(2) . ?
O601 C602 1.43(2) . ?
O801 C802 1.39(2) . ?
