#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:45:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116109.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_7116109
loop_
_publ_author_name
'Tao Qin'
'Jun Gong'
'Junhan Ma'
'Xin Wang'
'Yonghua Wang'
'Yan Xu'
'Xuan Shen'
'Dunru Zhu'
_publ_section_title
;
 A 3D MOF showing unprecedented solvent-induced
 single-crystal-to-single-crystal transformation and excellent CO2
 adsorption selectivity at room temperature
;
_journal_name_full               Chem.Commun.
_journal_page_first              15886
_journal_paper_doi               10.1039/C4cc06588C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C28 H12 Cu3 N4 O19, 2(C4 H9 N O)'
_chemical_formula_sum            'C36 H30 Cu3 N6 O21'
_chemical_formula_weight         1073.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.418(2)
_cell_length_b                   34.135(5)
_cell_length_c                   10.1886(16)
_cell_measurement_reflns_used    7403
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      1.26
_cell_volume                     5168.5(13)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            35683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.8392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'Light Blue'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         8979
_refine_ls_number_restraints     229
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0899P)²+27.8849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                6331
_reflns_number_total             8979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06588c3.cif
_cod_data_source_block           0102
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan ' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        5168.4(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7116109
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 1.08564(5) 0.78123(2) 1.31863(8) 0.0236(2) Uani 1 1 d .
Cu2 Cu 0.93890(5) 0.72370(2) 1.33662(8) 0.0241(2) Uani 1 1 d .
Cu3 Cu 1.01653(5) 0.77986(2) 1.58449(8) 0.0248(2) Uani 1 1 d .
O1W O 1.0083(3) 0.69852(15) 1.5656(5) 0.0395(12) Uani 1 1 d .
H1WA H 1.0334 0.6816 1.5267 0.059 Uiso 1 1 d R
H1WB H 0.9710 0.6823 1.5831 0.059 Uiso 1 1 d R
O1 O 1.0497(3) 0.77368(12) 1.7776(4) 0.0216(9) Uani 1 1 d .
H1A H 1.0894 0.7901 1.8176 0.032 Uiso 1 1 d R
O2 O 0.9771(4) 0.66470(13) 1.1052(5) 0.0397(13) Uani 1 1 d .
O3 O 0.9138(3) 0.66874(13) 1.2785(5) 0.0331(11) Uani 1 1 d .
O4 O 0.1388(3) 0.76263(13) 1.5674(5) 0.0295(11) Uani 1 1 d .
O5 O 0.1894(3) 0.72334(13) 1.7483(5) 0.0311(11) Uani 1 1 d .
O6 O 0.9779(3) 0.77855(11) 1.3885(4) 0.0224(9) Uani 1 1 d .
H6A H 0.9383 0.7957 1.3543 0.034 Uiso 1 1 d R
O7 O 0.4419(13) 0.6380(6) 1.697(2) 0.105(6) Uani 0.50 1 d PU
O7A O 0.4664(15) 0.6548(7) 1.801(3) 0.125(7) Uani 0.50 1 d PU
O8 O 0.5643(11) 0.6832(5) 1.7804(18) 0.084(5) Uani 0.50 1 d PU
O8A O 0.5502(12) 0.6626(5) 1.706(2) 0.091(5) Uani 0.50 1 d PU
O9 O 0.4491(11) 0.6818(5) 1.3632(17) 0.082(4) Uani 0.50 1 d PU
O9A O 0.4768(14) 0.6584(6) 1.459(2) 0.115(6) Uani 0.50 1 d PU
O10 O 0.5700(14) 0.6431(6) 1.395(2) 0.108(6) Uani 0.50 1 d PU
O10A O 0.5467(12) 0.6611(5) 1.3068(19) 0.091(5) Uani 0.50 1 d PU
O11 O 0.7873(16) 0.4970(6) 1.310(2) 0.113(6) Uani 0.50 1 d PU
O11A O 0.846(2) 0.4974(8) 1.385(3) 0.142(9) Uani 0.50 1 d PU
O12 O 0.731(2) 0.5507(10) 1.310(3) 0.187(11) Uani 0.50 1 d PU
O12A O 0.924(2) 0.5379(10) 1.510(3) 0.199(12) Uani 0.50 1 d PDU
O13A O 0.692(3) 0.4760(11) 0.843(4) 0.234(16) Uani 0.50 1 d PDU
O13 O 1.102(3) 0.4422(10) 1.247(5) 0.27(2) Uani 0.50 1 d PDU
O14 O 1.076(2) 0.5012(9) 1.257(4) 0.218(14) Uani 0.50 1 d PDU
O14A O 0.728(3) 0.5192(13) 0.986(5) 0.28(2) Uani 0.50 1 d PDU
O15 O 0.8308(3) 0.72585(14) 1.3971(5) 0.0318(11) Uani 1 1 d .
O16 O 0.8812(3) 0.75969(13) 1.5911(5) 0.0293(11) Uani 1 1 d .
O17 O 0.7720(7) 0.3471(3) 1.0371(11) 0.121(3) Uani 1 1 d U
O18 O 0.9078(4) 0.33674(14) 1.1628(6) 0.0454(14) Uani 1 1 d .
O19 O 1.1378(4) 0.83083(17) 1.9404(6) 0.0564(16) Uani 1 1 d U
O20 O 0.8772(5) 0.82870(19) 1.2046(7) 0.0693(19) Uani 1 1 d .
C1 C 0.9396(5) 0.65066(19) 1.1871(7) 0.0302(15) Uani 1 1 d .
C2 C 0.9253(6) 0.6073(2) 1.1783(8) 0.0388(18) Uani 1 1 d .
C3A C 0.9248(15) 0.5879(4) 1.0592(16) 0.042(4) Uani 0.50 1 d P
C3 C 0.9793(17) 0.5845(7) 1.121(3) 0.065(6) Uani 0.50 1 d PU
C4A C 0.9151(16) 0.5476(4) 1.0483(18) 0.048(5) Uani 0.50 1 d P
C4 C 0.9681(18) 0.5446(7) 1.117(3) 0.074(7) Uani 0.50 1 d PU
C5 C 0.9005(7) 0.5260(2) 1.1575(10) 0.058(3) Uani 1 1 d .
C6 C 0.8556(15) 0.5483(4) 1.232(2) 0.045(4) Uani 0.50 1 d P
C6A C 0.9072(16) 0.5452(6) 1.278(2) 0.053(5) Uani 0.50 1 d PDU
C7 C 0.8610(17) 0.5898(7) 1.231(3) 0.057(6) Uani 0.50 1 d P
C7A C 0.9109(18) 0.5866(6) 1.283(2) 0.050(6) Uani 0.50 1 d P
C8 C 0.8886(8) 0.4828(2) 1.1431(11) 0.060(3) Uani 1 1 d .
C9 C 0.9500(8) 0.4573(3) 1.2058(13) 0.083(4) Uani 1 1 d D
C10 C 0.9392(7) 0.4168(3) 1.1891(12) 0.070(3) Uani 1 1 d .
H10A H 0.9854 0.4001 1.2330 0.083 Uiso 1 1 calc R
C11 C 0.8628(7) 0.4022(2) 1.1102(10) 0.059(2) Uani 1 1 d U
C12 C 0.7973(9) 0.4268(4) 1.0394(14) 0.094(4) Uani 1 1 d U
H12A H 0.7446 0.4170 0.9816 0.113 Uiso 1 1 calc R
C13 C 0.8111(10) 0.4673(3) 1.0554(17) 0.108(5) Uani 1 1 d D
C14 C 0.8467(8) 0.3577(3) 1.1011(11) 0.071(3) Uani 1 1 d .
C15 C 0.1973(4) 0.74200(19) 1.6462(7) 0.0257(14) Uani 1 1 d .
C16 C 0.2887(5) 0.7386(2) 1.6189(7) 0.0316(16) Uani 1 1 d .
C17 C 0.3437(5) 0.7079(2) 1.6727(9) 0.046(2) Uani 1 1 d .
H17A H 0.3230 0.6887 1.7214 0.055 Uiso 1 1 calc R
C18 C 0.4283(6) 0.7051(3) 1.6562(9) 0.056(2) Uani 1 1 d .
C19 C 0.4617(5) 0.7335(3) 1.5800(8) 0.045(2) Uani 1 1 d .
C20 C 0.4050(5) 0.7639(3) 1.5281(9) 0.048(2) Uani 1 1 d .
H20A H 0.4248 0.7831 1.4784 0.058 Uiso 1 1 calc R
C21 C 0.3191(5) 0.7673(2) 1.5462(8) 0.0378(17) Uani 1 1 d .
H21A H 0.2827 0.7885 1.5102 0.045 Uiso 1 1 calc R
C22 C 0.5547(5) 0.7332(3) 1.5593(8) 0.047(2) Uani 1 1 d .
C23 C 0.6132(6) 0.7633(3) 1.6185(9) 0.053(2) Uani 1 1 d .
H23A H 0.5936 0.7822 1.6700 0.063 Uiso 1 1 calc R
C24 C 0.6984(5) 0.7660(2) 1.6033(8) 0.0401(18) Uani 1 1 d .
H24A H 0.7362 0.7861 1.6458 0.048 Uiso 1 1 calc R
C25 C 0.7290(4) 0.7387(2) 1.5243(7) 0.0318(16) Uani 1 1 d .
C26 C 0.6716(5) 0.7093(2) 1.4621(9) 0.0439(19) Uani 1 1 d .
H26A H 0.6903 0.6910 1.4076 0.053 Uiso 1 1 calc R
C27 C 0.5873(6) 0.7069(3) 1.4804(9) 0.049(2) Uani 1 1 d .
C28 C 0.8220(4) 0.74153(19) 1.5057(7) 0.0266(15) Uani 1 1 d .
C29 C 0.8222(10) 0.8550(4) 1.1656(14) 0.110(5) Uani 1 1 d DU
C30 C 0.8136(11) 0.8794(5) 1.0372(16) 0.126(6) Uani 1 1 d D
H30A H 0.8561 0.8702 0.9904 0.189 Uiso 1 1 calc R
H30B H 0.8255 0.9064 1.0617 0.189 Uiso 1 1 calc R
H30C H 0.7537 0.8769 0.9787 0.189 Uiso 1 1 calc R
C31 C 0.7040(11) 0.8980(5) 1.2070(19) 0.141(6) Uani 1 1 d DU
H31A H 0.7125 0.9086 1.1241 0.211 Uiso 1 1 calc R
H31B H 0.7176 0.9177 1.2767 0.211 Uiso 1 1 calc R
H31C H 0.6427 0.8897 1.1924 0.211 Uiso 1 1 calc R
C32 C 0.7709(9) 0.8374(5) 1.3571(14) 0.110(5) Uani 1 1 d D
H32A H 0.7308 0.8450 1.4103 0.166 Uiso 1 1 calc R
H32B H 0.8316 0.8372 1.4138 0.166 Uiso 1 1 calc R
H32C H 0.7552 0.8117 1.3202 0.166 Uiso 1 1 calc R
C33 C 1.1935(10) 0.8536(4) 1.9023(15) 0.111(5) Uani 1 1 d D
C34 C 1.2352(11) 0.8408(5) 1.7882(17) 0.125(5) Uani 1 1 d DU
H34A H 1.2164 0.8146 1.7606 0.187 Uiso 1 1 calc R
H34B H 1.2996 0.8417 1.8208 0.187 Uiso 1 1 calc R
H34C H 1.2157 0.8582 1.7120 0.187 Uiso 1 1 calc R
C35 C 1.2789(18) 0.9119(8) 1.907(3) 0.247(13) Uani 1 1 d DU
H35A H 1.2888 0.9379 1.9438 0.371 Uiso 1 1 calc R
H35B H 1.2607 0.9133 1.8092 0.371 Uiso 1 1 calc R
H35C H 1.3335 0.8971 1.9358 0.371 Uiso 1 1 calc R
C36 C 1.1570(14) 0.8964(6) 2.057(2) 0.171(8) Uani 1 1 d DU
H36A H 1.1214 0.8733 2.0559 0.257 Uiso 1 1 calc R
H36B H 1.1181 0.9189 2.0358 0.257 Uiso 1 1 calc R
H36C H 1.1979 0.8997 2.1453 0.257 Uiso 1 1 calc R
N1 N 0.7884(18) 0.5312(8) 1.291(3) 0.106(7) Uani 0.50 1 d PU
N1A N 0.877(2) 0.5287(9) 1.394(3) 0.139(10) Uani 0.50 1 d PDU
N2 N 0.4850(7) 0.6739(3) 1.7221(12) 0.087(3) Uani 1 1 d U
N3 N 0.5293(6) 0.6762(3) 1.4070(11) 0.078(3) Uani 1 1 d U
N4 N 1.0472(14) 0.4675(11) 1.263(4) 0.174(13) Uani 0.50 1 d PDU
N4A N 0.743(2) 0.4865(12) 0.950(3) 0.187(14) Uani 0.50 1 d PDU
N5 N 1.2074(16) 0.8927(5) 1.956(2) 0.239(10) Uani 1 1 d DU
N6 N 0.7638(10) 0.8645(4) 1.2496(15) 0.142(5) Uani 1 1 d DU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O18 Cu1 O5 95.1(2) 2_757 4_675
O18 Cu1 O1 166.8(2) 2_757 4_575
O5 Cu1 O1 93.36(18) 4_675 4_575
O18 Cu1 O6 92.2(2) 2_757 .
O5 Cu1 O6 172.67(18) 4_675 .
O1 Cu1 O6 79.42(17) 4_575 .
O18 Cu1 Cu2 131.16(16) 2_757 .
O5 Cu1 Cu2 132.54(14) 4_675 .
O1 Cu1 Cu2 39.19(12) 4_575 .
O6 Cu1 Cu2 40.30(12) . .
O15 Cu2 O1 175.15(18) . 4_575
O15 Cu2 O3 90.85(19) . .
O1 Cu2 O3 93.94(18) 4_575 .
O15 Cu2 O6 96.03(18) . .
O1 Cu2 O6 79.19(17) 4_575 .
O3 Cu2 O6 173.11(18) . .
O15 Cu2 Cu1 135.76(14) . .
O1 Cu2 Cu1 39.42(12) 4_575 .
O3 Cu2 Cu1 133.30(13) . .
O6 Cu2 Cu1 39.85(11) . .
O1 Cu3 O6 171.99(17) . .
O1 Cu3 O2 90.08(19) . 4_576
O6 Cu3 O2 96.42(19) . 4_576
O1 Cu3 O4 93.24(18) . 1_655
O6 Cu3 O4 86.67(18) . 1_655
O2 Cu3 O4 126.5(2) 4_576 1_655
O1 Cu3 O16 86.01(18) . .
O6 Cu3 O16 89.46(17) . .
O2 Cu3 O16 88.61(19) 4_576 .
O4 Cu3 O16 144.86(18) 1_655 .
H1WA O1W H1WB 94.3 . .
Cu3 O1 Cu2 107.2(2) . 4_576
Cu3 O1 Cu1 107.91(19) . 4_576
Cu2 O1 Cu1 101.39(18) 4_576 4_576
Cu3 O1 H1A 112.5 . .
Cu2 O1 H1A 113.5 4_576 .
Cu1 O1 H1A 113.6 4_576 .
C1 O2 Cu3 130.2(4) . 4_575
C1 O3 Cu2 127.5(4) . .
C15 O4 Cu3 129.5(4) . 1_455
C15 O5 Cu1 128.6(4) . 4_476
Cu3 O6 Cu1 108.4(2) . .
Cu3 O6 Cu2 106.54(19) . .
Cu1 O6 Cu2 99.85(18) . .
Cu3 O6 H6A 113.5 . .
Cu1 O6 H6A 113.7 . .
Cu2 O6 H6A 113.8 . .
O7A O7 N2 51.7(14) . .
N2 O7A O7 73.7(19) . .
O8A O8 N2 58.6(14) . .
O8 O8A N2 71.2(16) . .
N3 O9 O9A 60.5(13) . .
N3 O9A O9 58.3(13) . .
N3 O9A O10 46.6(11) . .
O9 O9A O10 92.2(16) . .
O10A O10 N3 61.6(15) . .
O10A O10 O9A 91.1(19) . .
N3 O10 O9A 43.3(10) . .
O10 O10A N3 69.1(16) . .
O11A O11 N1 93(3) . .
O11A O11 N1A 38(2) . .
N1 O11 N1A 55.7(18) . .
O11 O11A N1A 110(3) . .
O11 O11A N1 47.4(19) . .
N1A O11A N1 62(2) . .
C28 O15 Cu2 126.7(4) . .
C28 O16 Cu3 130.9(4) . .
C14 O18 Cu1 130.6(6) . 2_747
O2 C1 O3 127.2(6) . .
O2 C1 C2 115.6(6) . .
O3 C1 C2 117.1(6) . .
C7A C2 C3 106.6(15) . .
C7A C2 C3A 118.8(12) . .
C3 C2 C3A 38.6(10) . .
C7A C2 C7 34.9(11) . .
C3 C2 C7 119.8(15) . .
C3A C2 C7 107.3(14) . .
C7A C2 C1 121.7(11) . .
C3 C2 C1 119.2(11) . .
C3A C2 C1 119.5(8) . .
C7 C2 C1 120.9(12) . .
C3 C3A C2 70.6(18) . .
C3 C3A C4A 89(2) . .
C2 C3A C4A 121.4(13) . .
C3 C3A C4 55.4(19) . .
C2 C3A C4 101.9(14) . .
C4A C3A C4 33.9(11) . .
C3A C3 C4 91(2) . .
C3A C3 C2 70.8(18) . .
C4 C3 C2 119(2) . .
C3A C3 C4A 57.2(18) . .
C4 C3 C4A 34.3(12) . .
C2 C3 C4A 105.3(16) . .
C4 C4A C3A 90(2) . .
C4 C4A C5 69(2) . .
C3A C4A C5 119.7(12) . .
C4 C4A C3 56(2) . .
C3A C4A C3 33.6(10) . .
C5 C4A C3 104.5(14) . .
C4A C4 C3 89(2) . .
C4A C4 C5 72(2) . .
C3 C4 C5 123(2) . .
C4A C4 C3A 56.4(18) . .
C3 C4 C3A 33.3(11) . .
C5 C4 C3A 104.6(17) . .
C6A C5 C4 99.5(15) . .
C6A C5 C6 34.4(10) . .
C4 C5 C6 116.2(13) . .
C6A C5 C4A 118.0(12) . .
C4 C5 C4A 39.1(11) . .
C6 C5 C4A 110.9(11) . .
C6A C5 C8 122.7(11) . .
C4 C5 C8 120.8(13) . .
C6 C5 C8 122.1(10) . .
C4A C5 C8 119.0(9) . .
C6A C6 C5 72(2) . .
C6A C6 C7 95(2) . .
C5 C6 C7 120.2(16) . .
C6A C6 N1 114(3) . .
C5 C6 N1 121.4(16) . .
C7 C6 N1 117(2) . .
C6A C6 C7A 64(2) . .
C5 C6 C7A 109.2(16) . .
C7 C6 C7A 31.2(10) . .
N1 C6 C7A 125.9(18) . .
C6A C6 N1A 60(2) . .
C5 C6 N1A 108.4(16) . .
C7 C6 N1A 113.6(19) . .
N1 C6 N1A 55.0(15) . .
C7A C6 N1A 93.5(17) . .
C6 C6A C5 74(2) . .
C6 C6A C7A 85(2) . .
C5 C6A C7A 120.1(16) . .
C6 C6A N1A 92(3) . .
C5 C6A N1A 124(2) . .
C7A C6A N1A 111(2) . .
C6 C6A C7 57(2) . .
C5 C6A C7 104.5(16) . .
C7A C6A C7 28.7(11) . .
N1A C6A C7 111(2) . .
C6 C6A N1 43.1(19) . .
C5 C6A N1 95.5(15) . .
C7A C6A N1 106.0(19) . .
N1A C6A N1 49.4(15) . .
C7 C6A N1 84.6(15) . .
C7A C7 C2 70(3) . .
C7A C7 C6 85(3) . .
C2 C7 C6 119.1(19) . .
C7A C7 C6A 56(3) . .
C2 C7 C6A 101.9(17) . .
C6 C7 C6A 28.6(10) . .
C7 C7A C2 75(3) . .
C7 C7A C6A 95(3) . .
C2 C7A C6A 120.7(18) . .
C7 C7A C6 64(3) . .
C2 C7A C6 111.6(16) . .
C6A C7A C6 31.1(10) . .
C9 C8 C13 116.3(9) . .
C9 C8 C5 123.5(11) . .
C13 C8 C5 120.2(9) . .
C8 C9 C10 123.2(11) . .
C8 C9 N4 123.4(18) . .
C10 C9 N4 110.5(18) . .
C11 C10 C9 120.1(10) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C10 C11 C12 119.8(9) . .
C10 C11 C14 120.6(8) . .
C12 C11 C14 119.5(10) . .
C11 C12 C13 118.6(12) . .
C11 C12 H12A 120.7 . .
C13 C12 H12A 120.7 . .
C8 C13 C12 121.9(11) . .
C8 C13 N4A 129.4(19) . .
C12 C13 N4A 108(2) . .
O18 C14 O17 126.4(9) . .
O18 C14 C11 117.4(9) . .
O17 C14 C11 116.1(10) . .
O4 C15 O5 127.3(6) . .
O4 C15 C16 118.2(6) . .
O5 C15 C16 114.5(6) . .
C17 C16 C21 119.7(7) . .
C17 C16 C15 119.6(6) . .
C21 C16 C15 120.7(6) . .
C18 C17 C16 121.1(7) . .
C18 C17 H17A 119.4 . .
C16 C17 H17A 119.4 . .
C17 C18 C19 121.1(7) . .
C17 C18 N2 118.8(8) . .
C19 C18 N2 120.0(8) . .
C20 C19 C18 116.1(7) . .
C20 C19 C22 119.0(7) . .
C18 C19 C22 124.8(7) . .
C19 C20 C21 123.1(7) . .
C19 C20 H20A 118.5 . .
C21 C20 H20A 118.5 . .
C16 C21 C20 118.9(7) . .
C16 C21 H21A 120.6 . .
C20 C21 H21A 120.6 . .
C27 C22 C23 115.9(7) . .
C27 C22 C19 126.3(8) . .
C23 C22 C19 117.8(7) . .
C24 C23 C22 122.1(8) . .
C24 C23 H23A 119.0 . .
C22 C23 H23A 119.0 . .
C23 C24 C25 120.3(8) . .
C23 C24 H24A 119.9 . .
C25 C24 H24A 119.9 . .
C26 C25 C24 118.7(6) . .
C26 C25 C28 120.5(6) . .
C24 C25 C28 120.9(6) . .
C27 C26 C25 119.9(7) . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C27 C22 123.2(8) . .
C26 C27 N3 116.8(8) . .
C22 C27 N3 120.0(8) . .
O16 C28 O15 126.1(6) . .
O16 C28 C25 119.5(6) . .
O15 C28 C25 114.3(6) . .
O20 C29 N6 117.4(12) . .
O20 C29 C30 124.9(13) . .
N6 C29 C30 117.7(13) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N6 C31 H31A 109.5 . .
N6 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N6 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N6 C32 H32A 109.5 . .
N6 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N6 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O19 C33 N5 119.2(15) . .
O19 C33 C34 120.1(12) . .
N5 C33 C34 120.2(15) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N5 C35 H35A 109.5 . .
N5 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N5 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N5 C36 H36A 109.5 . .
N5 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N5 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O12 N1 O11 119(3) . .
O12 N1 C6 120(3) . .
O11 N1 C6 121(3) . .
O12 N1 N1A 121(3) . .
O11 N1 N1A 83(2) . .
C6 N1 N1A 72.0(17) . .
O12 N1 O11A 129(3) . .
O11 N1 O11A 39.1(16) . .
C6 N1 O11A 101(2) . .
N1A N1 O11A 44.0(14) . .
O12 N1 C6A 130(3) . .
O11 N1 C6A 108(2) . .
C6 N1 C6A 22.6(10) . .
N1A N1 C6A 49.7(11) . .
O11A N1 C6A 80.6(17) . .
O11A N1A O12A 115(3) . .
O11A N1A N1 74(3) . .
O12A N1A N1 148(3) . .
O11A N1A C6A 119(3) . .
O12A N1A C6A 116(3) . .
N1 N1A C6A 80.8(19) . .
O11A N1A C6 108(3) . .
O12A N1A C6 136(3) . .
N1 N1A C6 53.0(15) . .
C6A N1A C6 28.1(10) . .
O11A N1A O11 32.4(18) . .
O12A N1A O11 141(3) . .
N1 N1A O11 41.3(13) . .
C6A N1A O11 103(2) . .
C6 N1A O11 81.6(16) . .
O8A N2 O7A 108.2(17) . .
O8A N2 O8 50.2(11) . .
O7A N2 O8 102.1(18) . .
O8A N2 O7 94.2(15) . .
O7A N2 O7 54.6(14) . .
O8 N2 O7 132.4(14) . .
O8A N2 C18 130.1(13) . .
O7A N2 C18 121.7(15) . .
O8 N2 C18 115.6(12) . .
O7 N2 C18 111.7(12) . .
O9 N3 O10A 100.8(14) . .
O9 N3 O9A 61.2(12) . .
O10A N3 O9A 117.4(15) . .
O9 N3 O10 124.6(14) . .
O10A N3 O10 49.3(11) . .
O9A N3 O10 90.1(15) . .
O9 N3 C27 120.1(12) . .
O10A N3 C27 119.2(11) . .
O9A N3 C27 121.1(13) . .
O10 N3 C27 115.2(12) . .
O14 N4 O13 112(2) . .
O14 N4 C9 122(3) . .
O13 N4 C9 116(3) . .
O14A N4A O13A 114(4) . .
O14A N4A C13 111(4) . .
O13A N4A C13 135(4) . .
C33 N5 C36 107.4(17) . .
C33 N5 C35 109.4(19) . .
C36 N5 C35 142.0(19) . .
C32 N6 C29 112.6(12) . .
C32 N6 C31 130.8(14) . .
C29 N6 C31 116.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O18 1.905(5) 2_757
Cu1 O5 1.925(4) 4_675
Cu1 O1 1.968(4) 4_575
Cu1 O6 1.976(4) .
Cu1 Cu2 3.0379(11) .
Cu2 O15 1.925(4) .
Cu2 O1 1.958(4) 4_575
Cu2 O3 1.974(4) .
Cu2 O6 1.994(4) .
Cu3 O1 1.908(4) .
Cu3 O6 1.926(4) .
Cu3 O2 2.016(5) 4_576
Cu3 O4 2.026(4) 1_655
Cu3 O16 2.215(4) .
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
O1 Cu2 1.958(4) 4_576
O1 Cu1 1.968(4) 4_576
O1 H1A 0.8498 .
O2 C1 1.231(8) .
O2 Cu3 2.016(5) 4_575
O3 C1 1.267(8) .
O4 C15 1.252(8) .
O4 Cu3 2.026(4) 1_455
O5 C15 1.253(8) .
O5 Cu1 1.925(4) 4_476
O6 H6A 0.8500 .
O7 O7A 1.18(3) .
O7 N2 1.38(2) .
O7A N2 1.13(2) .
O8 O8A 1.02(2) .
O8 N2 1.250(18) .
O8A N2 1.128(18) .
O9 N3 1.213(17) .
O9 O9A 1.25(2) .
O9A N3 1.24(2) .
O9A O10 1.81(3) .
O10 O10A 1.07(2) .
O10 N3 1.31(2) .
O10A N3 1.235(18) .
O11 O11A 1.01(3) .
O11 N1 1.19(3) .
O11 N1A 1.78(4) .
O11A N1A 1.16(3) .
O11A N1 1.61(4) .
O12 N1 1.16(3) .
O12A N1A 1.254(19) .
O13A N4A 1.222(19) .
O13 N4 1.245(19) .
O14 N4 1.240(18) .
O14A N4A 1.21(2) .
O15 C28 1.269(8) .
O16 C28 1.246(8) .
O17 C14 1.218(13) .
O18 C14 1.216(12) .
O18 Cu1 1.905(5) 2_747
O19 C33 1.293(16) .
O20 C29 1.227(15) .
C1 C2 1.497(9) .
C2 C7A 1.34(2) .
C2 C3 1.38(2) .
C2 C3A 1.380(15) .
C2 C7 1.38(3) .
C3A C3 0.91(2) .
C3A C4A 1.38(2) .
C3A C4 1.66(3) .
C3 C4 1.37(3) .
C3 C4A 1.65(3) .
C4A C4 0.93(3) .
C4A C5 1.402(17) .
C4 C5 1.37(3) .
C5 C6A 1.37(2) .
C5 C6 1.39(2) .
C5 C8 1.489(11) .
C6 C6A 0.81(2) .
C6 C7 1.42(3) .
C6 N1 1.45(3) .
C6 C7A 1.57(3) .
C6 N1A 1.72(3) .
C6A C7A 1.41(3) .
C6A N1A 1.492(18) .
C6A C7 1.69(3) .
C6A N1 1.93(3) .
C7 C7A 0.82(3) .
C8 C9 1.318(15) .
C8 C13 1.393(17) .
C9 C10 1.397(14) .
C9 N4 1.496(18) .
C10 C11 1.334(14) .
C10 H10A 0.9300 .
C11 C12 1.364(15) .
C11 C14 1.536(12) .
C12 C13 1.399(16) .
C12 H12A 0.9300 .
C13 N4A 1.443(19) .
C15 C16 1.511(9) .
C16 C17 1.367(10) .
C16 C21 1.383(10) .
C17 C18 1.364(11) .
C17 H17A 0.9300 .
C18 C19 1.421(12) .
C18 N2 1.427(13) .
C19 C20 1.370(12) .
C19 C22 1.504(10) .
C20 C21 1.390(10) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.385(12) .
C22 C23 1.394(13) .
C23 C24 1.367(10) .
C23 H23A 0.9300 .
C24 C25 1.392(10) .
C24 H24A 0.9300 .
C25 C26 1.377(11) .
C25 C28 1.498(9) .
C26 C27 1.364(10) .
C26 H26A 0.9300 .
C27 N3 1.451(12) .
C29 N6 1.434(6) .
C29 C30 1.526(14) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 N6 1.460(6) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N6 1.414(14) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 N5 1.436(6) .
C33 C34 1.534(15) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 N5 1.480(17) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 N5 1.449(6) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
N1 N1A 1.49(4) .
