#------------------------------------------------------------------------------
#$Date: 2020-03-21 04:53:02 +0200 (Sat, 21 Mar 2020) $
#$Revision: 249597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240149.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_7240149
loop_
_publ_author_name
'Hao, Xiaoyun'
'Shi, Jingwen'
'Dou, Yong'
'Cao, Tong'
'Zhou, Zhen'
'Yang, Lu'
'Li, Dacheng'
'Liu, Qingyun'
'Jiang, Jianzhuang'
'Zhang, Daopeng'
_publ_section_title
;
 Heterobimetallic complexes from 0D cluster to 3D network based-on various
 polycyanometallates and [Cu(dmpn)2]2+(dmpn =
 2,2-dimethyl-1,3-diaminopropane): synthesis, crystal structures and
 magnetic properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00235F
_journal_year                    2020
_chemical_formula_sum            'C30 H63 Cu2 N17 O2 W'
_chemical_formula_weight         1004.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                110.907(5)
_cell_angle_beta                 101.897(4)
_cell_angle_gamma                106.357(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4179(4)
_cell_length_b                   16.2543(9)
_cell_length_c                   16.2716(8)
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.230
_cell_measurement_theta_min      2.625
_cell_volume                     2098.0(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10757
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        63.880
_diffrn_reflns_theta_max         63.880
_diffrn_reflns_theta_min         3.094
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.533
_exptl_absorpt_correction_T_max  0.228
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS '(Bruker,  2004)'
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.320
_refine_diff_density_max         2.274
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6756
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0548P)²+0.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6365
_reflns_number_total             6756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00235f2.cif
_cod_data_source_block           W
_cod_database_code               7240149
_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   0.185
_shelx_estimated_absorpt_t_max   0.229
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
W1 W 0.54875(2) 0.80138(2) 0.69802(2) 0.01925(8) Uani 1 1 d . . . . .
Cu1 Cu 0.20000(7) 0.93877(4) 0.86950(4) 0.02356(15) Uani 1 1 d . . . . .
Cu2 Cu 0.0000 0.5000 0.5000 0.0244(2) Uani 1 2 d S . P . .
Cu3 Cu 0.50033(15) 1.00675(9) 0.53291(9) 0.0276(3) Uani 0.5 1 d . . P . .
N1 N 0.4423(4) 0.9400(3) 0.8580(3) 0.0323(9) Uani 1 1 d . . . . .
N2 N 0.1683(4) 0.6707(3) 0.6253(3) 0.0311(9) Uani 1 1 d . . . . .
N3 N 0.3893(10) 0.9176(5) 0.6057(4) 0.0847(19) Uani 1 1 d . U . . .
N4 N 0.8835(4) 0.9379(3) 0.8766(3) 0.0377(10) Uani 1 1 d . . . . .
N5 N 0.8131(5) 0.9020(3) 0.6192(3) 0.0389(10) Uani 1 1 d . . . . .
N6 N 0.4194(4) 0.6592(3) 0.4699(3) 0.0284(8) Uani 1 1 d . . . . .
N7 N 0.7402(4) 0.6583(3) 0.6691(3) 0.0313(9) Uani 1 1 d . . . . .
N8 N 0.5219(5) 0.7122(3) 0.8510(3) 0.0397(10) Uani 1 1 d . . . . .
N9 N 0.1659(5) 0.9608(3) 0.7525(3) 0.0329(9) Uani 1 1 d . . . . .
H9A H 0.1805 0.9155 0.7086 0.039 Uiso 1 1 calc R U . . .
H9B H 0.0661 0.9536 0.7314 0.039 Uiso 1 1 calc R U . . .
N10 N 0.2359(5) 1.0783(3) 0.9480(3) 0.0304(9) Uani 1 1 d . . . . .
H10A H 0.1422 1.0786 0.9499 0.037 Uiso 0.625(8) 1 calc R U P A 1
H10B H 0.2942 1.0945 1.0061 0.037 Uiso 0.625(8) 1 calc R U P A 1
H10C H 0.199(17) 1.076(11) 0.989(11) 0.037 Uiso 0.375(8) 1 d . U P A 2
H10D H 0.301(18) 1.118(12) 0.976(11) 0.037 Uiso 0.375(8) 1 d . U P A 2
N11 N 0.2323(5) 0.9227(3) 0.9880(3) 0.0301(8) Uani 1 1 d . . . . .
H11A H 0.3180 0.9725 1.0312 0.036 Uiso 1 1 calc R U . . .
H11B H 0.1514 0.9278 1.0066 0.036 Uiso 1 1 calc R U . . .
N12 N 0.0835(4) 0.7964(3) 0.7891(2) 0.0240(8) Uani 1 1 d . . . . .
H12A H -0.0186 0.7837 0.7788 0.029 Uiso 1 1 calc R U . . .
H12B H 0.0969 0.7836 0.7340 0.029 Uiso 1 1 calc R U . . .
N13 N 0.0159(4) 0.5501(3) 0.4030(3) 0.0278(8) Uani 1 1 d . . . . .
H13A H 0.0771 0.6129 0.4342 0.033 Uiso 1 1 d R U . . .
H13B H 0.0682 0.5217 0.3696 0.033 Uiso 1 1 d R U . . .
N14 N -0.2021(4) 0.5206(3) 0.5041(3) 0.0250(8) Uani 1 1 d . . . . .
H14A H -0.2577 0.4762 0.5185 0.030 Uiso 1 1 d R U . . .
H14B H -0.1739 0.5776 0.5530 0.030 Uiso 1 1 d R U . . .
N15 N 0.7201(9) 1.0728(6) 0.6305(6) 0.037(2) Uani 0.5 1 d . . P B 1
H15A H 0.7491 1.0281 0.6409 0.044 Uiso 0.5 1 d R U P B 1
H15B H 0.7876 1.1001 0.6070 0.044 Uiso 0.5 1 d R U P B 1
N16 N 0.4828(14) 1.1379(9) 0.5656(8) 0.031(2) Uani 0.5 1 d . . P B 1
H16A H 0.5275 1.1628 0.5315 0.037 Uiso 0.5 1 d R U P B 1
H16B H 0.3795 1.1259 0.5443 0.037 Uiso 0.5 1 d R U P B 1
N17 N 0.2798(8) 0.9386(5) 0.4421(6) 0.0270(16) Uani 0.5 1 d . . P B 2
H17A H 0.2146 0.9500 0.4741 0.032 Uiso 0.5 1 d R U P B 2
H17B H 0.2711 0.9652 0.4023 0.032 Uiso 0.5 1 d R U P B 2
N18 N 0.5801(10) 0.9190(8) 0.4445(6) 0.0315(19) Uani 0.5 1 d . . P B 2
H18A H 0.6102 0.9470 0.4088 0.038 Uiso 0.5 1 d R U P B 2
H18B H 0.6677 0.9200 0.4805 0.038 Uiso 0.5 1 d R U P B 2
N19 N 0.1804(10) 0.4084(7) -0.0865(6) 0.110(3) Uani 1 1 d . . . . .
O1 O 0.7753(4) 0.5034(2) 0.7097(2) 0.0331(7) Uani 1 1 d . . . . .
H2O H 0.6942 0.4800 0.6613 0.040 Uiso 1 1 d R U . . .
H1O1 H 0.7550 0.5527 0.7330 0.040 Uiso 1 1 d R U . . .
O2 O 0.0356(7) 0.9252(4) 0.5110(4) 0.097(2) Uani 1 1 d . . . . .
H1O2 H -0.0586 0.9215 0.4951 0.117 Uiso 1 1 d R U . . .
H2O2 H 0.0488 0.9075 0.5543 0.117 Uiso 1 1 d R U . . .
C1 C 0.4828(5) 0.8936(3) 0.8022(3) 0.0266(10) Uani 1 1 d . . . . .
C2 C 0.3011(5) 0.7151(3) 0.6533(3) 0.0207(9) Uani 1 1 d . . . . .
C3 C 0.4450(9) 0.8785(4) 0.6384(4) 0.0512(15) Uani 1 1 d . U . . .
C4 C 0.7664(5) 0.8922(3) 0.8151(3) 0.0268(10) Uani 1 1 d . . . . .
C5 C 0.7228(6) 0.8689(3) 0.6477(3) 0.0300(10) Uani 1 1 d . . . . .
C6 C 0.4658(5) 0.7091(3) 0.5495(3) 0.0224(9) Uani 1 1 d . . . . .
C7 C 0.6713(5) 0.7062(3) 0.6779(3) 0.0230(9) Uani 1 1 d . . . . .
C8 C 0.1200(5) 0.7270(3) 0.8201(3) 0.0266(9) Uani 1 1 d . . . . .
H8A H 0.2240 0.7302 0.8189 0.032 Uiso 1 1 calc R U . . .
H8B H 0.0452 0.6632 0.7755 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1162(6) 0.7425(4) 0.9175(3) 0.0322(11) Uani 1 1 d . . . . .
C10 C 0.1476(8) 0.6610(4) 0.9336(4) 0.0539(15) Uani 1 1 d . . . . .
H10E H 0.0671 0.6008 0.8869 0.081 Uiso 1 1 calc R U . . .
H10F H 0.1468 0.6681 0.9946 0.081 Uiso 1 1 calc R U . . .
H10G H 0.2484 0.6628 0.9292 0.081 Uiso 1 1 calc R U . . .
C11 C -0.0439(6) 0.7406(4) 0.9249(4) 0.0446(13) Uani 1 1 d . . . . .
H11C H -0.0645 0.7903 0.9124 0.067 Uiso 1 1 calc R U . . .
H11D H -0.0431 0.7505 0.9868 0.067 Uiso 1 1 calc R U . . .
H11E H -0.1247 0.6797 0.8800 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2497(6) 0.8362(4) 0.9909(3) 0.0361(11) Uani 1 1 d . . . . .
H12C H 0.2562 0.8401 1.0525 0.043 Uiso 1 1 calc R U . . .
H12D H 0.3482 0.8353 0.9821 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3101(10) 1.1593(6) 0.9249(6) 0.038(2) Uani 0.625(8) 1 d . . P A 1
H13C H 0.2992 1.2162 0.9647 0.045 Uiso 0.625(8) 1 calc R U P A 1
H13D H 0.4218 1.1728 0.9390 0.045 Uiso 0.625(8) 1 calc R U P A 1
C14 C 0.2402(6) 1.1386(3) 0.8261(3) 0.0325(11) Uani 1 1 d . . . . .
C15 C 0.0591(9) 1.1273(6) 0.8044(6) 0.041(2) Uani 0.625(8) 1 d . . P A 1
H15C H 0.0028 1.0782 0.8190 0.061 Uiso 0.625(8) 1 calc R U P A 1
H15D H 0.0120 1.1103 0.7394 0.061 Uiso 0.625(8) 1 calc R U P A 1
H15E H 0.0545 1.1868 0.8420 0.061 Uiso 0.625(8) 1 calc R U P A 1
C16 C 0.3178(12) 1.2259(7) 0.8111(7) 0.051(3) Uani 0.625(8) 1 d . . P A 1
H16C H 0.3147 1.2816 0.8572 0.076 Uiso 0.625(8) 1 calc R U P A 1
H16D H 0.2620 1.2160 0.7497 0.076 Uiso 0.625(8) 1 calc R U P A 1
H16E H 0.4253 1.2350 0.8170 0.076 Uiso 0.625(8) 1 calc R U P A 1
C13' C 0.1620(14) 1.1175(8) 0.8914(10) 0.028(3) Uani 0.375(8) 1 d . . P A 2
H13E H 0.1581 1.1761 0.9333 0.034 Uiso 0.375(8) 1 calc R U P A 2
H13F H 0.0542 1.0725 0.8548 0.034 Uiso 0.375(8) 1 calc R U P A 2
C15' C 0.4014(14) 1.2304(8) 0.8871(9) 0.029(3) Uani 0.375(8) 1 d . . P A 2
H15F H 0.3786 1.2847 0.9191 0.044 Uiso 0.375(8) 1 calc R U P A 2
H15G H 0.4565 1.2430 0.8466 0.044 Uiso 0.375(8) 1 calc R U P A 2
H15H H 0.4658 1.2186 0.9320 0.044 Uiso 0.375(8) 1 calc R U P A 2
C16' C 0.1466(14) 1.1555(9) 0.7541(9) 0.032(3) Uani 0.375(8) 1 d . . P A 2
H16F H 0.1133 1.2057 0.7837 0.048 Uiso 0.375(8) 1 calc R U P A 2
H16G H 0.0558 1.0981 0.7125 0.048 Uiso 0.375(8) 1 calc R U P A 2
H16H H 0.2095 1.1738 0.7193 0.048 Uiso 0.375(8) 1 calc R U P A 2
C17 C 0.2680(9) 1.0545(4) 0.7644(5) 0.063(2) Uani 1 1 d . . . . .
H17C H 0.2528 1.0534 0.7032 0.076 Uiso 1 1 calc R U . . .
H17D H 0.3768 1.0640 0.7907 0.076 Uiso 1 1 calc R U . . .
C18 C -0.1279(5) 0.5394(4) 0.3352(3) 0.0355(11) Uani 1 1 d . . . . .
H18C H -0.1876 0.4721 0.2935 0.043 Uiso 1 1 calc R U . . .
H18D H -0.0969 0.5711 0.2975 0.043 Uiso 1 1 calc R U . . .
C19 C -0.2344(5) 0.5806(4) 0.3811(3) 0.0319(10) Uani 1 1 d . . . . .
C20 C -0.1439(6) 0.6848(4) 0.4534(4) 0.0389(12) Uani 1 1 d . . . . .
H20A H -0.2141 0.7088 0.4801 0.058 Uiso 1 1 calc R U . . .
H20B H -0.1004 0.7220 0.4236 0.058 Uiso 1 1 calc R U . . .
H20C H -0.0604 0.6890 0.5019 0.058 Uiso 1 1 calc R U . . .
C21 C -0.3657(6) 0.5729(5) 0.3018(4) 0.0478(14) Uani 1 1 d . . . . .
H21A H -0.4368 0.5973 0.3271 0.072 Uiso 1 1 calc R U . . .
H21B H -0.4220 0.5071 0.2569 0.072 Uiso 1 1 calc R U . . .
H21C H -0.3205 0.6094 0.2718 0.072 Uiso 1 1 calc R U . . .
C22 C -0.3135(5) 0.5194(3) 0.4242(3) 0.0293(10) Uani 1 1 d . . . . .
H22A H -0.3905 0.5419 0.4454 0.035 Uiso 1 1 calc R U . . .
H22B H -0.3695 0.4539 0.3763 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7355(15) 1.1465(9) 0.7207(8) 0.035(3) Uani 0.5 1 d . . P B 1
H23A H 0.8379 1.1662 0.7660 0.042 Uiso 0.5 1 calc R U P B 1
H23B H 0.6559 1.1196 0.7436 0.042 Uiso 0.5 1 calc R U P B 1
C24 C 0.7174(18) 1.2351(11) 0.7119(11) 0.027(3) Uani 0.5 1 d . . P B 1
C25 C 0.550(3) 1.2108(16) 0.6629(10) 0.036(4) Uani 0.5 1 d . . P B 1
H25A H 0.4882 1.1893 0.6977 0.043 Uiso 0.5 1 calc R U P B 1
H25B H 0.5381 1.2687 0.6643 0.043 Uiso 0.5 1 calc R U P B 1
C26 C 0.8271(11) 1.2728(8) 0.6680(7) 0.037(2) Uani 0.5 1 d . . P B 1
H26A H 0.9315 1.2805 0.6995 0.055 Uiso 0.5 1 calc R U P B 1
H26B H 0.8272 1.3335 0.6731 0.055 Uiso 0.5 1 calc R U P B 1
H26C H 0.7934 1.2288 0.6032 0.055 Uiso 0.5 1 calc R U P B 1
C27 C 0.7656(14) 1.3129(10) 0.8136(7) 0.051(3) Uani 0.5 1 d . . P B 1
H27A H 0.8745 1.3301 0.8464 0.076 Uiso 0.5 1 calc R U P B 1
H27B H 0.7020 1.2883 0.8451 0.076 Uiso 0.5 1 calc R U P B 1
H27C H 0.7502 1.3683 0.8119 0.076 Uiso 0.5 1 calc R U P B 1
C28 C 0.2233(11) 0.8343(7) 0.3854(7) 0.031(2) Uani 0.5 1 d . . P B 2
H28A H 0.1133 0.8105 0.3478 0.037 Uiso 0.5 1 calc R U P B 2
H28B H 0.2296 0.8044 0.4273 0.037 Uiso 0.5 1 calc R U P B 2
C29 C 0.3137(19) 0.8046(10) 0.3213(11) 0.029(3) Uani 0.5 1 d . . P B 2
C30 C 0.480(2) 0.8162(14) 0.3801(14) 0.038(5) Uani 0.5 1 d . . P B 2
H30A H 0.4662 0.7803 0.4163 0.046 Uiso 0.5 1 calc R U P B 2
H30B H 0.5323 0.7904 0.3379 0.046 Uiso 0.5 1 calc R U P B 2
C31 C 0.2302(16) 0.6958(11) 0.2608(9) 0.049(3) Uani 0.5 1 d . . P B 2
H31A H 0.2209 0.6644 0.3005 0.074 Uiso 0.5 1 calc R U P B 2
H31B H 0.2904 0.6740 0.2232 0.074 Uiso 0.5 1 calc R U P B 2
H31C H 0.1271 0.6812 0.2207 0.074 Uiso 0.5 1 calc R U P B 2
C32 C 0.3281(15) 0.8558(10) 0.2605(8) 0.034(3) Uani 0.5 1 d . . P B 2
H32A H 0.2255 0.8496 0.2278 0.051 Uiso 0.5 1 calc R U P B 2
H32B H 0.3742 0.8282 0.2160 0.051 Uiso 0.5 1 calc R U P B 2
H32C H 0.3936 0.9222 0.2989 0.051 Uiso 0.5 1 calc R U P B 2
C33 C 0.5305(5) 0.7417(4) 0.7972(3) 0.0280(10) Uani 1 1 d . . . . .
C34 C 0.2542(10) 0.4371(6) -0.0106(6) 0.080(2) Uani 1 1 d . . . . .
C35 C 0.3571(12) 0.4682(7) 0.0843(6) 0.105(3) Uani 1 1 d . . . . .
H35A H 0.3951 0.4197 0.0861 0.158 Uiso 1 1 calc R U . . .
H35B H 0.2991 0.4788 0.1265 0.158 Uiso 1 1 calc R U . . .
H35C H 0.4446 0.5264 0.1028 0.158 Uiso 1 1 calc R U . . .
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'
W W -5.4734 5.5774 '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
C7 W1 C1 142.48(17) . . ?
C7 W1 C3 145.24(17) . . ?
C1 W1 C3 71.82(17) . . ?
C7 W1 C2 107.45(16) . . ?
C1 W1 C2 79.95(15) . . ?
C3 W1 C2 78.9(2) . . ?
C7 W1 C6 72.88(15) . . ?
C1 W1 C6 141.11(16) . . ?
C3 W1 C6 77.47(18) . . ?
C2 W1 C6 71.12(15) . . ?
C7 W1 C4 80.34(16) . . ?
C1 W1 C4 75.40(16) . . ?
C3 W1 C4 113.6(2) . . ?
C2 W1 C4 146.45(15) . . ?
C6 W1 C4 140.39(15) . . ?
C7 W1 C33 72.62(17) . . ?
C1 W1 C33 74.08(18) . . ?
C3 W1 C33 140.13(19) . . ?
C2 W1 C33 75.31(16) . . ?
C6 W1 C33 120.69(17) . . ?
C4 W1 C33 76.26(17) . . ?
C7 W1 C5 80.16(17) . . ?
C1 W1 C5 117.47(17) . . ?
C3 W1 C5 75.2(2) . . ?
C2 W1 C5 141.29(16) . . ?
C6 W1 C5 75.48(16) . . ?
C4 W1 C5 71.55(17) . . ?
C33 W1 C5 140.67(17) . . ?
N11 Cu1 N12 92.08(16) . . ?
N11 Cu1 N9 177.34(16) . . ?
N12 Cu1 N9 90.07(15) . . ?
N11 Cu1 N10 87.96(17) . . ?
N12 Cu1 N10 159.06(16) . . ?
N9 Cu1 N10 89.48(17) . . ?
N11 Cu1 N1 95.31(16) . . ?
N12 Cu1 N1 94.67(14) . . ?
N9 Cu1 N1 86.07(16) . . ?
N10 Cu1 N1 106.18(16) . . ?
N13 Cu2 N13 180.0 . 2_566 ?
N13 Cu2 N14 92.02(15) . . ?
N13 Cu2 N14 87.98(15) 2_566 . ?
N13 Cu2 N14 87.98(15) . 2_566 ?
N13 Cu2 N14 92.02(15) 2_566 2_566 ?
N14 Cu2 N14 180.0 . 2_566 ?
N13 Cu2 N2 87.56(14) . . ?
N13 Cu2 N2 92.44(14) 2_566 . ?
N14 Cu2 N2 91.61(13) . . ?
N14 Cu2 N2 88.39(13) 2_566 . ?
Cu3 Cu3 N18 103.6(4) 2_676 2_676 ?
Cu3 Cu3 N17 80.5(3) 2_676 2_676 ?
N18 Cu3 N17 114.7(5) 2_676 2_676 ?
Cu3 Cu3 N17 69.5(3) 2_676 . ?
N18 Cu3 N17 73.9(4) 2_676 . ?
N17 Cu3 N17 150.04(13) 2_676 . ?
Cu3 Cu3 N15 113.7(3) 2_676 . ?
Cu3 Cu3 N18 47.9(3) 2_676 . ?
N18 Cu3 N18 151.52(17) 2_676 . ?
N17 Cu3 N18 66.5(4) 2_676 . ?
N17 Cu3 N18 92.3(3) . . ?
Cu3 Cu3 N16 96.1(4) 2_676 . ?
N15 Cu3 N16 89.8(4) . . ?
Cu3 Cu3 N3 135.9(2) 2_676 . ?
N18 Cu3 N3 98.3(4) 2_676 . ?
N17 Cu3 N3 123.4(3) 2_676 . ?
N17 Cu3 N3 80.8(3) . . ?
N15 Cu3 N3 95.7(3) . . ?
N18 Cu3 N3 104.0(3) . . ?
N16 Cu3 N3 117.0(4) . . ?
Cu3 Cu3 N16 59.1(3) 2_676 2_676 ?
N15 Cu3 N16 99.9(4) . 2_676 ?
N16 Cu3 N16 155.18(15) . 2_676 ?
N3 Cu3 N16 84.9(3) . 2_676 ?
C1 N1 Cu1 134.8(3) . . ?
C2 N2 Cu2 132.1(3) . . ?
C3 N3 Cu3 126.1(6) . . ?
C17 N9 Cu1 115.8(4) . . ?
C17 N9 H9A 108.3 . . ?
Cu1 N9 H9A 108.3 . . ?
C17 N9 H9B 108.3 . . ?
Cu1 N9 H9B 108.3 . . ?
H9A N9 H9B 107.4 . . ?
C13' N10 Cu1 111.9(6) . . ?
C13 N10 Cu1 123.4(4) . . ?
C13 N10 H10A 106.5 . . ?
Cu1 N10 H10A 106.5 . . ?
C13 N10 H10B 106.5 . . ?
Cu1 N10 H10B 106.5 . . ?
H10A N10 H10B 106.5 . . ?
C13' N10 H10C 113(10) . . ?
Cu1 N10 H10C 104(10) . . ?
C13' N10 H10D 98(10) . . ?
Cu1 N10 H10D 133(10) . . ?
H10C N10 H10D 96(10) . . ?
C12 N11 Cu1 121.3(3) . . ?
C12 N11 H11A 107.0 . . ?
Cu1 N11 H11A 107.0 . . ?
C12 N11 H11B 107.0 . . ?
Cu1 N11 H11B 107.0 . . ?
H11A N11 H11B 106.7 . . ?
C8 N12 Cu1 121.0(3) . . ?
C8 N12 H12A 107.1 . . ?
Cu1 N12 H12A 107.1 . . ?
C8 N12 H12B 107.1 . . ?
Cu1 N12 H12B 107.1 . . ?
H12A N12 H12B 106.8 . . ?
C18 N13 Cu2 120.6(3) . . ?
C18 N13 H13A 107.2 . . ?
Cu2 N13 H13A 107.2 . . ?
C18 N13 H13B 107.2 . . ?
Cu2 N13 H13B 107.1 . . ?
H13A N13 H13B 106.8 . . ?
C22 N14 Cu2 123.3(3) . . ?
C22 N14 H14A 106.6 . . ?
Cu2 N14 H14A 106.5 . . ?
C22 N14 H14B 106.5 . . ?
Cu2 N14 H14B 106.5 . . ?
H14A N14 H14B 106.5 . . ?
C23 N15 Cu3 114.9(7) . . ?
C23 N15 H15A 108.7 . . ?
Cu3 N15 H15A 108.5 . . ?
C23 N15 H15B 108.4 . . ?
Cu3 N15 H15B 108.6 . . ?
H15A N15 H15B 107.5 . . ?
C25 N16 Cu3 119.7(13) . . ?
C25 N16 Cu3 140.3(13) . 2_676 ?
Cu3 N16 Cu3 24.82(15) . 2_676 ?
C25 N16 H16A 107.9 . . ?
Cu3 N16 H16A 107.0 . . ?
Cu3 N16 H16A 85.0 2_676 . ?
C25 N16 H16B 108.3 . . ?
Cu3 N16 H16B 106.6 . . ?
Cu3 N16 H16B 103.1 2_676 . ?
H16A N16 H16B 106.6 . . ?
C28 N17 Cu3 108.4(6) . 2_676 ?
C28 N17 Cu3 117.7(6) . . ?
Cu3 N17 Cu3 29.96(13) 2_676 . ?
C28 N17 H17A 108.2 . . ?
Cu3 N17 H17A 135.3 2_676 . ?
Cu3 N17 H17A 108.1 . . ?
C28 N17 H17B 107.5 . . ?
Cu3 N17 H17B 85.2 2_676 . ?
Cu3 N17 H17B 107.7 . . ?
H17A N17 H17B 107.2 . . ?
C30 N18 Cu3 119.1(9) . 2_676 ?
C30 N18 Cu3 122.3(9) . . ?
Cu3 N18 Cu3 28.48(17) 2_676 . ?
C30 N18 H18A 107.0 . . ?
Cu3 N18 H18A 81.8 2_676 . ?
Cu3 N18 H18A 106.5 . . ?
C30 N18 H18B 106.4 . . ?
Cu3 N18 H18B 129.0 2_676 . ?
Cu3 N18 H18B 107.0 . . ?
H18A N18 H18B 106.7 . . ?
H2O O1 H1O1 90.0 . . ?
H1O2 O2 H2O2 107.7 . . ?
N1 C1 W1 177.2(4) . . ?
N2 C2 W1 176.0(4) . . ?
N3 C3 W1 178.9(6) . . ?
N4 C4 W1 177.8(4) . . ?
N5 C5 W1 178.2(4) . . ?
N6 C6 W1 179.1(4) . . ?
N7 C7 W1 177.9(4) . . ?
N12 C8 C9 115.0(4) . . ?
N12 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N12 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C12 109.7(4) . . ?
C8 C9 C11 111.2(4) . . ?
C12 C9 C11 111.4(4) . . ?
C8 C9 C10 106.6(4) . . ?
C12 C9 C10 107.7(4) . . ?
C11 C9 C10 110.0(5) . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C10 H10G 109.5 . . ?
H10E C10 H10G 109.5 . . ?
H10F C10 H10G 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C9 C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
C9 C11 H11E 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
N11 C12 C9 114.4(4) . . ?
N11 C12 H12C 108.7 . . ?
C9 C12 H12C 108.7 . . ?
N11 C12 H12D 108.7 . . ?
C9 C12 H12D 108.7 . . ?
H12C C12 H12D 107.6 . . ?
C14 C13 N10 113.7(6) . . ?
C14 C13 H13C 108.8 . . ?
N10 C13 H13C 108.8 . . ?
C14 C13 H13D 108.8 . . ?
N10 C13 H13D 108.8 . . ?
H13C C13 H13D 107.7 . . ?
C16' C14 C13' 115.6(8) . . ?
C16' C14 C17 100.0(7) . . ?
C13 C14 C17 108.8(6) . . ?
C13' C14 C17 112.5(6) . . ?
C13 C14 C16 109.6(6) . . ?
C17 C14 C16 109.6(5) . . ?
C16' C14 C15' 108.9(8) . . ?
C13' C14 C15' 108.2(8) . . ?
C17 C14 C15' 111.5(6) . . ?
C13 C14 C15 109.5(6) . . ?
C17 C14 C15 115.8(5) . . ?
C16 C14 C15 103.3(6) . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C14 C16 H16D 109.5 . . ?
H16C C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
H16C C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
N10 C13' C14 116.1(8) . . ?
N10 C13' H13E 108.3 . . ?
C14 C13' H13E 108.3 . . ?
N10 C13' H13F 108.3 . . ?
C14 C13' H13F 108.3 . . ?
H13E C13' H13F 107.4 . . ?
C14 C15' H15F 109.5 . . ?
C14 C15' H15G 109.5 . . ?
H15F C15' H15G 109.5 . . ?
C14 C15' H15H 109.5 . . ?
H15F C15' H15H 109.5 . . ?
H15G C15' H15H 109.5 . . ?
C14 C16' H16F 109.5 . . ?
C14 C16' H16G 109.5 . . ?
H16F C16' H16G 109.5 . . ?
C14 C16' H16H 109.5 . . ?
H16F C16' H16H 109.5 . . ?
H16G C16' H16H 109.5 . . ?
N9 C17 C14 115.0(5) . . ?
N9 C17 H17C 108.5 . . ?
C14 C17 H17C 108.5 . . ?
N9 C17 H17D 108.5 . . ?
C14 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
N13 C18 C19 113.8(4) . . ?
N13 C18 H18C 108.8 . . ?
C19 C18 H18C 108.8 . . ?
N13 C18 H18D 108.8 . . ?
C19 C18 H18D 108.8 . . ?
H18C C18 H18D 107.7 . . ?
C22 C19 C20 111.4(4) . . ?
C22 C19 C21 106.8(4) . . ?
C20 C19 C21 110.1(4) . . ?
C22 C19 C18 110.6(4) . . ?
C20 C19 C18 111.5(4) . . ?
C21 C19 C18 106.2(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N14 C22 C19 113.7(4) . . ?
N14 C22 H22A 108.8 . . ?
C19 C22 H22A 108.8 . . ?
N14 C22 H22B 108.8 . . ?
C19 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N15 C23 C24 112.0(10) . . ?
N15 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N15 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C26 114.2(13) . . ?
C25 C24 C23 109.2(14) . . ?
C26 C24 C23 110.9(12) . . ?
C25 C24 C27 108.2(13) . . ?
C26 C24 C27 107.8(12) . . ?
C23 C24 C27 106.2(11) . . ?
N16 C25 C24 116.0(19) . . ?
N16 C25 H25A 108.3 . . ?
C24 C25 H25A 108.3 . . ?
N16 C25 H25B 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N17 C28 C29 114.4(9) . . ?
N17 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
N17 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C32 C29 C28 113.4(12) . . ?
C32 C29 C31 110.6(12) . . ?
C28 C29 C31 107.7(12) . . ?
C32 C29 C30 111.6(13) . . ?
C28 C29 C30 110.1(12) . . ?
C31 C29 C30 103.0(13) . . ?
N18 C30 C29 111.0(13) . . ?
N18 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
N18 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 W1 178.5(4) . . ?
N19 C34 C35 174.6(11) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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
W1 C7 2.152(4) . ?
W1 C1 2.157(5) . ?
W1 C3 2.153(5) . ?
W1 C2 2.160(4) . ?
W1 C6 2.162(4) . ?
W1 C4 2.165(5) . ?
W1 C33 2.172(4) . ?
W1 C5 2.179(5) . ?
Cu1 N11 2.010(4) . ?
Cu1 N12 2.022(4) . ?
Cu1 N9 2.038(4) . ?
Cu1 N10 2.053(4) . ?
Cu1 N1 2.323(4) . ?
Cu2 N13 2.030(4) . ?
Cu2 N13 2.030(4) 2_566 ?
Cu2 N14 2.034(3) . ?
Cu2 N14 2.034(3) 2_566 ?
Cu2 N2 2.553(4) . ?
Cu3 Cu3 1.012(3) 2_676 ?
Cu3 N18 1.574(9) 2_676 ?
Cu3 N17 1.898(7) 2_676 ?
Cu3 N17 1.998(7) . ?
Cu3 N15 2.033(8) . ?
Cu3 N18 2.062(9) . ?
Cu3 N16 2.068(11) . ?
Cu3 N3 2.341(6) . ?
Cu3 N16 2.397(12) 2_676 ?
N1 C1 1.163(6) . ?
N2 C2 1.146(6) . ?
N3 C3 1.129(8) . ?
N4 C4 1.150(6) . ?
N5 C5 1.144(6) . ?
N6 C6 1.160(6) . ?
N7 C7 1.137(6) . ?
N8 C33 1.145(6) . ?
N9 C17 1.472(7) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N10 C13' 1.463(13) . ?
N10 C13 1.519(9) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 H10C 0.82(16) . ?
N10 H10D 0.67(17) . ?
N11 C12 1.476(6) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N12 C8 1.483(6) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N13 C18 1.483(6) . ?
N13 H13A 0.9000 . ?
N13 H13B 0.9000 . ?
N14 C22 1.481(6) . ?
N14 H14A 0.9000 . ?
N14 H14B 0.9000 . ?
N15 C23 1.473(16) . ?
N15 H15A 0.9000 . ?
N15 H15B 0.9000 . ?
N16 C25 1.462(16) . ?
N16 Cu3 2.397(12) 2_676 ?
N16 H16A 0.9000 . ?
N16 H16B 0.9000 . ?
N17 C28 1.477(12) . ?
N17 Cu3 1.898(7) 2_676 ?
N17 H17A 0.9000 . ?
N17 H17B 0.9000 . ?
N18 C30 1.49(2) . ?
N18 Cu3 1.574(9) 2_676 ?
N18 H18A 0.9000 . ?
N18 H18B 0.9000 . ?
N19 C34 1.130(10) . ?
O1 H2O 0.8500 . ?
O1 H1O1 0.8501 . ?
O2 H1O2 0.8500 . ?
O2 H2O2 0.8500 . ?
C8 C9 1.523(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12 1.527(7) . ?
C9 C11 1.530(7) . ?
C9 C10 1.532(7) . ?
C10 H10E 0.9600 . ?
C10 H10F 0.9600 . ?
C10 H10G 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C14 1.477(10) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14 C16' 1.471(13) . ?
C14 C13' 1.493(12) . ?
C14 C17 1.508(7) . ?
C14 C16 1.532(10) . ?
C14 C15' 1.601(13) . ?
C14 C15 1.612(9) . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C13' H13E 0.9700 . ?
C13' H13F 0.9700 . ?
C15' H15F 0.9600 . ?
C15' H15G 0.9600 . ?
C15' H15H 0.9600 . ?
C16' H16F 0.9600 . ?
C16' H16G 0.9600 . ?
C16' H16H 0.9600 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 C19 1.530(7) . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C19 C22 1.529(7) . ?
C19 C20 1.526(7) . ?
C19 C21 1.532(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.548(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.48(3) . ?
C24 C26 1.488(17) . ?
C24 C27 1.554(18) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
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 1.511(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C32 1.51(2) . ?
C29 C31 1.539(15) . ?
C29 C30 1.58(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C35 1.460(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
