#------------------------------------------------------------------------------
#$Date: 2020-03-21 04:53:02 +0200 (Sat, 21 Mar 2020) $
#$Revision: 249597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240146.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_7240146
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_moiety         2(C32H39CuFeN12),2(C1.5H3.5N0.5O0.5),5(H2O)
_chemical_formula_sum            'C33.5 H47.5 Cu Fe N12.5 O3'
_chemical_formula_weight         792.74
_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                101.737(9)
_cell_angle_beta                 110.012(11)
_cell_angle_gamma                104.303(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7106(14)
_cell_length_b                   14.7097(15)
_cell_length_c                   16.8351(19)
_cell_measurement_reflns_used    2712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.129
_cell_measurement_theta_min      2.782
_cell_volume                     2504.9(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13935
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.105
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS '(Bruker,  2004)'
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1959P)²+3.2608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2593
_refine_ls_wR_factor_ref         0.3082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5357
_reflns_number_total             8748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00235f2.cif
_cod_data_source_block           Febbp-Cu
_cod_original_cell_volume        2504.9(5)
_cod_original_formula_sum        'C33.50 H47.50 Cu Fe N12.50 O3'
_cod_database_code               7240146
_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   0.768
_shelx_estimated_absorpt_t_max   0.846
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
Cu1 Cu 0.5000 0.5000 0.5000 0.0393(4) Uani 1 2 d S . P . .
Cu2 Cu 0.0000 0.0000 0.0000 0.0454(4) Uani 1 2 d S . P . .
Fe1 Fe 0.07521(9) 0.23695(7) 0.29257(6) 0.0313(3) Uani 1 1 d . . . . .
O1 O 0.5597(6) 0.3360(5) 0.2919(4) 0.0744(19) Uani 1 1 d . . . . .
H1O1 H 0.5011 0.2892 0.2465 0.089 Uiso 1 1 d R U . . .
H2O1 H 0.6272 0.3517 0.2819 0.089 Uiso 1 1 d R U . . .
O2 O 0.6769(18) 0.5963(12) 0.3100(14) 0.106(6) Uani 0.5 1 d . . P . .
O4 O 0.3975(9) 0.1447(7) 0.1196(8) 0.151(4) Uani 1 1 d . . . . .
H1O4 H 0.4440 0.1092 0.1325 0.182 Uiso 1 1 d R U . . .
H2O4 H 0.4139 0.1685 0.0811 0.182 Uiso 1 1 d R U . . .
O6 O 0.392(3) 0.425(2) 0.1159(18) 0.098(11) Uani 0.25 1 d . . P . .
H1O6 H 0.4432 0.4845 0.1439 0.118 Uiso 0.25 1 d R U P . .
H2O6 H 0.3158 0.4269 0.0929 0.118 Uiso 0.25 1 d R U P . .
O8 O 0.5446(16) 0.1468(15) 0.0636(13) 0.055(6) Uani 0.25 1 d . . P . .
N1 N 0.2620(7) 0.4155(5) 0.4617(4) 0.0615(18) Uani 1 1 d . . . . .
N2 N -0.0851(7) 0.0619(5) 0.1138(4) 0.0605(18) Uani 1 1 d . . . . .
N3 N 0.2682(6) 0.3043(5) 0.2125(4) 0.0504(15) Uani 1 1 d . . . . .
N4 N -0.0450(5) 0.1952(4) 0.3453(3) 0.0354(12) Uani 1 1 d . . . . .
N5 N 0.1495(5) 0.1487(4) 0.3464(3) 0.0372(13) Uani 1 1 d . . . . .
N6 N 0.1296(6) 0.0403(5) 0.4254(4) 0.0505(16) Uani 1 1 d . . . . .
N7 N -0.0388(5) 0.3102(4) 0.2531(3) 0.0350(12) Uani 1 1 d . . . . .
N8 N -0.2223(6) 0.3424(5) 0.2498(4) 0.0497(16) Uani 1 1 d . . . . .
N9 N 0.4598(6) 0.5113(5) 0.3755(4) 0.0469(15) Uani 1 1 d . . . . .
H9A H 0.5344 0.5438 0.3750 0.056 Uiso 1 1 calc R U . . .
H9B H 0.4318 0.4504 0.3381 0.056 Uiso 1 1 calc R U . . .
N10 N 0.4846(6) 0.6344(4) 0.5433(4) 0.0452(14) Uani 1 1 d . . . . .
H10A H 0.4704 0.6373 0.5923 0.054 Uiso 1 1 calc R U . . .
H10B H 0.5609 0.6805 0.5593 0.054 Uiso 1 1 calc R U . . .
N11 N 0.1557(6) 0.0016(5) 0.1018(4) 0.0565(17) Uani 1 1 d . . . . .
H11A H 0.2242 0.0486 0.1061 0.068 Uiso 1 1 calc R U . . .
H11B H 0.1448 0.0208 0.1515 0.068 Uiso 1 1 calc R U . . .
N12 N -0.1017(6) -0.1400(5) -0.0107(4) 0.0545(17) Uani 1 1 d . . . . .
H12A H -0.1412 -0.1341 0.0259 0.065 Uiso 1 1 calc R U . . .
H12B H -0.1635 -0.1670 -0.0658 0.065 Uiso 1 1 calc R U . . .
N13 N 0.876(2) 0.6187(17) 0.3659(13) 0.083(6) Uani 0.5 1 d . . P . .
C1 C 0.1897(7) 0.3500(5) 0.4011(4) 0.0390(16) Uani 1 1 d . . . . .
C2 C -0.0292(7) 0.1272(5) 0.1807(4) 0.0380(15) Uani 1 1 d . . . . .
C3 C 0.1962(7) 0.2794(5) 0.2420(4) 0.0375(15) Uani 1 1 d . . . . .
C4 C -0.1425(7) 0.2301(5) 0.3331(4) 0.0423(16) Uani 1 1 d . . . . .
C5 C -0.2304(8) 0.1998(6) 0.3683(6) 0.057(2) Uani 1 1 d . . . . .
H5A H -0.2998 0.2224 0.3596 0.068 Uiso 1 1 calc R U . . .
C6 C -0.2130(9) 0.1361(8) 0.4159(6) 0.070(3) Uani 1 1 d . . . . .
H6 H -0.2714 0.1153 0.4401 0.084 Uiso 1 1 calc R U . . .
C7 C -0.1121(8) 0.1018(7) 0.4291(6) 0.063(2) Uani 1 1 d . . . . .
H7 H -0.1008 0.0590 0.4625 0.076 Uiso 1 1 calc R U . . .
C8 C -0.0264(7) 0.1323(5) 0.3916(4) 0.0414(16) Uani 1 1 d . . . . .
C9 C 0.0864(7) 0.1046(5) 0.3919(5) 0.0432(17) Uani 1 1 d . . . . .
C10 C 0.2452(6) 0.1083(5) 0.3524(4) 0.0364(15) Uani 1 1 d . . . . .
C11 C 0.2317(8) 0.0416(5) 0.4013(5) 0.0461(17) Uani 1 1 d . . . . .
C12 C 0.3162(8) -0.0132(6) 0.4172(5) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.3098 -0.0569 0.4497 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4091(8) 0.0003(6) 0.3828(5) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.4650 -0.0355 0.3922 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4209(7) 0.0656(6) 0.3348(5) 0.0492(18) Uani 1 1 d . . . . .
H14 H 0.4839 0.0722 0.3125 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3395(7) 0.1223(5) 0.3191(4) 0.0405(16) Uani 1 1 d . . . . .
H15 H 0.3485 0.1670 0.2878 0.049 Uiso 1 1 calc R U . . .
C16 C -0.1400(7) 0.2960(5) 0.2790(4) 0.0385(16) Uani 1 1 d . . . . .
C17 C -0.0569(7) 0.3738(5) 0.2046(4) 0.0406(16) Uani 1 1 d . . . . .
C18 C -0.1726(8) 0.3920(6) 0.2024(5) 0.0478(18) Uani 1 1 d . . . . .
C19 C -0.2153(10) 0.4531(8) 0.1565(6) 0.073(3) Uani 1 1 d . . . . .
H19 H -0.2895 0.4665 0.1550 0.087 Uiso 1 1 calc R U . . .
C20 C -0.1475(11) 0.4936(8) 0.1133(7) 0.077(3) Uani 1 1 d . . . . .
H20 H -0.1768 0.5340 0.0814 0.093 Uiso 1 1 calc R U . . .
C21 C -0.0362(10) 0.4758(7) 0.1161(6) 0.067(2) Uani 1 1 d . . . . .
H21 H 0.0078 0.5051 0.0861 0.081 Uiso 1 1 calc R U . . .
C22 C 0.0123(8) 0.4167(6) 0.1615(5) 0.0473(18) Uani 1 1 d . . . . .
H22 H 0.0880 0.4058 0.1632 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3670(9) 0.5586(6) 0.3382(5) 0.058(2) Uani 1 1 d . . . . .
H23A H 0.2814 0.5175 0.3281 0.069 Uiso 1 1 calc R U . . .
H23B H 0.3652 0.5616 0.2808 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3960(9) 0.6620(6) 0.3962(5) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.2915(13) 0.6988(9) 0.3431(7) 0.107(4) Uani 1 1 d . . . . .
H25A H 0.2985 0.7014 0.2884 0.161 Uiso 1 1 calc R U . . .
H25B H 0.3033 0.7636 0.3777 0.161 Uiso 1 1 calc R U . . .
H25C H 0.2074 0.6543 0.3302 0.161 Uiso 1 1 calc R U . . .
C26 C 0.5310(11) 0.7294(7) 0.4113(7) 0.084(3) Uani 1 1 d . . . . .
H26A H 0.5963 0.7069 0.4450 0.126 Uiso 1 1 calc R U . . .
H26B H 0.5461 0.7962 0.4434 0.126 Uiso 1 1 calc R U . . .
H26C H 0.5344 0.7270 0.3547 0.126 Uiso 1 1 calc R U . . .
C27 C 0.3846(8) 0.6616(6) 0.4818(5) 0.055(2) Uani 1 1 d . . . . .
H27A H 0.3891 0.7270 0.5117 0.066 Uiso 1 1 calc R U . . .
H27B H 0.3002 0.6156 0.4684 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1897(10) -0.0868(7) 0.1018(7) 0.074(3) Uani 1 1 d . . . . .
H28A H 0.2669 -0.0721 0.1553 0.089 Uiso 1 1 calc R U . . .
H28B H 0.2095 -0.1066 0.0509 0.089 Uiso 1 1 calc R U . . .
C29 C 0.0383(14) -0.1475(9) 0.1723(7) 0.113(5) Uani 1 1 d . . . . .
H29A H 0.1088 -0.1343 0.2283 0.170 Uiso 1 1 calc R U . . .
H29B H -0.0343 -0.2016 0.1646 0.170 Uiso 1 1 calc R U . . .
H29C H 0.0142 -0.0897 0.1716 0.170 Uiso 1 1 calc R U . . .
C30 C 0.0792(11) -0.1738(7) 0.0981(6) 0.079(3) Uani 1 1 d . . . . .
C31 C 0.1281(17) -0.2613(9) 0.1023(10) 0.151(7) Uani 1 1 d . . . . .
H31A H 0.1348 -0.2872 0.0476 0.227 Uiso 1 1 calc R U . . .
H31B H 0.0684 -0.3121 0.1108 0.227 Uiso 1 1 calc R U . . .
H31C H 0.2116 -0.2393 0.1511 0.227 Uiso 1 1 calc R U . . .
C32 C -0.0374(10) -0.2106(6) 0.0069(6) 0.071(3) Uani 1 1 d . . . . .
H32A H -0.0080 -0.2281 -0.0395 0.085 Uiso 1 1 calc R U . . .
H32B H -0.0999 -0.2702 0.0034 0.085 Uiso 1 1 calc R U . . .
C34 C 0.921(3) 0.689(3) 0.347(2) 0.136(13) Uani 0.5 1 d . . P . .
H34A H 0.9052 0.6688 0.2847 0.204 Uiso 0.5 1 calc R U P . .
H34B H 1.0128 0.7174 0.3822 0.204 Uiso 0.5 1 calc R U P . .
H34C H 0.8815 0.7374 0.3573 0.204 Uiso 0.5 1 calc R U P . .
C35 C 0.963(3) 0.587(2) 0.4087(17) 0.140(14) Uani 0.5 1 d . . P . .
H35A H 0.9227 0.5215 0.4089 0.211 Uiso 0.5 1 calc R U P . .
H35B H 1.0109 0.6303 0.4689 0.211 Uiso 0.5 1 calc R U P . .
H35C H 1.0214 0.5843 0.3802 0.211 Uiso 0.5 1 calc R U P . .
C36 C 0.761(2) 0.5756(18) 0.3463(14) 0.079(7) Uani 0.5 1 d . . P . .
H36 H 0.7424 0.5196 0.3635 0.095 Uiso 0.5 1 calc R U P . .
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
N9 Cu1 N9 180.0 . 2_666 ?
N9 Cu1 N10 91.0(2) . . ?
N9 Cu1 N10 89.0(2) 2_666 . ?
N9 Cu1 N10 89.0(2) . 2_666 ?
N9 Cu1 N10 91.0(2) 2_666 2_666 ?
N10 Cu1 N10 180.0 . 2_666 ?
N9 Cu1 N1 92.0(2) . . ?
N9 Cu1 N1 88.0(2) 2_666 . ?
N10 Cu1 N1 90.2(2) . . ?
N10 Cu1 N1 89.8(2) 2_666 . ?
N11 Cu2 N11 180.0 . 2 ?
N11 Cu2 N12 89.1(3) . 2 ?
N11 Cu2 N12 90.9(3) 2 2 ?
N11 Cu2 N12 90.9(3) . . ?
N11 Cu2 N12 89.1(3) 2 . ?
N12 Cu2 N12 180.0 2 . ?
N11 Cu2 N2 88.4(3) . . ?
N11 Cu2 N2 91.6(3) 2 . ?
N12 Cu2 N2 93.1(2) 2 . ?
N12 Cu2 N2 86.9(2) . . ?
C3 Fe1 N5 98.5(3) . . ?
C3 Fe1 N7 99.5(2) . . ?
N5 Fe1 N7 161.9(2) . . ?
C3 Fe1 N4 179.2(3) . . ?
N5 Fe1 N4 81.2(2) . . ?
N7 Fe1 N4 80.7(2) . . ?
C3 Fe1 C2 88.0(3) . . ?
N5 Fe1 C2 89.7(3) . . ?
N7 Fe1 C2 90.1(3) . . ?
N4 Fe1 C2 92.8(2) . . ?
C3 Fe1 C1 87.6(3) . . ?
N5 Fe1 C1 90.7(3) . . ?
N7 Fe1 C1 90.8(3) . . ?
N4 Fe1 C1 91.6(2) . . ?
C2 Fe1 C1 175.6(3) . . ?
H1O1 O1 H2O1 107.7 . . ?
H1O4 O4 H2O4 107.7 . . ?
H1O6 O6 H2O6 107.7 . . ?
C1 N1 Cu1 127.2(6) . . ?
C2 N2 Cu2 128.1(6) . . ?
C8 N4 C4 123.1(6) . . ?
C8 N4 Fe1 118.4(5) . . ?
C4 N4 Fe1 118.6(5) . . ?
C10 N5 C9 103.9(5) . . ?
C10 N5 Fe1 141.3(5) . . ?
C9 N5 Fe1 114.7(4) . . ?
C9 N6 C11 102.5(6) . . ?
C17 N7 C16 103.9(5) . . ?
C17 N7 Fe1 141.4(5) . . ?
C16 N7 Fe1 114.7(4) . . ?
C16 N8 C18 103.5(6) . . ?
C23 N9 Cu1 120.4(5) . . ?
C23 N9 H9A 107.2 . . ?
Cu1 N9 H9A 107.2 . . ?
C23 N9 H9B 107.2 . . ?
Cu1 N9 H9B 107.2 . . ?
H9A N9 H9B 106.9 . . ?
C27 N10 Cu1 118.2(4) . . ?
C27 N10 H10A 107.8 . . ?
Cu1 N10 H10A 107.8 . . ?
C27 N10 H10B 107.8 . . ?
Cu1 N10 H10B 107.8 . . ?
H10A N10 H10B 107.1 . . ?
C28 N11 Cu2 120.8(5) . . ?
C28 N11 H11A 107.1 . . ?
Cu2 N11 H11A 107.1 . . ?
C28 N11 H11B 107.1 . . ?
Cu2 N11 H11B 107.1 . . ?
H11A N11 H11B 106.8 . . ?
C32 N12 Cu2 120.9(6) . . ?
C32 N12 H12A 107.1 . . ?
Cu2 N12 H12A 107.1 . . ?
C32 N12 H12B 107.1 . . ?
Cu2 N12 H12B 107.1 . . ?
H12A N12 H12B 106.8 . . ?
C36 N13 C35 120(3) . . ?
C36 N13 C34 127(3) . . ?
C35 N13 C34 112(3) . . ?
N1 C1 Fe1 175.5(6) . . ?
N2 C2 Fe1 176.3(6) . . ?
N3 C3 Fe1 179.6(7) . . ?
N4 C4 C5 119.4(7) . . ?
N4 C4 C16 111.2(6) . . ?
C5 C4 C16 129.4(7) . . ?
C6 C5 C4 118.5(8) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
C5 C6 C7 121.7(8) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 118.6(8) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N4 C8 C7 118.7(7) . . ?
N4 C8 C9 111.0(6) . . ?
C7 C8 C9 130.2(7) . . ?
N6 C9 N5 116.6(6) . . ?
N6 C9 C8 128.6(7) . . ?
N5 C9 C8 114.7(6) . . ?
N5 C10 C15 131.5(6) . . ?
N5 C10 C11 106.3(6) . . ?
C15 C10 C11 122.2(6) . . ?
N6 C11 C12 129.8(7) . . ?
N6 C11 C10 110.7(6) . . ?
C12 C11 C10 119.5(7) . . ?
C13 C12 C11 117.9(7) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 121.9(7) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 121.5(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 117.0(7) . . ?
C10 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
N8 C16 N7 115.8(6) . . ?
N8 C16 C4 129.4(6) . . ?
N7 C16 C4 114.8(6) . . ?
N7 C17 C22 132.1(7) . . ?
N7 C17 C18 106.7(6) . . ?
C22 C17 C18 121.2(6) . . ?
N8 C18 C19 130.6(8) . . ?
N8 C18 C17 110.1(6) . . ?
C19 C18 C17 119.2(7) . . ?
C20 C19 C18 119.0(8) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.2(8) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 122.6(8) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C17 116.7(7) . . ?
C21 C22 H22 121.6 . . ?
C17 C22 H22 121.6 . . ?
N9 C23 C24 114.4(7) . . ?
N9 C23 H23A 108.7 . . ?
C24 C23 H23A 108.6 . . ?
N9 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C27 C24 C23 111.7(7) . . ?
C27 C24 C25 108.0(8) . . ?
C23 C24 C25 105.7(7) . . ?
C27 C24 C26 112.2(7) . . ?
C23 C24 C26 109.5(8) . . ?
C25 C24 C26 109.5(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
N10 C27 C24 114.6(6) . . ?
N10 C27 H27A 108.6 . . ?
C24 C27 H27A 108.6 . . ?
N10 C27 H27B 108.6 . . ?
C24 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
N11 C28 C30 112.2(8) . . ?
N11 C28 H28A 109.2 . . ?
C30 C28 H28A 109.2 . . ?
N11 C28 H28B 109.2 . . ?
C30 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C32 110.7(10) . . ?
C29 C30 C31 110.4(10) . . ?
C32 C30 C31 105.0(9) . . ?
C29 C30 C28 112.5(9) . . ?
C32 C30 C28 110.5(8) . . ?
C31 C30 C28 107.5(11) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N12 C32 C30 114.6(7) . . ?
N12 C32 H32A 108.6 . . ?
C30 C32 H32A 108.6 . . ?
N12 C32 H32B 108.6 . . ?
C30 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
N13 C34 H34A 109.5 . . ?
N13 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
N13 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N13 C35 H35A 109.4 . . ?
N13 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N13 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 N13 127(3) . . ?
O2 C36 H36 116.4 . . ?
N13 C36 H36 116.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N9 2.036(6) . ?
Cu1 N9 2.036(6) 2_666 ?
Cu1 N10 2.038(5) . ?
Cu1 N10 2.038(5) 2_666 ?
Cu1 N1 2.542(7) . ?
Cu2 N11 2.021(6) . ?
Cu2 N11 2.021(6) 2 ?
Cu2 N12 2.045(7) 2 ?
Cu2 N12 2.045(7) . ?
Cu2 N2 2.557(7) . ?
Fe1 C3 1.930(7) . ?
Fe1 N5 1.939(5) . ?
Fe1 N7 1.945(5) . ?
Fe1 N4 1.949(5) . ?
Fe1 C2 1.965(7) . ?
Fe1 C1 1.971(7) . ?
O1 H1O1 0.8500 . ?
O1 H2O1 0.8501 . ?
O2 C36 1.12(3) . ?
O4 H1O4 0.8499 . ?
O4 H2O4 0.8501 . ?
O6 H1O6 0.8500 . ?
O6 H2O6 0.8500 . ?
N1 C1 1.136(9) . ?
N2 C2 1.168(9) . ?
N3 C3 1.141(9) . ?
N4 C8 1.337(9) . ?
N4 C4 1.335(9) . ?
N5 C10 1.376(8) . ?
N5 C9 1.381(9) . ?
N6 C9 1.313(9) . ?
N6 C11 1.385(10) . ?
N7 C17 1.370(8) . ?
N7 C16 1.380(8) . ?
N8 C16 1.331(9) . ?
N8 C18 1.361(10) . ?
N9 C23 1.464(9) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N10 C27 1.475(9) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N11 C28 1.451(10) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N12 C32 1.446(11) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N13 C36 1.23(3) . ?
N13 C35 1.29(4) . ?
N13 C34 1.20(4) . ?
C4 C5 1.381(10) . ?
C4 C16 1.460(10) . ?
C5 C6 1.361(12) . ?
C5 H5A 0.9300 . ?
C6 C7 1.364(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.474(10) . ?
C10 C15 1.391(9) . ?
C10 C11 1.417(10) . ?
C11 C12 1.414(10) . ?
C12 C13 1.389(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C22 1.385(10) . ?
C17 C18 1.434(10) . ?
C18 C19 1.377(11) . ?
C19 C20 1.360(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.516(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C27 1.492(12) . ?
C24 C25 1.537(12) . ?
C24 C26 1.549(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C30 1.552(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.499(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.542(12) . ?
C30 C31 1.537(14) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
