#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:06:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179362 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/59/4325907.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_4325907
loop_
_publ_author_name
'Curtis M. Zaleski'
'Choong-Sun Lim'
'Annabel D. Cutland-Van Noord'
'Jeff W. Kampf'
'Vincent L. Pecoraro'
_publ_section_title
;
 Effects of the Central Lanthanide Ion Crystal Radius on the
 15-MCCuII(N)pheHA-5 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7707
_journal_page_last               7717
_journal_paper_doi               10.1021/ic200740h
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C90 H100 Cu10 Ho2 N26 O38'
_chemical_formula_weight         3119.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.518(7)
_cell_length_b                   35.119(9)
_cell_length_c                   14.606(4)
_cell_measurement_reflns_used    7574
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.37
_cell_volume                     12576(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            123077
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             6200
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.043(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1527
_refine_ls_number_reflns         21885
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0762P)²+134.7152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                18719
_reflns_number_total             21885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200740h_si_001_11.cif
_cod_data_source_block           Ho-2
_cod_original_cell_volume        12577(6)
_cod_database_code               4325907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ho1 Ho 0.09439(3) 0.401277(17) 0.11210(5) 0.04790(16) Uani 1 1 d .
Ho2 Ho 0.02062(3) 0.09297(2) 0.34567(7) 0.0580(2) Uani 1 1 d .
Cu1 Cu 0.04484(8) 0.38775(6) -0.13620(15) 0.0693(5) Uani 1 1 d .
Cu2 Cu 0.21303(7) 0.36451(4) -0.03030(11) 0.0440(4) Uani 1 1 d .
Cu3 Cu 0.22418(7) 0.41724(7) 0.25492(14) 0.0727(7) Uani 1 1 d .
Cu4 Cu 0.04989(7) 0.43074(6) 0.35298(16) 0.0631(5) Uani 1 1 d .
Cu5 Cu -0.05349(8) 0.44075(6) 0.0944(2) 0.0867(8) Uani 1 1 d .
Cu6 Cu 0.07378(8) 0.08552(7) 0.09732(17) 0.0689(6) Uani 1 1 d .
Cu7 Cu -0.10058(7) 0.10867(5) 0.18307(11) 0.0491(4) Uani 1 1 d .
Cu8 Cu -0.11063(7) 0.09780(8) 0.49193(13) 0.0762(6) Uani 1 1 d .
Cu9 Cu 0.06097(8) 0.08104(7) 0.60104(16) 0.0792(7) Uani 1 1 d .
Cu10 Cu 0.17632(8) 0.07232(6) 0.35772(18) 0.0786(7) Uani 1 1 d .
O1 O 0.0932(5) 0.3602(4) -0.2099(8) 0.079(3) Uani 1 1 d .
O2 O 0.0980(4) 0.3824(3) -0.0407(7) 0.058(2) Uani 1 1 d .
O3 O 0.2784(4) 0.3601(3) 0.0369(5) 0.046(2) Uani 1 1 d .
O4 O 0.1878(3) 0.3961(2) 0.0704(6) 0.045(2) Uani 1 1 d .
O5 O 0.2100(4) 0.4190(6) 0.3820(10) 0.143(8) Uani 1 1 d .
O6 O 0.1470(3) 0.4161(4) 0.2426(8) 0.074(4) Uani 1 1 d .
O7 O -0.0248(5) 0.4513(3) 0.3570(12) 0.088(5) Uani 1 1 d .
O8 O 0.0385(4) 0.4352(3) 0.2186(8) 0.065(3) Uani 1 1 d .
O9 O -0.0900(5) 0.4324(4) -0.0096(17) 0.159(10) Uani 1 1 d .
O10 O 0.0084(4) 0.4156(3) 0.0442(9) 0.067(3) Uani 1 1 d .
O11 O 0.0250(4) 0.1028(4) 0.0082(8) 0.086(4) Uani 1 1 d .
O12 O 0.0158(4) 0.0934(3) 0.1851(6) 0.056(2) Uani 1 1 d .
O13 O -0.1675(4) 0.1221(3) 0.2423(6) 0.052(2) Uani 1 1 d .
O14 O -0.0713(4) 0.0977(4) 0.3041(6) 0.070(3) Uani 1 1 d .
O15 O -0.0982(4) 0.0994(4) 0.6233(7) 0.074(3) Uani 1 1 d .
O16 O -0.0337(4) 0.0893(3) 0.4824(7) 0.061(3) Uani 1 1 d .
O17 O 0.1378(4) 0.0844(4) 0.6253(10) 0.087(4) Uani 1 1 d .
O18 O 0.0800(4) 0.0831(3) 0.4737(8) 0.077(3) Uani 1 1 d .
O19 O 0.2129(5) 0.0722(3) 0.2451(11) 0.094(5) Uani 1 1 d .
O20 O 0.1090(4) 0.0744(3) 0.2882(8) 0.072(3) Uani 1 1 d .
O100 O 0.1101(4) 0.4625(3) 0.0468(9) 0.074(3) Uani 1 1 d .
O101 O 0.1188(7) 0.3348(4) 0.1415(15) 0.124(6) Uani 1 1 d .
O102 O 0.0447(5) 0.3520(4) 0.1931(13) 0.110(6) Uani 1 1 d .
O103 O 0.0680(8) 0.2907(4) 0.2006(13) 0.125(6) Uani 1 1 d .
O104 O 0.0185(5) 0.3642(4) 0.3750(10) 0.095(4) Uani 1 1 d .
O200 O 0.0071(5) 0.0305(3) 0.3430(8) 0.072(3) Uani 1 1 d D
O202 O -0.0007(5) 0.1588(3) 0.3809(13) 0.108(5) Uani 1 1 d .
O203 O 0.0507(5) 0.2066(3) 0.3542(8) 0.076(3) Uani 1 1 d .
N1 N 0.2313(5) 0.3355(3) -0.1465(7) 0.059(3) Uani 1 1 d .
H1A H 0.2566 0.3488 -0.1802 0.070 Uiso 1 1 calc R
H1B H 0.2459 0.3121 -0.1320 0.070 Uiso 1 1 calc R
N2 N 0.1420(5) 0.3639(4) -0.0782(8) 0.059(3) Uani 1 1 d .
N3 N 0.3070(4) 0.4107(4) 0.2474(8) 0.057(3) Uani 1 1 d .
H3C H 0.3232 0.4314 0.2201 0.069 Uiso 1 1 calc R
H3D H 0.3220 0.4071 0.3045 0.069 Uiso 1 1 calc R
N4 N 0.2284(4) 0.3967(3) 0.1350(8) 0.050(3) Uani 1 1 d .
N5 N 0.0731(6) 0.4319(6) 0.4807(11) 0.101(6) Uani 1 1 d .
H5A H 0.0646 0.4554 0.5047 0.121 Uiso 1 1 calc R
H5B H 0.0534 0.4140 0.5127 0.121 Uiso 1 1 calc R
N6 N 0.1246(5) 0.4206(5) 0.3277(9) 0.080(5) Uani 1 1 d .
N7 N -0.1116(6) 0.4685(5) 0.1591(11) 0.112(7) Uani 1 1 d .
H7A H -0.1099 0.4940 0.1452 0.134 Uiso 1 1 calc R
H7B H -0.1452 0.4594 0.1415 0.134 Uiso 1 1 calc R
N8 N -0.0154(5) 0.4461(4) 0.2067(11) 0.075(4) Uani 1 1 d .
N9 N -0.0115(6) 0.4011(5) -0.2270(11) 0.090(5) Uani 1 1 d .
H9A H -0.0023 0.4233 -0.2568 0.108 Uiso 1 1 calc R
H9B H -0.0150 0.3820 -0.2697 0.108 Uiso 1 1 calc R
N10 N -0.0047(4) 0.4088(3) -0.0512(11) 0.072(4) Uani 1 1 d .
N11 N -0.1221(5) 0.1097(4) 0.0535(9) 0.065(4) Uani 1 1 d .
H11A H -0.1361 0.0864 0.0363 0.078 Uiso 1 1 calc R
H11B H -0.1482 0.1280 0.0438 0.078 Uiso 1 1 calc R
N12 N -0.0303(5) 0.1018(3) 0.1370(8) 0.053(3) Uani 1 1 d .
N13 N -0.1897(5) 0.1065(5) 0.4842(9) 0.082(5) Uani 1 1 d .
H13A H -0.2077 0.0839 0.4940 0.099 Uiso 1 1 calc R
H13B H -0.2000 0.1232 0.5296 0.099 Uiso 1 1 calc R
N14 N -0.1165(5) 0.1035(4) 0.3609(9) 0.075(4) Uani 1 1 d .
N15 N 0.0308(8) 0.0736(6) 0.7226(12) 0.110(6) Uani 1 1 d .
H15A H 0.0262 0.0480 0.7331 0.132 Uiso 1 1 calc R
H15B H 0.0549 0.0828 0.7655 0.132 Uiso 1 1 calc R
N16 N -0.0159(6) 0.0876(4) 0.5737(10) 0.077(4) Uani 1 1 d .
N17 N 0.2377(6) 0.0643(5) 0.4427(13) 0.091(5) Uani 1 1 d .
H17A H 0.2462 0.0389 0.4450 0.109 Uiso 1 1 calc R
H17B H 0.2678 0.0773 0.4219 0.109 Uiso 1 1 calc R
N18 N 0.1359(5) 0.0802(4) 0.4675(12) 0.082(5) Uani 1 1 d .
N19 N 0.1383(6) 0.0725(4) 0.0213(12) 0.083(5) Uani 1 1 d .
H19A H 0.1348 0.0481 -0.0008 0.100 Uiso 1 1 calc R
H19B H 0.1404 0.0888 -0.0278 0.100 Uiso 1 1 calc R
N20 N 0.1239(6) 0.0758(4) 0.1946(10) 0.072(4) Uani 1 1 d .
N100 N 0.0767(7) 0.3262(4) 0.1720(12) 0.077(4) Uani 1 1 d .
N200 N 0.0410(5) 0.1723(4) 0.3536(9) 0.059(3) Uani 1 1 d .
N201 N 0.0000 0.0000 0.3006(12) 0.100(14) Uani 0.50 2 d D
O201 O 0.0000 0.0000 0.2169(10) 0.090(16) Uiso 0.50 2 d D
C1 C 0.1365(6) 0.3536(5) -0.1630(10) 0.065(4) Uani 1 1 d .
C2 C 0.1801(7) 0.3302(5) -0.2014(9) 0.064(4) Uani 1 1 d .
H2 H 0.1870 0.3382 -0.2661 0.077 Uiso 1 1 calc R
C3 C 0.1599(9) 0.2886(5) -0.2004(13) 0.089(7) Uani 1 1 d .
H3A H 0.1537 0.2807 -0.1362 0.107 Uiso 1 1 calc R
H3B H 0.1244 0.2872 -0.2328 0.107 Uiso 1 1 calc R
C4 C 0.1996(6) 0.2609(4) -0.2451(10) 0.061(4) Uani 1 1 d .
C5 C 0.2066(6) 0.2594(4) -0.3375(11) 0.055(3) Uani 1 1 d .
H5 H 0.1860 0.2766 -0.3739 0.066 Uiso 1 1 calc R
C6 C 0.2415(9) 0.2344(6) -0.3824(19) 0.106(8) Uani 1 1 d .
H6 H 0.2450 0.2347 -0.4471 0.128 Uiso 1 1 calc R
C7 C 0.2715(12) 0.2087(8) -0.328(4) 0.18(2) Uani 1 1 d .
H7 H 0.2953 0.1909 -0.3560 0.213 Uiso 1 1 calc R
C8 C 0.2672(19) 0.2089(9) -0.242(4) 0.20(2) Uani 1 1 d .
H8 H 0.2886 0.1918 -0.2070 0.239 Uiso 1 1 calc R
C9 C 0.2329(15) 0.2328(8) -0.199(2) 0.157(15) Uani 1 1 d .
H9 H 0.2303 0.2311 -0.1345 0.188 Uiso 1 1 calc R
C10 C 0.2709(5) 0.3782(4) 0.1110(9) 0.048(3) Uani 1 1 d .
C11 C 0.3129(5) 0.3755(5) 0.1891(9) 0.064(5) Uani 1 1 d .
H11 H 0.3503 0.3755 0.1617 0.076 Uiso 1 1 calc R
C12 C 0.3069(6) 0.3410(5) 0.2458(9) 0.063(4) Uani 1 1 d .
H12A H 0.2748 0.3446 0.2862 0.076 Uiso 1 1 calc R
H12B H 0.3394 0.3389 0.2857 0.076 Uiso 1 1 calc R
C13 C 0.3000(6) 0.3032(5) 0.1951(10) 0.062(4) Uani 1 1 d .
C14 C 0.2484(7) 0.2930(5) 0.1584(11) 0.072(5) Uani 1 1 d .
H14 H 0.2180 0.3094 0.1676 0.087 Uiso 1 1 calc R
C15 C 0.2420(11) 0.2599(6) 0.1100(15) 0.094(6) Uani 1 1 d .
H15 H 0.2075 0.2523 0.0871 0.113 Uiso 1 1 calc R
C16 C 0.2854(17) 0.2396(7) 0.097(2) 0.131(11) Uani 1 1 d .
H16 H 0.2815 0.2169 0.0625 0.157 Uiso 1 1 calc R
C17 C 0.3335(14) 0.2477(8) 0.127(2) 0.125(10) Uani 1 1 d .
H17 H 0.3634 0.2314 0.1137 0.150 Uiso 1 1 calc R
C18 C 0.3415(10) 0.2802(6) 0.1798(11) 0.088(6) Uani 1 1 d .
H18 H 0.3765 0.2858 0.2044 0.106 Uiso 1 1 calc R
C19 C 0.1563(8) 0.4206(6) 0.3972(14) 0.088(5) Uani 1 1 d .
C20 C 0.1331(7) 0.4245(7) 0.4958(13) 0.083(5) Uani 1 1 d .
H20 H 0.1494 0.4478 0.5242 0.100 Uiso 1 1 calc R
C21 C 0.1486(7) 0.3904(7) 0.5545(14) 0.101(8) Uani 1 1 d .
H21A H 0.1888 0.3892 0.5590 0.121 Uiso 1 1 calc R
H21B H 0.1341 0.3944 0.6170 0.121 Uiso 1 1 calc R
C22 C 0.1293(7) 0.3551(7) 0.5214(12) 0.092(7) Uani 1 1 d .
C23 C 0.0867(9) 0.3337(9) 0.5683(14) 0.110(9) Uani 1 1 d .
H23 H 0.0690 0.3435 0.6212 0.132 Uiso 1 1 calc R
C24 C 0.0736(14) 0.3001(9) 0.5340(15) 0.136(12) Uani 1 1 d .
H24 H 0.0473 0.2848 0.5646 0.163 Uiso 1 1 calc R
C25 C 0.0942(13) 0.2883(10) 0.4650(18) 0.139(11) Uani 1 1 d .
H25 H 0.0796 0.2652 0.4420 0.166 Uiso 1 1 calc R
C26 C 0.1341(11) 0.3030(9) 0.4172(19) 0.127(10) Uani 1 1 d .
H26 H 0.1503 0.2902 0.3667 0.153 Uiso 1 1 calc R
C27 C 0.1512(9) 0.3394(9) 0.4462(15) 0.129(11) Uani 1 1 d .
H27 H 0.1782 0.3528 0.4125 0.155 Uiso 1 1 calc R
C28 C -0.0455(7) 0.4535(5) 0.2740(13) 0.066(5) Uani 1 1 d .
C29 C -0.1034(8) 0.4625(7) 0.2619(16) 0.110(9) Uani 1 1 d .
H29 H -0.1120 0.4867 0.2950 0.132 Uiso 1 1 calc R
C30 C -0.1407(7) 0.4311(8) 0.2961(17) 0.107(9) Uani 1 1 d .
H30A H -0.1329 0.4262 0.3615 0.128 Uiso 1 1 calc R
H30B H -0.1790 0.4397 0.2913 0.128 Uiso 1 1 calc R
C31 C -0.1345(6) 0.3966(8) 0.2462(19) 0.115(10) Uani 1 1 d .
C32 C -0.1650(9) 0.3869(11) 0.161(2) 0.142(13) Uani 1 1 d .
H32 H -0.1901 0.4059 0.1420 0.170 Uiso 1 1 calc R
C33 C -0.1635(19) 0.3545(12) 0.104(3) 0.195(19) Uani 1 1 d .
H33 H -0.1864 0.3483 0.0541 0.234 Uiso 1 1 calc R
C34 C -0.1184(16) 0.3331(7) 0.142(4) 0.184(17) Uani 1 1 d .
H34 H -0.1050 0.3122 0.1067 0.221 Uiso 1 1 calc R
C35 C -0.0918(12) 0.3411(11) 0.229(4) 0.22(2) Uani 1 1 d .
H35 H -0.0704 0.3218 0.2573 0.268 Uiso 1 1 calc R
C36 C -0.0963(10) 0.3711(8) 0.265(3) 0.181(18) Uani 1 1 d .
H36 H -0.0706 0.3774 0.3114 0.217 Uiso 1 1 calc R
C37 C -0.0524(8) 0.4164(5) -0.0704(14) 0.083(6) Uani 1 1 d .
C38 C -0.0654(6) 0.4062(6) -0.1728(19) 0.117(10) Uani 1 1 d .
H38 H -0.0873 0.4272 -0.2010 0.141 Uiso 1 1 calc R
C39 C -0.0965(8) 0.3680(6) -0.1826(16) 0.103(7) Uani 1 1 d .
H39A H -0.1280 0.3685 -0.1401 0.124 Uiso 1 1 calc R
H39B H -0.1113 0.3665 -0.2456 0.124 Uiso 1 1 calc R
C40 C -0.0658(9) 0.3335(6) -0.1652(19) 0.098(7) Uani 1 1 d .
C41 C -0.0504(11) 0.3108(8) -0.237(2) 0.119(9) Uani 1 1 d .
H41 H -0.0607 0.3174 -0.2974 0.142 Uiso 1 1 calc R
C42 C -0.0226(11) 0.2810(9) -0.222(3) 0.131(10) Uani 1 1 d .
H42 H -0.0142 0.2662 -0.2749 0.157 Uiso 1 1 calc R
C43 C -0.0026(13) 0.2672(8) -0.139(3) 0.135(11) Uani 1 1 d .
H43 H 0.0178 0.2443 -0.1352 0.162 Uiso 1 1 calc R
C44 C -0.0144(10) 0.2883(8) -0.067(2) 0.125(11) Uani 1 1 d .
H44 H -0.0024 0.2812 -0.0077 0.150 Uiso 1 1 calc R
C45 C -0.0465(10) 0.3231(7) -0.0816(19) 0.118(9) Uani 1 1 d .
H45 H -0.0540 0.3389 -0.0305 0.141 Uiso 1 1 calc R
C46 C -0.0228(6) 0.1071(4) 0.0479(12) 0.064(4) Uani 1 1 d .
C47 C -0.0702(6) 0.1188(7) -0.0022(12) 0.083(6) Uani 1 1 d .
H47 H -0.0716 0.1044 -0.0612 0.099 Uiso 1 1 calc R
C48 C -0.0679(7) 0.1622(7) -0.0239(10) 0.085(6) Uani 1 1 d .
H48A H -0.0951 0.1680 -0.0720 0.101 Uiso 1 1 calc R
H48B H -0.0314 0.1684 -0.0489 0.101 Uiso 1 1 calc R
C49 C -0.0791(9) 0.1885(4) 0.0606(11) 0.077(6) Uani 1 1 d .
C50 C -0.1295(11) 0.2032(6) 0.0752(16) 0.102(7) Uani 1 1 d .
H50 H -0.1591 0.1974 0.0357 0.123 Uiso 1 1 calc R
C51 C -0.1358(15) 0.2265(5) 0.1482(16) 0.126(10) Uani 1 1 d .
H51 H -0.1700 0.2387 0.1567 0.152 Uiso 1 1 calc R
C52 C -0.096(2) 0.2331(7) 0.209(3) 0.177(18) Uani 1 1 d .
H52 H -0.1027 0.2465 0.2647 0.213 Uiso 1 1 calc R
C53 C -0.0484(17) 0.2210(8) 0.1910(19) 0.143(14) Uani 1 1 d .
H53 H -0.0194 0.2294 0.2290 0.171 Uiso 1 1 calc R
C54 C -0.0348(10) 0.1954(6) 0.1177(16) 0.102(7) Uani 1 1 d .
H54 H 0.0003 0.1846 0.1092 0.123 Uiso 1 1 calc R
C55 C -0.1607(6) 0.1141(4) 0.3262(11) 0.061(4) Uani 1 1 d .
C56 C -0.2061(7) 0.1223(6) 0.3934(10) 0.077(5) Uani 1 1 d .
H56 H -0.2397 0.1087 0.3725 0.092 Uiso 1 1 calc R
C57 C -0.2196(6) 0.1653(5) 0.4021(10) 0.064(4) Uani 1 1 d .
H57A H -0.2244 0.1758 0.3398 0.077 Uiso 1 1 calc R
H57B H -0.2550 0.1678 0.4343 0.077 Uiso 1 1 calc R
C58 C -0.1786(8) 0.1887(5) 0.4509(10) 0.072(5) Uani 1 1 d .
C59 C -0.1935(8) 0.2069(6) 0.5353(13) 0.081(5) Uani 1 1 d .
H59 H -0.2285 0.2029 0.5615 0.097 Uiso 1 1 calc R
C60 C -0.1559(9) 0.2305(5) 0.5780(12) 0.080(6) Uani 1 1 d .
H60 H -0.1648 0.2421 0.6349 0.097 Uiso 1 1 calc R
C61 C -0.1059(10) 0.2372(6) 0.5386(15) 0.098(7) Uani 1 1 d .
H61 H -0.0812 0.2541 0.5679 0.117 Uiso 1 1 calc R
C62 C -0.0910(9) 0.2202(7) 0.4583(13) 0.095(7) Uani 1 1 d .
H62 H -0.0555 0.2239 0.4334 0.114 Uiso 1 1 calc R
C63 C -0.1288(7) 0.1973(7) 0.4139(12) 0.088(6) Uani 1 1 d .
H63 H -0.1197 0.1873 0.3555 0.105 Uiso 1 1 calc R
C64 C -0.0501(8) 0.0932(5) 0.6401(12) 0.078(5) Uani 1 1 d .
C65 C -0.0243(8) 0.0939(8) 0.7332(15) 0.113(9) Uani 1 1 d .
H65 H -0.0475 0.0785 0.7755 0.135 Uiso 1 1 calc R
C66 C -0.0215(9) 0.1357(6) 0.7718(14) 0.093(6) Uani 1 1 d .
H66A H -0.0580 0.1477 0.7686 0.111 Uiso 1 1 calc R
H66B H -0.0099 0.1353 0.8367 0.111 Uiso 1 1 calc R
C67 C 0.0180(7) 0.1581(7) 0.7168(13) 0.086(6) Uani 1 1 d .
C68 C 0.0723(7) 0.1620(6) 0.7434(12) 0.083(6) Uani 1 1 d .
H68 H 0.0854 0.1488 0.7957 0.100 Uiso 1 1 calc R
C69 C 0.1074(7) 0.1854(6) 0.6933(17) 0.090(6) Uani 1 1 d .
H69 H 0.1436 0.1890 0.7145 0.108 Uiso 1 1 calc R
C70 C 0.0905(7) 0.2037(6) 0.6121(17) 0.095(7) Uani 1 1 d .
H70 H 0.1150 0.2179 0.5749 0.114 Uiso 1 1 calc R
C71 C 0.0362(8) 0.1997(7) 0.5904(14) 0.101(7) Uani 1 1 d .
H71 H 0.0228 0.2131 0.5386 0.121 Uiso 1 1 calc R
C72 C -0.0003(7) 0.1775(6) 0.6392(13) 0.087(6) Uani 1 1 d .
H72 H -0.0372 0.1755 0.6201 0.104 Uiso 1 1 calc R
C73 C 0.1616(7) 0.0799(5) 0.5458(17) 0.091(7) Uani 1 1 d .
C74 C 0.2220(7) 0.0790(6) 0.5423(17) 0.095(7) Uani 1 1 d .
H74 H 0.2361 0.0608 0.5893 0.113 Uiso 1 1 calc R
C75 C 0.2491(7) 0.1165(6) 0.5537(16) 0.089(6) Uani 1 1 d .
H75A H 0.2338 0.1285 0.6094 0.107 Uiso 1 1 calc R
H75B H 0.2882 0.1117 0.5660 0.107 Uiso 1 1 calc R
C76 C 0.2460(5) 0.1450(4) 0.4788(10) 0.050(3) Uani 1 1 d .
C77 C 0.2911(7) 0.1530(5) 0.4288(15) 0.083(5) Uani 1 1 d .
H77 H 0.3254 0.1419 0.4430 0.099 Uiso 1 1 calc R
C78 C 0.2848(9) 0.1802(6) 0.3500(15) 0.093(6) Uani 1 1 d .
H78 H 0.3155 0.1855 0.3125 0.111 Uiso 1 1 calc R
C79 C 0.2369(9) 0.1972(6) 0.3313(14) 0.085(5) Uani 1 1 d .
H79 H 0.2327 0.2133 0.2795 0.102 Uiso 1 1 calc R
C80 C 0.1939(7) 0.1901(4) 0.3908(11) 0.063(4) Uani 1 1 d .
H80 H 0.1611 0.2041 0.3826 0.076 Uiso 1 1 calc R
C81 C 0.1961(6) 0.1646(5) 0.4593(11) 0.060(4) Uani 1 1 d .
H81 H 0.1645 0.1596 0.4948 0.072 Uiso 1 1 calc R
C82 C 0.1746(7) 0.0735(4) 0.1772(15) 0.071(5) Uani 1 1 d .
C83 C 0.1893(7) 0.0756(5) 0.0781(14) 0.079(5) Uani 1 1 d .
H83 H 0.2142 0.0539 0.0627 0.094 Uiso 1 1 calc R
C84 C 0.2180(8) 0.1130(6) 0.0566(14) 0.093(7) Uani 1 1 d .
H84A H 0.2358 0.1110 -0.0041 0.111 Uiso 1 1 calc R
H84B H 0.2468 0.1175 0.1028 0.111 Uiso 1 1 calc R
C85 C 0.1795(7) 0.1458(5) 0.0561(13) 0.074(5) Uani 1 1 d .
C86 C 0.1644(11) 0.1611(8) -0.0317(11) 0.112(10) Uani 1 1 d .
H86 H 0.1773 0.1507 -0.0877 0.134 Uiso 1 1 calc R
C87 C 0.1268(11) 0.1947(8) -0.0281(17) 0.109(8) Uani 1 1 d .
H87 H 0.1148 0.2062 -0.0834 0.131 Uiso 1 1 calc R
C88 C 0.1101(13) 0.2085(7) 0.0515(15) 0.120(9) Uani 1 1 d .
H88 H 0.0869 0.2302 0.0534 0.144 Uiso 1 1 calc R
C89 C 0.1270(11) 0.1908(5) 0.1334(15) 0.109(8) Uani 1 1 d .
H89 H 0.1123 0.1999 0.1895 0.131 Uiso 1 1 calc R
C90 C 0.1611(7) 0.1630(5) 0.1364(12) 0.071(4) Uani 1 1 d .
H90 H 0.1740 0.1542 0.1939 0.085 Uiso 1 1 calc R
O204 O 0.0754(4) 0.1488(3) 0.3271(10) 0.082(4) Uani 1 1 d .
O205 O -0.1229(15) 0.0299(12) 0.484(3) 0.273(17) Uiso 1 1 d .
O308 O 0.1650(6) 0.0822(6) 0.8088(10) 0.118(6) Uani 1 1 d .
O307 O -0.0387(8) 0.3799(6) 0.5660(10) 0.134(7) Uani 1 1 d .
C306 C 0.0000 0.5000 -0.070(2) 0.096(8) Uani 1 2 d S
O305 O 0.2150(7) 0.4826(5) 0.0038(16) 0.138(7) Uani 1 1 d .
O304 O -0.1357(9) 0.0372(8) -0.0953(14) 0.177(10) Uani 1 1 d .
O300 O 0.2435(15) 0.4988(10) 0.1932(17) 0.259(19) Uani 1 1 d .
O313 O 0.2384(10) -0.0255(5) 0.406(2) 0.180(10) Uani 1 1 d .
O302 O 0.3149(7) 0.0428(7) 0.246(3) 0.248(19) Uani 1 1 d .
O301 O 0.3770(9) 0.0725(6) 0.4140(14) 0.154(8) Uani 1 1 d .
C300 C 0.2503(9) 0.5293(7) 0.143(2) 0.124(11) Uani 1 1 d .
O303 O 0.0000 0.5000 0.0186(14) 0.086(5) Uani 1 2 d S
O310 O 0.4253(13) 0.0150(5) 0.493(2) 0.27(2) Uani 1 1 d .
O312 O 0.295(2) -0.0004(10) 0.537(3) 0.36(3) Uani 1 1 d .
O327 O -0.1417(8) 0.0294(8) 0.121(3) 0.36(3) Uani 1 1 d .
N300 N 0.2439(9) 0.4312(7) -0.1810(11) 0.202(14) Uiso 1 1 d D
O321 O 0.2095(9) 0.4172(6) -0.2341(16) 0.152(7) Uiso 1 1 d D
O322 O 0.2700(17) 0.4587(11) -0.215(3) 0.35(2) Uiso 1 1 d D
O323 O 0.2555(5) 0.4218(4) -0.1011(9) 0.086(4) Uani 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ho Ho -0.2175 4.6783 '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_3
O2 Ho1 O6 144.7(3) .
O2 Ho1 O4 72.3(3) .
O6 Ho1 O4 72.4(3) .
O2 Ho1 O100 82.4(4) .
O6 Ho1 O100 92.1(5) .
O4 Ho1 O100 79.1(3) .
O2 Ho1 O10 72.2(4) .
O6 Ho1 O10 140.6(4) .
O4 Ho1 O10 139.6(4) .
O100 Ho1 O10 77.7(4) .
O2 Ho1 O8 141.9(4) .
O6 Ho1 O8 71.2(3) .
O4 Ho1 O8 139.2(3) .
O100 Ho1 O8 84.4(4) .
O10 Ho1 O8 70.1(4) .
O2 Ho1 O102 106.5(5) .
O6 Ho1 O102 92.2(5) .
O4 Ho1 O102 123.7(4) .
O100 Ho1 O102 156.9(4) .
O10 Ho1 O102 84.8(4) .
O8 Ho1 O102 75.5(5) .
O2 Ho1 O101 83.5(6) .
O6 Ho1 O101 86.3(6) .
O4 Ho1 O101 74.8(5) .
O100 Ho1 O101 153.0(5) .
O10 Ho1 O101 119.4(5) .
O8 Ho1 O101 120.1(5) .
O102 Ho1 O101 50.0(5) .
O2 Ho1 N100 92.1(4) .
O6 Ho1 N100 92.3(5) .
O4 Ho1 N100 99.1(4) .
O100 Ho1 N100 174.5(4) .
O10 Ho1 N100 101.0(4) .
O8 Ho1 N100 100.2(4) .
O102 Ho1 N100 26.0(4) .
O101 Ho1 N100 24.3(4) .
O200 Ho2 O12 88.9(4) .
O200 Ho2 O14 85.5(4) .
O12 Ho2 O14 72.0(3) .
O200 Ho2 O18 87.8(4) .
O12 Ho2 O18 144.2(4) .
O14 Ho2 O18 143.0(3) .
O200 Ho2 O204 153.2(4) .
O12 Ho2 O204 84.8(4) .
O14 Ho2 O204 116.9(4) .
O18 Ho2 O204 82.3(4) .
O200 Ho2 O16 83.0(4) .
O12 Ho2 O16 143.3(3) .
O14 Ho2 O16 71.7(3) .
O18 Ho2 O16 71.3(3) .
O204 Ho2 O16 116.7(4) .
O200 Ho2 O20 82.0(4) .
O12 Ho2 O20 72.5(4) .
O14 Ho2 O20 142.5(4) .
O18 Ho2 O20 71.7(4) .
O204 Ho2 O20 71.2(4) .
O16 Ho2 O20 140.5(3) .
O200 Ho2 O202 156.0(4) .
O12 Ho2 O202 101.2(5) .
O14 Ho2 O202 77.2(5) .
O18 Ho2 O202 95.9(5) .
O204 Ho2 O202 50.5(4) .
O16 Ho2 O202 75.8(4) .
O20 Ho2 O202 121.7(4) .
O200 Ho2 N200 177.9(4) .
O12 Ho2 N200 92.5(3) .
O14 Ho2 N200 96.3(4) .
O18 Ho2 N200 90.2(4) .
O204 Ho2 N200 25.8(3) .
O16 Ho2 N200 96.7(4) .
O20 Ho2 N200 97.0(4) .
O202 Ho2 N200 24.8(3) .
O1 Cu1 N10 171.4(5) .
O1 Cu1 O2 86.4(5) .
N10 Cu1 O2 89.9(5) .
O1 Cu1 N9 100.3(6) .
N10 Cu1 N9 84.2(6) .
O2 Cu1 N9 171.4(7) .
N2 Cu2 O3 169.0(5) .
N2 Cu2 O4 89.6(4) .
O3 Cu2 O4 85.6(3) .
N2 Cu2 N1 83.5(5) .
O3 Cu2 N1 101.9(4) .
O4 Cu2 N1 171.8(4) .
N4 Cu3 O5 158.3(7) .
N4 Cu3 O6 87.6(4) .
O5 Cu3 O6 84.9(5) .
N4 Cu3 N3 81.6(4) .
O5 Cu3 N3 103.8(5) .
O6 Cu3 N3 168.5(4) .
N6 Cu4 N5 84.8(6) .
N6 Cu4 O7 165.9(7) .
N5 Cu4 O7 103.6(7) .
N6 Cu4 O8 87.6(5) .
N5 Cu4 O8 169.4(6) .
O7 Cu4 O8 82.5(6) .
O9 Cu5 N8 176.2(6) .
O9 Cu5 O10 89.7(6) .
N8 Cu5 O10 89.3(5) .
O9 Cu5 N7 97.3(8) .
N8 Cu5 N7 83.8(7) .
O10 Cu5 N7 172.9(7) .
N20 Cu6 O11 171.1(6) .
N20 Cu6 O12 90.3(5) .
O11 Cu6 O12 86.8(4) .
N20 Cu6 N19 82.1(7) .
O11 Cu6 N19 101.3(6) .
O12 Cu6 N19 171.5(6) .
N12 Cu7 O13 170.7(5) .
N12 Cu7 O14 87.8(4) .
O13 Cu7 O14 87.4(4) .
N12 Cu7 N11 84.4(5) .
O13 Cu7 N11 101.6(4) .
O14 Cu7 N11 167.8(5) .
O16 Cu8 N14 91.0(5) .
O16 Cu8 O15 85.5(4) .
N14 Cu8 O15 171.0(6) .
O16 Cu8 N13 172.6(5) .
N14 Cu8 N13 81.6(5) .
O15 Cu8 N13 101.9(5) .
O17 Cu9 O18 86.4(5) .
O17 Cu9 N16 169.6(6) .
O18 Cu9 N16 91.8(6) .
O17 Cu9 N15 102.3(7) .
O18 Cu9 N15 169.8(7) .
N16 Cu9 N15 80.4(7) .
O19 Cu10 N18 171.2(5) .
O19 Cu10 O20 87.0(6) .
N18 Cu10 O20 89.6(6) .
O19 Cu10 N17 100.8(7) .
N18 Cu10 N17 83.5(7) .
O20 Cu10 N17 170.1(6) .
C1 O1 Cu1 108.1(10) .
N2 O2 Cu1 106.9(8) .
N2 O2 Ho1 123.1(7) .
Cu1 O2 Ho1 130.0(5) .
C10 O3 Cu2 106.1(8) .
N4 O4 Cu2 107.3(6) .
N4 O4 Ho1 121.4(7) .
Cu2 O4 Ho1 122.9(4) .
C19 O5 Cu3 110.2(13) .
N6 O6 Cu3 108.2(8) .
N6 O6 Ho1 122.7(7) .
Cu3 O6 Ho1 128.7(5) .
C28 O7 Cu4 110.7(10) .
N8 O8 Cu4 106.2(9) .
N8 O8 Ho1 127.0(10) .
Cu4 O8 Ho1 121.5(5) .
C37 O9 Cu5 106.1(11) .
N10 O10 Cu5 105.7(8) .
N10 O10 Ho1 124.2(8) .
Cu5 O10 Ho1 130.0(6) .
C46 O11 Cu6 107.5(11) .
N12 O12 Cu6 107.4(7) .
N12 O12 Ho2 123.9(7) .
Cu6 O12 Ho2 128.6(5) .
C55 O13 Cu7 105.6(8) .
N14 O14 Cu7 102.6(8) .
N14 O14 Ho2 128.2(8) .
Cu7 O14 Ho2 127.2(4) .
C64 O15 Cu8 110.1(11) .
N16 O16 Cu8 104.1(8) .
N16 O16 Ho2 128.3(8) .
Cu8 O16 Ho2 126.7(5) .
C73 O17 Cu9 105.4(13) .
N18 O18 Cu9 107.6(10) .
N18 O18 Ho2 124.4(10) .
Cu9 O18 Ho2 127.9(5) .
C82 O19 Cu10 107.9(10) .
N20 O20 Cu10 106.7(9) .
N20 O20 Ho2 123.9(9) .
Cu10 O20 Ho2 126.3(6) .
N100 O101 Ho1 95.7(11) .
N100 O102 Ho1 94.8(11) .
N201 O200 Ho2 151.3(8) .
N200 O202 Ho2 97.1(8) .
C2 N1 Cu2 108.9(9) .
C1 N2 O2 115.4(13) .
C1 N2 Cu2 117.1(11) .
O2 N2 Cu2 125.2(9) .
C11 N3 Cu3 102.6(8) .
C10 N4 O4 113.4(11) .
C10 N4 Cu3 119.4(9) .
O4 N4 Cu3 126.9(7) .
C20 N5 Cu4 114.9(11) .
C19 N6 O6 118.5(13) .
C19 N6 Cu4 115.5(11) .
O6 N6 Cu4 125.8(10) .
C29 N7 Cu5 108.0(10) .
C28 N8 O8 121.2(16) .
C28 N8 Cu5 114.1(12) .
O8 N8 Cu5 123.4(11) .
C38 N9 Cu1 106.3(11) .
C37 N10 O10 113.2(17) .
C37 N10 Cu1 123.1(16) .
O10 N10 Cu1 123.6(8) .
C47 N11 Cu7 106.9(9) .
C46 N12 O12 114.8(11) .
C46 N12 Cu7 117.6(10) .
O12 N12 Cu7 127.5(8) .
C56 N13 Cu8 112.0(10) .
C55 N14 O14 119.2(13) .
C55 N14 Cu8 119.8(11) .
O14 N14 Cu8 121.0(9) .
C65 N15 Cu9 111.4(11) .
C64 N16 O16 120.2(14) .
C64 N16 Cu9 119.5(13) .
O16 N16 Cu9 120.1(10) .
C74 N17 Cu10 110.3(10) .
C73 N18 O18 115.0(15) .
C73 N18 Cu10 119.0(11) .
O18 N18 Cu10 125.7(12) .
C83 N19 Cu6 109.7(11) .
C82 N20 O20 116.3(16) .
C82 N20 Cu6 119.5(14) .
O20 N20 Cu6 123.9(10) .
O101 N100 O102 117.7(16) .
O101 N100 O103 120.4(16) .
O102 N100 O103 120.5(17) .
O101 N100 Ho1 59.9(9) .
O102 N100 Ho1 59.2(9) .
O103 N100 Ho1 179.7(15) .
O202 N200 O203 123.6(13) .
O202 N200 O204 114.7(13) .
O203 N200 O204 121.6(13) .
O202 N200 Ho2 58.1(7) .
O203 N200 Ho2 177.8(11) .
O204 N200 Ho2 56.8(7) .
O201 N201 O200 119.7(7) .
O201 N201 O200 119.7(7) 2
O200 N201 O200 120.6(14) 2
O1 C1 N2 123.0(16) .
O1 C1 C2 120.1(14) .
N2 C1 C2 116.6(14) .
C1 C2 N1 109.7(11) .
C1 C2 C3 107.1(14) .
N1 C2 C3 112.4(15) .
C4 C3 C2 113.2(13) .
C5 C4 C9 111(2) .
C5 C4 C3 122.1(14) .
C9 C4 C3 127(2) .
C4 C5 C6 124.8(18) .
C5 C6 C7 117(3) .
C8 C7 C6 121(4) .
C7 C8 C9 121(4) .
C8 C9 C4 124(3) .
N4 C10 O3 127.5(12) .
N4 C10 C11 112.0(11) .
O3 C10 C11 120.2(10) .
C12 C11 N3 110.3(11) .
C12 C11 C10 113.5(13) .
N3 C11 C10 107.7(12) .
C11 C12 C13 116.9(11) .
C18 C13 C14 118.0(19) .
C18 C13 C12 121.9(18) .
C14 C13 C12 120.0(14) .
C15 C14 C13 120.7(18) .
C16 C15 C14 117(2) .
C17 C16 C15 126(3) .
C16 C17 C18 120(3) .
C13 C18 C17 119(2) .
N6 C19 O5 117.8(17) .
N6 C19 C20 120.9(17) .
O5 C19 C20 121.1(17) .
C21 C20 N5 117.5(17) .
C21 C20 C19 111.1(17) .
N5 C20 C19 103.6(16) .
C22 C21 C20 114.5(18) .
C27 C22 C23 117(2) .
C27 C22 C21 121(2) .
C23 C22 C21 122.1(17) .
C24 C23 C22 117(2) .
C25 C24 C23 122(4) .
C24 C25 C26 129(4) .
C25 C26 C27 115(3) .
C22 C27 C26 120(3) .
N8 C28 O7 118.8(16) .
N8 C28 C29 121(2) .
O7 C28 C29 119.9(15) .
C28 C29 N7 106.0(14) .
C28 C29 C30 112.8(15) .
N7 C29 C30 110(2) .
C31 C30 C29 112.7(19) .
C36 C31 C30 123(3) .
C36 C31 C32 112(3) .
C30 C31 C32 125(2) .
C33 C32 C31 132(3) .
C32 C33 C34 103(4) .
C35 C34 C33 125(4) .
C36 C35 C34 121(4) .
C35 C36 C31 125(4) .
N10 C37 O9 124.6(19) .
N10 C37 C38 111(2) .
O9 C37 C38 124.3(18) .
C37 C38 N9 109.9(13) .
C37 C38 C39 112.6(17) .
N9 C38 C39 106(2) .
C40 C39 C38 116.8(15) .
C45 C40 C41 116(3) .
C45 C40 C39 124(3) .
C41 C40 C39 120(2) .
C42 C41 C40 120(3) .
C41 C42 C43 128(4) .
C44 C43 C42 115(3) .
C43 C44 C45 118(3) .
C40 C45 C44 123(3) .
O11 C46 N12 122.6(15) .
O11 C46 C47 122.0(16) .
N12 C46 C47 115.3(14) .
C46 C47 C48 110.8(14) .
C46 C47 N11 109.9(15) .
C48 C47 N11 109.9(15) .
C47 C48 C49 114.1(12) .
C50 C49 C54 123(2) .
C50 C49 C48 120.5(18) .
C54 C49 C48 116(2) .
C49 C50 C51 117(3) .
C50 C51 C52 123(4) .
C53 C52 C51 118(4) .
C52 C53 C54 126(3) .
C49 C54 C53 112(2) .
N14 C55 O13 124.8(14) .
N14 C55 C56 115.5(14) .
O13 C55 C56 119.2(11) .
C55 C56 C57 113.3(15) .
C55 C56 N13 107.9(12) .
C57 C56 N13 110.3(14) .
C58 C57 C56 115.8(12) .
C63 C58 C59 117.7(19) .
C63 C58 C57 122.6(14) .
C59 C58 C57 119.2(17) .
C60 C59 C58 118.9(19) .
C61 C60 C59 120.5(18) .
C62 C61 C60 122(2) .
C63 C62 C61 118(2) .
C62 C63 C58 122.7(17) .
O15 C64 N16 120.0(17) .
O15 C64 C65 125.8(16) .
N16 C64 C65 114.1(16) .
N15 C65 C64 105.7(19) .
N15 C65 C66 115.6(19) .
C64 C65 C66 111.1(15) .
C67 C66 C65 109.1(18) .
C68 C67 C72 119.0(18) .
C68 C67 C66 121.7(18) .
C72 C67 C66 119.2(17) .
C69 C68 C67 120.1(18) .
C68 C69 C70 121.9(16) .
C71 C70 C69 115(2) .
C70 C71 C72 124(2) .
C67 C72 C71 119.0(17) .
N18 C73 O17 124.2(15) .
N18 C73 C74 116.9(19) .
O17 C73 C74 119(2) .
C73 C74 C75 115.1(16) .
C73 C74 N17 106.2(19) .
C75 C74 N17 106.4(16) .
C76 C75 C74 119.5(18) .
C77 C76 C81 119.3(15) .
C77 C76 C75 119.6(15) .
C81 C76 C75 121.0(13) .
C76 C77 C78 117.4(16) .
C79 C78 C77 121.8(17) .
C78 C79 C80 117.2(18) .
C81 C80 C79 123.6(16) .
C80 C81 C76 120.2(14) .
N20 C82 O19 121.9(18) .
N20 C82 C83 115.2(18) .
O19 C82 C83 122.6(15) .
N19 C83 C84 109.4(18) .
N19 C83 C82 109.3(14) .
C84 C83 C82 110.8(15) .
C83 C84 C85 112.0(13) .
C90 C85 C86 120(2) .
C90 C85 C84 122.5(17) .
C86 C85 C84 117(2) .
C85 C86 C87 114.9(19) .
C88 C87 C86 121(2) .
C87 C88 C89 119(3) .
C90 C89 C88 124(2) .
C89 C90 C85 120.8(19) .
N200 O204 Ho2 97.5(9) .
O323 N300 O321 129(3) .
O323 N300 O322 117(3) .
O321 N300 O322 114(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O2 2.331(10) .
Ho1 O6 2.360(10) .
Ho1 O4 2.377(8) .
Ho1 O100 2.383(10) .
Ho1 O10 2.384(10) .
Ho1 O8 2.392(9) .
Ho1 O102 2.424(12) .
Ho1 O101 2.447(12) .
Ho1 N100 2.813(16) .
Ho2 O200 2.218(9) .
Ho2 O12 2.348(9) .
Ho2 O14 2.340(11) .
Ho2 O18 2.396(11) .
Ho2 O204 2.391(11) .
Ho2 O16 2.404(10) .
Ho2 O20 2.414(10) .
Ho2 O202 2.425(11) .
Ho2 N200 2.834(13) .
Cu1 O1 1.871(12) .
Cu1 N10 1.888(16) .
Cu1 O2 1.917(9) .
Cu1 N9 1.971(13) .
Cu2 N2 1.876(13) .
Cu2 O3 1.887(9) .
Cu2 O4 1.944(8) .
Cu2 N1 2.030(11) .
Cu3 N4 1.898(11) .
Cu3 O5 1.889(15) .
Cu3 O6 1.901(9) .
Cu3 N3 2.047(11) .
Cu4 N6 1.902(12) .
Cu4 N5 1.951(17) .
Cu4 O7 1.970(12) .
Cu4 O8 1.989(13) .
Cu5 O9 1.79(3) .
Cu5 N8 1.896(17) .
Cu5 O10 1.903(11) .
Cu5 N7 1.967(13) .
Cu6 N20 1.910(16) .
Cu6 O11 1.869(13) .
Cu6 O12 1.935(9) .
Cu6 N19 1.986(13) .
Cu7 N12 1.864(12) .
Cu7 O13 1.914(9) .
Cu7 O14 1.946(10) .
Cu7 N11 1.965(13) .
Cu8 O16 1.915(9) .
Cu8 N14 1.930(14) .
Cu8 O15 1.943(10) .
Cu8 N13 1.967(13) .
Cu9 O17 1.921(12) .
Cu9 O18 1.919(12) .
Cu9 N16 1.940(13) .
Cu9 N15 1.941(17) .
Cu10 O19 1.874(14) .
Cu10 N18 1.906(16) .
Cu10 O20 1.939(12) .
Cu10 N17 1.969(14) .
O1 C1 1.284(19) .
O2 N2 1.373(16) .
O3 C10 1.269(15) .
O4 N4 1.371(13) .
O5 C19 1.34(2) .
O6 N6 1.368(15) .
O7 C28 1.32(2) .
O8 N8 1.387(15) .
O9 C37 1.40(3) .
O10 N10 1.449(19) .
O11 C46 1.316(19) .
O12 N12 1.363(14) .
O13 C55 1.269(17) .
O14 N14 1.398(15) .
O15 C64 1.22(2) .
O16 N16 1.404(17) .
O17 C73 1.31(2) .
O18 N18 1.377(16) .
O19 C82 1.37(2) .
O20 N20 1.417(18) .
O101 N100 1.16(2) .
O102 N100 1.239(19) .
O103 N100 1.33(2) .
O200 N201 1.251(6) .
O202 N200 1.197(16) .
O203 N200 1.226(16) .
N1 C2 1.501(19) .
N2 C1 1.298(19) .
N3 C11 1.51(2) .
N4 C10 1.276(15) .
N5 C20 1.51(2) .
N6 C19 1.28(2) .
N7 C29 1.53(3) .
N8 C28 1.26(2) .
N9 C38 1.55(3) .
N10 C37 1.23(2) .
N11 C47 1.544(19) .
N12 C46 1.33(2) .
N13 C56 1.493(18) .
N14 C55 1.254(18) .
N15 C65 1.54(3) .
N16 C64 1.30(2) .
N17 C74 1.59(3) .
N18 C73 1.30(3) .
N19 C83 1.51(2) .
N20 C82 1.27(2) .
N200 O204 1.243(15) .
N201 O201 1.223(9) .
N201 O200 1.251(6) 2
C1 C2 1.46(2) .
C2 C3 1.54(2) .
C3 C4 1.52(3) .
C4 C5 1.36(2) .
C4 C9 1.45(3) .
C5 C6 1.39(3) .
C6 C7 1.42(4) .
C7 C8 1.25(7) .
C8 C9 1.34(6) .
C10 C11 1.540(18) .
C11 C12 1.48(2) .
C12 C13 1.53(2) .
C13 C18 1.32(2) .
C13 C14 1.42(2) .
C14 C15 1.37(3) .
C15 C16 1.29(4) .
C16 C17 1.29(4) .
C17 C18 1.39(3) .
C19 C20 1.56(2) .
C20 C21 1.52(3) .
C21 C22 1.41(3) .
C22 C27 1.34(3) .
C22 C23 1.46(3) .
C23 C24 1.32(4) .
C24 C25 1.20(3) .
C25 C26 1.31(4) .
C26 C27 1.41(4) .
C28 C29 1.46(2) .
C29 C30 1.52(3) .
C30 C31 1.42(4) .
C31 C36 1.32(3) .
C31 C32 1.49(4) .
C32 C33 1.41(5) .
C33 C34 1.44(5) .
C34 C35 1.46(6) .
C35 C36 1.19(6) .
C37 C38 1.57(3) .
C38 C39 1.55(3) .
C39 C40 1.45(3) .
C40 C45 1.36(3) .
C40 C41 1.37(4) .
C41 C42 1.27(4) .
C42 C43 1.39(4) .
C43 C44 1.32(4) .
C44 C45 1.47(4) .
C46 C47 1.43(2) .
C47 C48 1.56(3) .
C48 C49 1.57(3) .
C49 C50 1.36(3) .
C49 C54 1.39(3) .
C50 C51 1.35(3) .
C51 C52 1.35(4) .
C52 C53 1.26(5) .
C53 C54 1.44(4) .
C55 C56 1.51(2) .
C56 C57 1.55(3) .
C57 C58 1.48(2) .
C58 C63 1.37(3) .
C58 C59 1.44(2) .
C59 C60 1.39(3) .
C60 C61 1.37(3) .
C61 C62 1.37(3) .
C62 C63 1.39(3) .
C64 C65 1.50(3) .
C65 C66 1.57(3) .
C66 C67 1.48(3) .
C67 C68 1.39(2) .
C67 C72 1.40(3) .
C68 C69 1.40(3) .
C69 C70 1.41(3) .
C70 C71 1.38(3) .
C71 C72 1.38(3) .
C73 C74 1.48(2) .
C74 C75 1.49(3) .
C75 C76 1.48(2) .
C76 C77 1.36(2) .
C76 C81 1.432(18) .
C77 C78 1.50(3) .
C78 C79 1.34(3) .
C79 C80 1.39(3) .
C80 C81 1.34(2) .
C82 C83 1.49(3) .
C83 C84 1.52(2) .
C84 C85 1.49(3) .
C85 C90 1.39(3) .
C85 C86 1.44(3) .
C86 C87 1.50(4) .
C87 C88 1.33(3) .
C88 C89 1.41(3) .
C89 C90 1.29(3) .
O303 C306 1.29(3) .
O300 C300 1.31(4) .
N300 O323 1.246(10) .
N300 O321 1.247(10) .
N300 O322 1.258(10) .
