#------------------------------------------------------------------------------
#$Date: 2024-02-05 07:09:33 +0200 (Mon, 05 Feb 2024) $
#$Revision: 289669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570914.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_1570914
loop_
_publ_author_name
'Lin, Shu-Yu'
'Shen, Yi-Lin'
'Chen, Wei-Hao'
'Govindaraj, Manivannan'
'Chen, Jhy-Der'
_publ_section_title
;
 Cu(II) Coordination Polymers Containing Mixed Ligands with Different
 Flexibilities: Structural Diversity and Iodine Adsorption.
;
_journal_issue                   2
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              311
_journal_paper_doi               10.3390/molecules29020311
_journal_volume                  29
_journal_year                    2024
_chemical_formula_sum            'C100.5 H104 Cu3 N8 O20.5'
_chemical_formula_weight         1942.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9682(10)
_cell_length_b                   25.3489(11)
_cell_length_c                   18.1699(8)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.24
_cell_volume                     9657.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      165(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            150175
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.379
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
; 
 Flack x determined using 6649 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1157
_refine_ls_number_reflns         18994
_refine_ls_number_restraints     2119
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0856P)²+10.2363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                15949
_reflns_number_total             18994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            allcif.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C100.50 H104 Cu3 N8 O20.50'
_cod_database_code               1570914
_shelx_shelxl_version_number     2014/7
_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   0.712
_shelx_estimated_absorpt_t_max   0.931
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.07281(3) 0.03561(3) 0.24134(17) 0.02227(17) Uani 1 1 d . . . . .
Cu2 Cu 0.07189(3) -0.03147(3) 0.12702(17) 0.02243(18) Uani 1 1 d . . . . .
Cu3 Cu -0.00365(5) -0.38783(3) 0.92742(18) 0.03448(18) Uani 1 1 d . . . . .
O1 O 0.2503(3) -0.2262(4) 0.0023(4) 0.088(2) Uani 1 1 d . . . . .
O3 O -0.1701(6) -0.4717(5) 1.1642(6) 0.132(4) Uani 1 1 d . . . . .
O4 O 0.1365(5) -0.3227(4) 1.6743(6) 0.130(4) Uani 1 1 d . . . . .
O5 O 0.1340(2) 0.07309(18) 0.1745(3) 0.0317(10) Uani 1 1 d . . . . .
O6 O 0.1425(2) 0.00950(18) 0.0895(3) 0.0325(11) Uani 1 1 d . . . . .
O7 O 0.5064(2) 0.42691(19) 0.1881(3) 0.0301(10) Uani 1 1 d . . . . .
O8 O 0.5132(2) 0.47672(18) 0.0859(3) 0.0287(10) Uani 1 1 d . . . . .
O9 O 0.5215(3) 0.1991(3) -0.4810(4) 0.0598(16) Uani 1 1 d . . . . .
O10 O 0.4856(3) 0.1173(3) -0.4696(4) 0.0573(17) Uani 1 1 d . . . . .
O11 O 0.0104(2) -0.01748(19) 0.2794(3) 0.0307(10) Uani 1 1 d . . . . .
O12 O 0.0007(2) -0.0653(2) 0.1759(3) 0.0320(11) Uani 1 1 d . . . . .
O13 O -0.0244(3) -0.3824(2) 0.8250(3) 0.0421(12) Uani 1 1 d . . . . .
O14 O 0.0018(2) -0.2990(2) 0.8446(3) 0.0415(13) Uani 1 1 d . . . . .
O15 O -0.3597(2) -0.49149(18) 0.2806(3) 0.0351(11) Uani 1 1 d . . . . .
O16 O -0.3724(2) -0.42899(18) 0.1935(3) 0.0351(11) Uani 1 1 d . . . . .
N1 N 0.0777(2) -0.0819(2) 0.0294(3) 0.0272(12) Uani 1 1 d . . . . .
N2 N 0.1699(3) -0.2384(2) -0.0765(4) 0.0518(16) Uani 1 1 d . . . . .
H2A H 0.1584 -0.2475 -0.1213 0.062 Uiso 1 1 calc R U . . .
N3 N 0.1141(3) 0.0359(3) -0.4500(4) 0.061(2) Uani 1 1 d . . . . .
H3N H 0.0814 0.0143 -0.4465 0.074 Uiso 1 1 calc R U . A 1
N4 N 0.0756(3) 0.0895(2) -0.6664(3) 0.0282(12) Uani 1 1 d . . . . .
N5 N -0.0962(3) -0.4118(2) 0.9435(4) 0.0444(15) Uani 1 1 d . . . . .
N6 N -0.1879(4) -0.3875(5) 1.1484(6) 0.088(3) Uani 1 1 d . . . . .
H6A H -0.1820 -0.3550 1.1644 0.106 Uiso 1 1 calc R U . . .
N7 N 0.1541(4) -0.4089(5) 1.6821(5) 0.087(3) Uani 1 1 d . . . . .
H7A H 0.1426 -0.4403 1.6663 0.104 Uiso 1 1 calc R U . . .
N8 N 0.0933(3) -0.3948(3) 1.9052(4) 0.0492(17) Uani 1 1 d . . . . .
C1 C 0.0738(3) -0.0585(3) -0.0362(4) 0.0332(14) Uani 1 1 d . U . . .
H1A H 0.0633 -0.0221 -0.0384 0.040 Uiso 1 1 calc R U . . .
C2 C 0.0847(4) -0.0858(3) -0.1021(4) 0.0422(16) Uani 1 1 d . U . . .
H2B H 0.0806 -0.0683 -0.1481 0.051 Uiso 1 1 calc R U . . .
C3 C 0.1009(3) -0.1367(3) -0.0995(4) 0.0404(15) Uani 1 1 d . U . . .
H3A H 0.1092 -0.1552 -0.1439 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1057(3) -0.1634(3) -0.0315(4) 0.0366(13) Uani 1 1 d . U . . .
C5 C 0.0936(3) -0.1332(2) 0.0308(4) 0.0302(12) Uani 1 1 d . U . . .
H5A H 0.0967 -0.1499 0.0775 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1200(4) -0.2211(3) -0.0259(5) 0.0463(16) Uani 1 1 d . U . . .
H6B H 0.1333 -0.2293 0.0251 0.056 Uiso 1 1 calc R U . . .
H6C H 0.0805 -0.2413 -0.0362 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2298(5) -0.2413(4) -0.0601(5) 0.064(2) Uani 1 1 d . U . . .
C8 C 0.2755(5) -0.2614(5) -0.1191(7) 0.081(2) Uani 1 1 d . U . . .
O2 O 0.2142(6) 0.0563(5) -0.4225(8) 0.056(3) Uiso 0.5 1 d . . P B 1
C9 C 0.3215(8) -0.2273(6) -0.1392(10) 0.052(3) Uiso 0.5 1 d . U P B 1
H9A H 0.3470 -0.2436 -0.1789 0.062 Uiso 0.5 1 calc R U P B 1
H9B H 0.3502 -0.2217 -0.0966 0.062 Uiso 0.5 1 calc R U P B 1
C10 C 0.2992(9) -0.1765(7) -0.1644(10) 0.060(3) Uiso 0.5 1 d . U P B 1
H10A H 0.3361 -0.1521 -0.1664 0.071 Uiso 0.5 1 calc R U P B 1
H10B H 0.2689 -0.1623 -0.1276 0.071 Uiso 0.5 1 calc R U P B 1
C11 C 0.2646(11) -0.1761(9) -0.2441(12) 0.060(3) Uiso 0.5 1 d . U P B 1
H11A H 0.2941 -0.1888 -0.2828 0.072 Uiso 0.5 1 calc R U P B 1
H11B H 0.2263 -0.1990 -0.2437 0.072 Uiso 0.5 1 calc R U P B 1
C12 C 0.2457(8) -0.1181(6) -0.2580(9) 0.051(3) Uiso 0.5 1 d . U P B 1
H12A H 0.2836 -0.0952 -0.2518 0.062 Uiso 0.5 1 calc R U P B 1
H12B H 0.2134 -0.1071 -0.2213 0.062 Uiso 0.5 1 calc R U P B 1
C13 C 0.2180(10) -0.1106(8) -0.3372(11) 0.056(3) Uiso 0.5 1 d . U P B 1
H13A H 0.2501 -0.1226 -0.3735 0.067 Uiso 0.5 1 calc R U P B 1
H13B H 0.1798 -0.1332 -0.3427 0.067 Uiso 0.5 1 calc R U P B 1
C14 C 0.2007(8) -0.0562(6) -0.3535(9) 0.046(3) Uiso 0.5 1 d . U P B 1
H14A H 0.2349 -0.0325 -0.3359 0.055 Uiso 0.5 1 calc R U P B 1
H14B H 0.1611 -0.0471 -0.3266 0.055 Uiso 0.5 1 calc R U P B 1
C15 C 0.1903(9) -0.0470(8) -0.4348(11) 0.055(3) Uiso 0.5 1 d . U P B 1
H15A H 0.1539 -0.0684 -0.4526 0.065 Uiso 0.5 1 calc R U P B 1
H15B H 0.2288 -0.0572 -0.4629 0.065 Uiso 0.5 1 calc R U P B 1
C16 C 0.1766(8) 0.0111(7) -0.4450(9) 0.044(3) Uiso 0.5 1 d . U P B 1
O2' O 0.2206(6) 0.0419(6) -0.4505(9) 0.062(3) Uiso 0.5 1 d . . P B 2
C9' C 0.2718(11) -0.2437(8) -0.1911(12) 0.076(3) Uiso 0.5 1 d . U P B 2
H9'A H 0.2348 -0.2624 -0.2127 0.091 Uiso 0.5 1 calc R U P B 2
H9'B H 0.3100 -0.2584 -0.2159 0.091 Uiso 0.5 1 calc R U P B 2
C10' C 0.2661(12) -0.1815(9) -0.2214(12) 0.062(3) Uiso 0.5 1 d . U P B 2
H10C H 0.2329 -0.1621 -0.1936 0.074 Uiso 0.5 1 calc R U P B 2
H10D H 0.3072 -0.1628 -0.2155 0.074 Uiso 0.5 1 calc R U P B 2
C11' C 0.2490(10) -0.1847(8) -0.2982(11) 0.067(3) Uiso 0.5 1 d . U P B 2
H11C H 0.2104 -0.2068 -0.3041 0.080 Uiso 0.5 1 calc R U P B 2
H11D H 0.2842 -0.2012 -0.3264 0.080 Uiso 0.5 1 calc R U P B 2
C12' C 0.2354(11) -0.1249(9) -0.3292(13) 0.067(4) Uiso 0.5 1 d . U P B 2
H12C H 0.2753 -0.1043 -0.3240 0.081 Uiso 0.5 1 calc R U P B 2
H12D H 0.2261 -0.1275 -0.3825 0.081 Uiso 0.5 1 calc R U P B 2
C13' C 0.1868(10) -0.0964(8) -0.2968(12) 0.068(3) Uiso 0.5 1 d . U P B 2
H13C H 0.1936 -0.0956 -0.2429 0.082 Uiso 0.5 1 calc R U P B 2
H13D H 0.1458 -0.1144 -0.3063 0.082 Uiso 0.5 1 calc R U P B 2
C14' C 0.1829(11) -0.0390(8) -0.3260(12) 0.066(4) Uiso 0.5 1 d . U P B 2
H14C H 0.1453 -0.0216 -0.3036 0.080 Uiso 0.5 1 calc R U P B 2
H14D H 0.2213 -0.0196 -0.3095 0.080 Uiso 0.5 1 calc R U P B 2
C15' C 0.1778(10) -0.0341(8) -0.4101(12) 0.059(3) Uiso 0.5 1 d . U P B 2
H15C H 0.1417 -0.0554 -0.4289 0.071 Uiso 0.5 1 calc R U P B 2
H15D H 0.2176 -0.0463 -0.4340 0.071 Uiso 0.5 1 calc R U P B 2
C16' C 0.1664(8) 0.0268(7) -0.4256(10) 0.048(3) Uiso 0.5 1 d . U P B 2
C17 C 0.0982(4) 0.0901(3) -0.4597(5) 0.0530(17) Uani 1 1 d . U . . .
H17A H 0.1337 0.1116 -0.4398 0.064 Uiso 1 1 calc R U . . .
H17B H 0.0600 0.0979 -0.4296 0.064 Uiso 1 1 calc R U . . .
C18 C 0.0852(4) 0.1081(3) -0.5378(4) 0.0407(15) Uani 1 1 d . U . . .
C19 C 0.0696(4) 0.1598(3) -0.5497(4) 0.0475(16) Uani 1 1 d . U . . .
H19A H 0.0679 0.1841 -0.5099 0.057 Uiso 1 1 calc R U . . .
C20 C 0.0563(4) 0.1764(3) -0.6221(4) 0.0463(16) Uani 1 1 d . U . . .
H20A H 0.0449 0.2120 -0.6319 0.056 Uiso 1 1 calc R U . . .
C21 C 0.0599(3) 0.1403(2) -0.6781(4) 0.0354(14) Uani 1 1 d . U . . .
H21A H 0.0511 0.1516 -0.7270 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0884(3) 0.0741(3) -0.5972(4) 0.0351(14) Uani 1 1 d . U . . .
H22A H 0.1000 0.0383 -0.5887 0.042 Uiso 1 1 calc R U . . .
C23 C -0.1273(5) -0.4384(4) 0.8943(6) 0.069(2) Uani 1 1 d . U . . .
H23A H -0.1050 -0.4482 0.8509 0.083 Uiso 1 1 calc R U . . .
C24 C -0.1906(5) -0.4535(4) 0.9001(6) 0.081(2) Uani 1 1 d . U . . .
H24A H -0.2099 -0.4751 0.8636 0.098 Uiso 1 1 calc R U . . .
C25 C -0.2242(5) -0.4369(4) 0.9592(6) 0.074(2) Uani 1 1 d . U . . .
H25A H -0.2689 -0.4427 0.9621 0.089 Uiso 1 1 calc R U . . .
C26 C -0.1919(4) -0.4110(4) 1.0161(5) 0.0581(19) Uani 1 1 d . U . . .
C27 C -0.1290(4) -0.3989(4) 1.0051(5) 0.0551(18) Uani 1 1 d . U . . .
H27A H -0.1071 -0.3805 1.0429 0.066 Uiso 1 1 calc R U . . .
C28 C -0.2282(5) -0.3968(5) 1.0851(6) 0.076(2) Uani 1 1 d . U . . .
H28A H -0.2537 -0.3646 1.0755 0.092 Uiso 1 1 calc R U . . .
H28B H -0.2582 -0.4257 1.0967 0.092 Uiso 1 1 calc R U . . .
C29 C -0.1614(9) -0.4248(8) 1.1806(10) 0.1137(19) Uani 1 1 d . U . . .
C30 C -0.1201(7) -0.4052(5) 1.2465(8) 0.1137(19) Uani 1 1 d D U . . .
H30A H -0.0911 -0.3775 1.2278 0.136 Uiso 1 1 calc R U . . .
H30B H -0.1491 -0.3882 1.2824 0.136 Uiso 1 1 calc R U . . .
C31 C -0.0805(6) -0.4448(5) 1.2874(6) 0.1137(19) Uani 1 1 d D U . . .
H31A H -0.0524 -0.4630 1.2517 0.136 Uiso 1 1 calc R U . . .
H31B H -0.1093 -0.4716 1.3089 0.136 Uiso 1 1 calc R U . . .
C32 C -0.0398(6) -0.4226(4) 1.3479(6) 0.124(3) Uani 1 1 d D U . . .
C33 C -0.0382(12) -0.4585(9) 1.4134(7) 0.126(2) Uiso 0.5 1 d D U P C 1
H33A H -0.0387 -0.4959 1.3978 0.151 Uiso 0.5 1 calc R U P C 1
H33B H -0.0754 -0.4520 1.4458 0.151 Uiso 0.5 1 calc R U P C 1
C34 C 0.0228(10) -0.4458(8) 1.4528(13) 0.126(2) Uiso 0.5 1 d D U P C 1
H34C H 0.0275 -0.4678 1.4975 0.151 Uiso 0.5 1 calc R U P C 1
H34D H 0.0600 -0.4517 1.4204 0.151 Uiso 0.5 1 calc R U P C 1
C35 C 0.0170(12) -0.3886(7) 1.4727(8) 0.126(2) Uiso 0.5 1 d D U P C 1
H35C H -0.0230 -0.3742 1.4517 0.151 Uiso 0.5 1 calc R U P C 1
H35D H 0.0531 -0.3688 1.4510 0.151 Uiso 0.5 1 calc R U P C 1
C36 C 0.0167(6) -0.3807(10) 1.5545(8) 0.126(2) Uiso 0.5 1 d D U P C 1
H36A H -0.0092 -0.4088 1.5779 0.151 Uiso 0.5 1 calc R U P C 1
H36B H -0.0033 -0.3464 1.5663 0.151 Uiso 0.5 1 calc R U P C 1
C33' C 0.0132(10) -0.4597(9) 1.3681(14) 0.126(2) Uiso 0.5 1 d D U P C 2
H33C H 0.0422 -0.4650 1.3257 0.151 Uiso 0.5 1 calc R U P C 2
H33D H -0.0042 -0.4943 1.3832 0.151 Uiso 0.5 1 calc R U P C 2
C34' C 0.0487(17) -0.4339(13) 1.4317(18) 0.126(2) Uiso 0.5 1 d . U P C 2
H34A H 0.0471 -0.3951 1.4258 0.151 Uiso 0.5 1 calc R U P C 2
H34B H 0.0940 -0.4449 1.4301 0.151 Uiso 0.5 1 calc R U P C 2
C35' C 0.0174(16) -0.4504(14) 1.5155(19) 0.126(2) Uiso 0.5 1 d . U P C 2
H35A H -0.0229 -0.4307 1.5228 0.151 Uiso 0.5 1 calc R U P C 2
H35B H 0.0071 -0.4885 1.5156 0.151 Uiso 0.5 1 calc R U P C 2
C36' C 0.0622(15) -0.4386(7) 1.580(2) 0.126(2) Uiso 0.5 1 d D U P C 2
H36C H 0.0406 -0.4486 1.6262 0.151 Uiso 0.5 1 calc R U P C 2
H36D H 0.1006 -0.4610 1.5749 0.151 Uiso 0.5 1 calc R U P C 2
C37 C 0.0830(6) -0.3821(5) 1.5856(6) 0.133(3) Uani 1 1 d D U . . .
C38 C 0.1281(7) -0.3677(7) 1.6557(8) 0.108(3) Uani 1 1 d . U . . .
C39 C 0.2021(6) -0.4039(6) 1.7378(7) 0.105(3) Uani 1 1 d . U . . .
H39A H 0.2264 -0.3712 1.7283 0.125 Uiso 1 1 calc R U . . .
H39B H 0.2321 -0.4338 1.7326 0.125 Uiso 1 1 calc R U . . .
C40 C 0.1155(5) -0.3989(5) 1.8372(6) 0.071(2) Uani 1 1 d . U . . .
H40A H 0.0853 -0.3993 1.7982 0.086 Uiso 1 1 calc R U . . .
C41 C 0.1785(5) -0.4025(5) 1.8188(7) 0.082(2) Uani 1 1 d . U . . .
C42 C 0.2213(5) -0.3999(5) 1.8765(7) 0.091(3) Uani 1 1 d . U . . .
H42A H 0.2657 -0.4030 1.8672 0.109 Uiso 1 1 calc R U . . .
C43 C 0.2006(5) -0.3931(6) 1.9451(7) 0.094(3) Uani 1 1 d . U . . .
H43A H 0.2302 -0.3901 1.9844 0.113 Uiso 1 1 calc R U . . .
C44 C 0.1353(5) -0.3904(5) 1.9590(6) 0.080(2) Uani 1 1 d . U . . .
H44A H 0.1208 -0.3852 2.0080 0.096 Uiso 1 1 calc R U . . .
C45 C -0.0096(3) -0.0566(2) 0.2438(4) 0.0268(12) Uani 1 1 d . U . . .
C46 C -0.0445(3) -0.0981(2) 0.2850(4) 0.0268(12) Uani 1 1 d . U . . .
C47 C -0.0621(3) -0.0912(3) 0.3577(4) 0.0297(13) Uani 1 1 d . U . . .
H47A H -0.0562 -0.0578 0.3803 0.036 Uiso 1 1 calc R U . . .
C48 C -0.0880(3) -0.1320(3) 0.3979(4) 0.0303(12) Uani 1 1 d . U . . .
H48A H -0.1004 -0.1263 0.4475 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0962(3) -0.1816(2) 0.3658(4) 0.0264(12) Uani 1 1 d . U . . .
C50 C -0.1214(3) -0.2270(3) 0.4092(4) 0.0294(12) Uani 1 1 d . U . . .
C51 C -0.0980(3) -0.2382(3) 0.4795(4) 0.0297(12) Uani 1 1 d . U . . .
H51A H -0.0659 -0.2164 0.5005 0.036 Uiso 1 1 calc R U . . .
C52 C -0.1215(3) -0.2812(3) 0.5192(4) 0.0279(12) Uani 1 1 d . U . . .
C53 C -0.0963(3) -0.2944(3) 0.5925(4) 0.0306(13) Uani 1 1 d . U . . .
C54 C -0.0715(3) -0.2560(3) 0.6386(4) 0.0303(13) Uani 1 1 d . U . . .
H54A H -0.0715 -0.2201 0.6234 0.036 Uiso 1 1 calc R U . . .
C55 C -0.0469(3) -0.2692(3) 0.7063(4) 0.0335(13) Uani 1 1 d . U . . .
H55A H -0.0295 -0.2423 0.7366 0.040 Uiso 1 1 calc R U . . .
C56 C -0.0468(3) -0.3206(3) 0.7313(4) 0.0295(13) Uani 1 1 d . U . . .
C57 C -0.0715(3) -0.3596(3) 0.6855(4) 0.0359(14) Uani 1 1 d . U . . .
H57A H -0.0718 -0.3953 0.7014 0.043 Uiso 1 1 calc R U . . .
C58 C -0.0956(3) -0.3467(3) 0.6169(4) 0.0336(13) Uani 1 1 d . U . . .
H58A H -0.1120 -0.3737 0.5860 0.040 Uiso 1 1 calc R U . . .
C59 C -0.1677(3) -0.3129(3) 0.4868(4) 0.0316(13) Uani 1 1 d . U . . .
H59A H -0.1844 -0.3419 0.5137 0.038 Uiso 1 1 calc R U . . .
C60 C -0.1902(3) -0.3034(3) 0.4162(4) 0.0314(12) Uani 1 1 d . U . . .
C61 C -0.1661(3) -0.2598(3) 0.3780(4) 0.0316(13) Uani 1 1 d . U . . .
H61A H -0.1808 -0.2527 0.3295 0.038 Uiso 1 1 calc R U . . .
C62 C -0.2354(3) -0.3395(3) 0.3791(4) 0.0328(13) Uani 1 1 d . U . . .
C63 C -0.2370(4) -0.3928(3) 0.3969(5) 0.0411(15) Uani 1 1 d . U . . .
H63A H -0.2115 -0.4056 0.4363 0.049 Uiso 1 1 calc R U . . .
C64 C -0.2754(4) -0.4275(3) 0.3577(5) 0.0415(15) Uani 1 1 d . U . . .
H64A H -0.2771 -0.4636 0.3713 0.050 Uiso 1 1 calc R U . . .
C65 C -0.3110(3) -0.4094(3) 0.2988(4) 0.0323(14) Uani 1 1 d . U . . .
C66 C -0.3108(3) -0.3558(3) 0.2819(4) 0.0341(14) Uani 1 1 d . U . . .
H66A H -0.3358 -0.3430 0.2421 0.041 Uiso 1 1 calc R U . . .
C67 C -0.2747(3) -0.3216(3) 0.3225(4) 0.0357(14) Uani 1 1 d . U . . .
H67A H -0.2764 -0.2850 0.3119 0.043 Uiso 1 1 calc R U . . .
C68 C -0.0810(3) -0.1880(3) 0.2921(4) 0.0312(13) Uani 1 1 d . U . . .
H68A H -0.0884 -0.2211 0.2692 0.037 Uiso 1 1 calc R U . . .
C69 C -0.0550(3) -0.1469(2) 0.2509(4) 0.0307(13) Uani 1 1 d . U . . .
H69A H -0.0445 -0.1519 0.2005 0.037 Uiso 1 1 calc R U . . .
C70 C -0.0210(3) -0.3332(3) 0.8050(4) 0.0326(14) Uani 1 1 d . U . . .
C71 C -0.3504(3) -0.4463(3) 0.2535(4) 0.0310(14) Uani 1 1 d . U . . .
C72 C 0.1545(3) 0.0551(3) 0.1151(4) 0.0292(14) Uani 1 1 d . U . . .
C73 C 0.1949(3) 0.0903(3) 0.0699(4) 0.0304(13) Uani 1 1 d . U . . .
C74 C 0.2280(4) 0.0711(3) 0.0092(5) 0.0447(16) Uani 1 1 d . U . . .
H74A H 0.2243 0.0349 -0.0037 0.054 Uiso 1 1 calc R U . . .
C75 C 0.2658(4) 0.1032(3) -0.0321(5) 0.0447(16) Uani 1 1 d . U . . .
H75A H 0.2889 0.0887 -0.0722 0.054 Uiso 1 1 calc R U . . .
C76 C 0.2713(3) 0.1571(3) -0.0168(4) 0.0340(14) Uani 1 1 d . U . . .
C77 C 0.2359(3) 0.1770(3) 0.0419(4) 0.0333(13) Uani 1 1 d . U . . .
H77A H 0.2372 0.2136 0.0526 0.040 Uiso 1 1 calc R U . . .
C78 C 0.1987(3) 0.1435(3) 0.0849(4) 0.0325(13) Uani 1 1 d . U . . .
H78A H 0.1755 0.1576 0.1253 0.039 Uiso 1 1 calc R U . . .
C79 C 0.3178(3) 0.1910(3) -0.0557(4) 0.0366(14) Uani 1 1 d . U . . .
C80 C 0.3393(4) 0.1810(3) -0.1265(4) 0.0399(14) Uani 1 1 d . U . . .
H80A H 0.3206 0.1529 -0.1536 0.048 Uiso 1 1 calc R U . . .
C81 C 0.3881(4) 0.2111(3) -0.1594(4) 0.0395(14) Uani 1 1 d . U . . .
C82 C 0.4127(4) 0.1993(3) -0.2326(4) 0.0426(15) Uani 1 1 d . U . . .
C83 C 0.4122(4) 0.1484(3) -0.2622(5) 0.0525(17) Uani 1 1 d . U . . .
H83A H 0.3944 0.1204 -0.2340 0.063 Uiso 1 1 calc R U . . .
C84 C 0.4368(4) 0.1373(4) -0.3310(5) 0.0531(18) Uani 1 1 d . U . . .
H84A H 0.4339 0.1026 -0.3504 0.064 Uiso 1 1 calc R U . . .
C85 C 0.4653(4) 0.1764(3) -0.3713(5) 0.0475(17) Uani 1 1 d . U . . .
C86 C 0.4665(4) 0.2278(3) -0.3451(4) 0.0450(16) Uani 1 1 d . U . . .
H86A H 0.4852 0.2550 -0.3738 0.054 Uiso 1 1 calc R U . . .
C87 C 0.4405(4) 0.2391(3) -0.2772(5) 0.0466(16) Uani 1 1 d . U . . .
H87A H 0.4411 0.2745 -0.2599 0.056 Uiso 1 1 calc R U . . .
C88 C 0.4125(3) 0.2537(3) -0.1193(4) 0.0367(14) Uani 1 1 d . U . . .
H88A H 0.4444 0.2755 -0.1406 0.044 Uiso 1 1 calc R U . . .
C89 C 0.3906(3) 0.2645(3) -0.0486(4) 0.0331(13) Uani 1 1 d . U . . .
C90 C 0.3437(3) 0.2334(3) -0.0181(4) 0.0345(13) Uani 1 1 d . U . . .
H90A H 0.3288 0.2412 0.0301 0.041 Uiso 1 1 calc R U . . .
C91 C 0.4175(3) 0.3089(3) -0.0052(4) 0.0316(13) Uani 1 1 d . U . . .
C92 C 0.4322(3) 0.3571(3) -0.0390(4) 0.0340(13) Uani 1 1 d . U . . .
H92A H 0.4246 0.3619 -0.0901 0.041 Uiso 1 1 calc R U . . .
C93 C 0.4576(3) 0.3975(3) 0.0021(4) 0.0320(13) Uani 1 1 d . U . . .
H93A H 0.4689 0.4297 -0.0213 0.038 Uiso 1 1 calc R U . . .
C94 C 0.4670(3) 0.3921(2) 0.0771(4) 0.0268(12) Uani 1 1 d . U . . .
C95 C 0.4514(3) 0.3444(3) 0.1099(4) 0.0299(13) Uani 1 1 d . U . . .
H95A H 0.4580 0.3400 0.1612 0.036 Uiso 1 1 calc R U . . .
C96 C 0.4266(3) 0.3037(3) 0.0697(4) 0.0316(13) Uani 1 1 d . U . . .
H96A H 0.4157 0.2716 0.0935 0.038 Uiso 1 1 calc R U . . .
C97 C 0.4937(4) 0.1650(4) -0.4459(5) 0.0500(19) Uani 1 1 d . U . . .
C98 C 0.4977(3) 0.4350(3) 0.1208(4) 0.0258(13) Uani 1 1 d . U . . .
C99 C 0.3675(9) -0.0007(6) 0.6222(19) 0.29(2) Uani 1 1 d . . . . .
H99A H 0.3463 -0.0336 0.6365 0.347 Uiso 1 1 calc R U . . .
H99B H 0.4075 0.0029 0.6496 0.347 Uiso 1 1 calc R U . . .
H99C H 0.3765 -0.0013 0.5693 0.347 Uiso 1 1 calc R U . . .
O17 O 0.3274(4) 0.0423(4) 0.6384(6) 0.121(3) Uani 1 1 d . . . . .
H17O H 0.3004 0.0459 0.6045 0.145 Uiso 1 1 calc R U . . .
C100 C -0.2798(7) -0.5787(7) 0.7697(11) 0.140(6) Uani 1 1 d . . . . .
H10E H -0.3007 -0.5563 0.7329 0.168 Uiso 1 1 calc R U . . .
H10F H -0.3035 -0.5771 0.8160 0.168 Uiso 1 1 calc R U . . .
H10G H -0.2787 -0.6152 0.7519 0.168 Uiso 1 1 calc R U . . .
O18 O -0.2153(4) -0.5602(4) 0.7816(5) 0.101(3) Uani 1 1 d . . . . .
H18O H -0.2010 -0.5472 0.7424 0.122 Uiso 1 1 calc R U . . .
C101 C -0.2425(10) -0.2334(10) 1.1761(18) 0.124(10) Uiso 0.5 1 d D . P . .
H11E H -0.2288 -0.2039 1.1452 0.149 Uiso 0.5 1 calc R U P . .
H11F H -0.2562 -0.2201 1.2242 0.149 Uiso 0.5 1 calc R U P . .
H11G H -0.2780 -0.2518 1.1524 0.149 Uiso 0.5 1 calc R U P . .
O19 O -0.1889(6) -0.2702(5) 1.1861(8) 0.075(4) Uiso 0.5 1 d D . P . .
H19O H -0.1701 -0.2745 1.1457 0.091 Uiso 0.5 1 calc R U P . .
O20 O 0.1086(3) -0.2507(3) -0.2176(4) 0.0704(18) Uani 1 1 d . . . . .
H20C H 0.1139 -0.2709 -0.2544 0.084 Uiso 1 1 d R U . . .
H20D H 0.0778 -0.2624 -0.1920 0.084 Uiso 1 1 d R U . . .
O21 O 0.1290(4) 0.2502(4) -0.4379(5) 0.103(3) Uani 1 1 d . . . . .
H21B H 0.0977 0.2660 -0.4177 0.123 Uiso 1 1 d R U . . .
H21D H 0.1414 0.2748 -0.4663 0.123 Uiso 1 1 d 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 0.0033 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
_geom_angle_publ_flag
O15 Cu1 O7 171.0(2) 3_545 3_455 ?
O15 Cu1 O11 87.8(2) 3_545 . ?
O7 Cu1 O11 91.9(2) 3_455 . ?
O15 Cu1 O5 91.7(2) 3_545 . ?
O7 Cu1 O5 85.7(2) 3_455 . ?
O11 Cu1 O5 161.17(19) . . ?
O15 Cu1 N4 93.4(2) 3_545 1_556 ?
O7 Cu1 N4 95.6(2) 3_455 1_556 ?
O11 Cu1 N4 100.0(2) . 1_556 ?
O5 Cu1 N4 98.8(2) . 1_556 ?
O15 Cu1 Cu2 85.68(15) 3_545 . ?
O7 Cu1 Cu2 85.38(15) 3_455 . ?
O11 Cu1 Cu2 80.62(14) . . ?
O5 Cu1 Cu2 80.58(14) . . ?
N4 Cu1 Cu2 178.83(15) 1_556 . ?
O6 Cu2 O12 171.8(2) . . ?
O6 Cu2 O16 92.0(2) . 3_545 ?
O12 Cu2 O16 87.2(2) . 3_545 ?
O6 Cu2 O8 88.1(2) . 3_455 ?
O12 Cu2 O8 90.2(2) . 3_455 ?
O16 Cu2 O8 162.5(2) 3_545 3_455 ?
O6 Cu2 N1 89.2(2) . . ?
O12 Cu2 N1 99.0(2) . . ?
O16 Cu2 N1 99.7(2) 3_545 . ?
O8 Cu2 N1 97.8(2) 3_455 . ?
O6 Cu2 Cu1 85.81(14) . . ?
O12 Cu2 Cu1 86.03(15) . . ?
O16 Cu2 Cu1 80.94(14) 3_545 . ?
O8 Cu2 Cu1 81.62(14) 3_455 . ?
N1 Cu2 Cu1 174.95(14) . . ?
O10 Cu3 O13 171.8(2) 4_546 . ?
O10 Cu3 N5 93.9(3) 4_546 . ?
O13 Cu3 N5 86.8(2) . . ?
O10 Cu3 N8 90.2(3) 4_546 1_554 ?
O13 Cu3 N8 92.3(2) . 1_554 ?
N5 Cu3 N8 157.8(3) . 1_554 ?
C72 O5 Cu1 124.9(4) . . ?
C72 O6 Cu2 120.8(4) . . ?
C98 O7 Cu1 120.7(4) . 3 ?
C98 O8 Cu2 123.1(4) . 3 ?
C97 O10 Cu3 111.3(6) . 4_553 ?
C45 O11 Cu1 124.8(4) . . ?
C45 O12 Cu2 119.9(4) . . ?
C70 O13 Cu3 109.1(4) . . ?
C71 O15 Cu1 119.5(4) . 3_445 ?
C71 O16 Cu2 124.9(4) . 3_445 ?
C1 N1 C5 117.6(6) . . ?
C1 N1 Cu2 117.5(4) . . ?
C5 N1 Cu2 124.3(4) . . ?
C7 N2 C6 124.6(7) . . ?
C7 N2 H2A 117.7 . . ?
C6 N2 H2A 117.7 . . ?
C16' N3 C17 116.3(11) . . ?
C17 N3 C16 129.3(9) . . ?
C17 N3 H3N 115.3 . . ?
C16 N3 H3N 115.3 . . ?
C22 N4 C21 118.4(6) . . ?
C22 N4 Cu1 123.1(5) . 1_554 ?
C21 N4 Cu1 118.3(4) . 1_554 ?
C23 N5 C27 116.1(8) . . ?
C23 N5 Cu3 122.1(6) . . ?
C27 N5 Cu3 121.8(6) . . ?
C29 N6 C28 120.7(13) . . ?
C29 N6 H6A 119.6 . . ?
C28 N6 H6A 119.6 . . ?
C38 N7 C39 119.7(14) . . ?
C38 N7 H7A 120.2 . . ?
C39 N7 H7A 120.2 . . ?
C44 N8 C40 117.5(8) . . ?
C44 N8 Cu3 120.0(6) . 1_556 ?
C40 N8 Cu3 122.1(6) . 1_556 ?
N1 C1 C2 122.3(6) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 119.2(7) . . ?
C3 C2 H2B 120.4 . . ?
C1 C2 H2B 120.4 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 115.8(6) . . ?
C5 C4 C6 121.3(6) . . ?
C3 C4 C6 122.9(6) . . ?
N1 C5 C4 124.3(6) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
N2 C6 C4 113.2(6) . . ?
N2 C6 H6B 108.9 . . ?
C4 C6 H6B 108.9 . . ?
N2 C6 H6C 108.9 . . ?
C4 C6 H6C 108.9 . . ?
H6B C6 H6C 107.8 . . ?
O1 C7 N2 121.1(8) . . ?
O1 C7 C8 121.1(9) . . ?
N2 C7 C8 117.9(9) . . ?
C9 C8 C7 115.1(11) . . ?
C9' C8 C7 121.4(13) . . ?
C8 C9 C10 115.4(14) . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 115.7(16) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C10 105.4(16) . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C11 C12 C13 111.2(15) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 113.3(15) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 112.4(15) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 107.2(15) . . ?
C14 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
O2 C16 N3 99.6(12) . . ?
O2 C16 C15 129.1(15) . . ?
N3 C16 C15 126.8(14) . . ?
C8 C9' C10' 128.3(18) . . ?
C8 C9' H9'A 105.2 . . ?
C10' C9' H9'A 105.2 . . ?
C8 C9' H9'B 105.2 . . ?
C10' C9' H9'B 105.2 . . ?
H9'A C9' H9'B 105.9 . . ?
C11' C10' C9' 106.3(18) . . ?
C11' C10' H10C 110.5 . . ?
C9' C10' H10C 110.5 . . ?
C11' C10' H10D 110.5 . . ?
C9' C10' H10D 110.5 . . ?
H10C C10' H10D 108.7 . . ?
C10' C11' C12' 108.8(17) . . ?
C10' C11' H11C 109.9 . . ?
C12' C11' H11C 109.9 . . ?
C10' C11' H11D 109.9 . . ?
C12' C11' H11D 109.9 . . ?
H11C C11' H11D 108.3 . . ?
C13' C12' C11' 117.7(19) . . ?
C13' C12' H12C 107.9 . . ?
C11' C12' H12C 107.9 . . ?
C13' C12' H12D 107.9 . . ?
C11' C12' H12D 107.9 . . ?
H12C C12' H12D 107.2 . . ?
C12' C13' C14' 112.6(19) . . ?
C12' C13' H13C 109.1 . . ?
C14' C13' H13C 109.1 . . ?
C12' C13' H13D 109.1 . . ?
C14' C13' H13D 109.1 . . ?
H13C C13' H13D 107.8 . . ?
C15' C14' C13' 114.8(18) . . ?
C15' C14' H14C 108.6 . . ?
C13' C14' H14C 108.6 . . ?
C15' C14' H14D 108.6 . . ?
C13' C14' H14D 108.6 . . ?
H14C C14' H14D 107.6 . . ?
C14' C15' C16' 105.4(16) . . ?
C14' C15' H15C 110.7 . . ?
C16' C15' H15C 110.7 . . ?
C14' C15' H15D 110.7 . . ?
C16' C15' H15D 110.7 . . ?
H15C C15' H15D 108.8 . . ?
N3 C16' O2' 128.3(16) . . ?
N3 C16' C15' 112.9(15) . . ?
O2' C16' C15' 102.7(15) . . ?
N3 C17 C18 116.6(7) . . ?
N3 C17 H17A 108.1 . . ?
C18 C17 H17A 108.1 . . ?
N3 C17 H17B 108.1 . . ?
C18 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 C22 119.0(7) . . ?
C19 C18 C17 118.7(7) . . ?
C22 C18 C17 122.3(7) . . ?
C18 C19 C20 118.8(7) . . ?
C18 C19 H19A 120.6 . . ?
C20 C19 H19A 120.6 . . ?
C21 C20 C19 118.9(7) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
N4 C21 C20 122.3(7) . . ?
N4 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
N4 C22 C18 122.6(7) . . ?
N4 C22 H22A 118.7 . . ?
C18 C22 H22A 118.7 . . ?
N5 C23 C24 125.0(9) . . ?
N5 C23 H23A 117.5 . . ?
C24 C23 H23A 117.5 . . ?
C25 C24 C23 118.3(10) . . ?
C25 C24 H24A 120.9 . . ?
C23 C24 H24A 120.9 . . ?
C24 C25 C26 118.7(10) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
C27 C26 C25 117.6(9) . . ?
C27 C26 C28 123.6(9) . . ?
C25 C26 C28 118.8(9) . . ?
N5 C27 C26 123.9(9) . . ?
N5 C27 H27A 118.1 . . ?
C26 C27 H27A 118.1 . . ?
N6 C28 C26 113.9(9) . . ?
N6 C28 H28A 108.8 . . ?
C26 C28 H28A 108.8 . . ?
N6 C28 H28B 108.8 . . ?
C26 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
O3 C29 N6 123.5(18) . . ?
O3 C29 C30 124.9(18) . . ?
N6 C29 C30 111.5(16) . . ?
C31 C30 C29 118.4(13) . . ?
C31 C30 H30A 107.7 . . ?
C29 C30 H30A 107.7 . . ?
C31 C30 H30B 107.7 . . ?
C29 C30 H30B 107.7 . . ?
H30A C30 H30B 107.1 . . ?
C30 C31 C32 115.3(11) . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 111.51(15) . . ?
C33' C32 C31 111.44(15) . . ?
C32 C33 C34 105.5(16) . . ?
C32 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
C35 C34 C33 104.7(17) . . ?
C35 C34 H34C 110.8 . . ?
C33 C34 H34C 110.8 . . ?
C35 C34 H34D 110.8 . . ?
C33 C34 H34D 110.8 . . ?
H34C C34 H34D 108.9 . . ?
C34 C35 C36 111.55(15) . . ?
C34 C35 H35C 109.3 . . ?
C36 C35 H35C 109.3 . . ?
C34 C35 H35D 109.3 . . ?
C36 C35 H35D 109.3 . . ?
H35C C35 H35D 108.0 . . ?
C35 C36 C37 111.51(15) . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C32 C33' C34' 106.2(18) . . ?
C32 C33' H33C 110.5 . . ?
C34' C33' H33C 110.5 . . ?
C32 C33' H33D 110.5 . . ?
C34' C33' H33D 110.5 . . ?
H33C C33' H33D 108.7 . . ?
C33' C34' C35' 113(3) . . ?
C33' C34' H34A 109.1 . . ?
C35' C34' H34A 109.1 . . ?
C33' C34' H34B 109.1 . . ?
C35' C34' H34B 109.1 . . ?
H34A C34' H34B 107.8 . . ?
C36' C35' C34' 113(3) . . ?
C36' C35' H35A 108.9 . . ?
C34' C35' H35A 108.9 . . ?
C36' C35' H35B 108.9 . . ?
C34' C35' H35B 108.9 . . ?
H35A C35' H35B 107.7 . . ?
C37 C36' C35' 115(2) . . ?
C37 C36' H36C 108.6 . . ?
C35' C36' H36C 108.6 . . ?
C37 C36' H36D 108.6 . . ?
C35' C36' H36D 108.6 . . ?
H36C C36' H36D 107.6 . . ?
C36 C37 C38 145.8(10) . . ?
C36' C37 C38 115.9(16) . . ?
O4 C38 N7 127.5(18) . . ?
O4 C38 C37 121.2(13) . . ?
N7 C38 C37 111.1(15) . . ?
N7 C39 C41 116.6(10) . . ?
N7 C39 H39A 108.1 . . ?
C41 C39 H39A 108.1 . . ?
N7 C39 H39B 108.1 . . ?
C41 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
N8 C40 C41 125.0(10) . . ?
N8 C40 H40A 117.5 . . ?
C41 C40 H40A 117.5 . . ?
C40 C41 C42 116.1(10) . . ?
C40 C41 C39 122.7(10) . . ?
C42 C41 C39 120.9(10) . . ?
C43 C42 C41 120.3(10) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 119.8(11) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
N8 C44 C43 121.0(10) . . ?
N8 C44 H44A 119.5 . . ?
C43 C44 H44A 119.5 . . ?
O11 C45 O12 125.5(6) . . ?
O11 C45 C46 117.7(6) . . ?
O12 C45 C46 116.7(6) . . ?
C47 C46 C69 119.5(6) . . ?
C47 C46 C45 121.6(6) . . ?
C69 C46 C45 118.7(6) . . ?
C48 C47 C46 121.1(6) . . ?
C48 C47 H47A 119.4 . . ?
C46 C47 H47A 119.4 . . ?
C47 C48 C49 120.2(6) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C68 C49 C48 118.7(6) . . ?
C68 C49 C50 120.1(6) . . ?
C48 C49 C50 121.2(6) . . ?
C61 C50 C51 119.6(6) . . ?
C61 C50 C49 119.3(5) . . ?
C51 C50 C49 121.0(6) . . ?
C52 C51 C50 120.4(6) . . ?
C52 C51 H51A 119.8 . . ?
C50 C51 H51A 119.8 . . ?
C59 C52 C51 118.6(6) . . ?
C59 C52 C53 120.3(6) . . ?
C51 C52 C53 121.1(6) . . ?
C54 C53 C58 118.1(6) . . ?
C54 C53 C52 121.6(6) . . ?
C58 C53 C52 120.3(6) . . ?
C55 C54 C53 120.6(6) . . ?
C55 C54 H54A 119.7 . . ?
C53 C54 H54A 119.7 . . ?
C54 C55 C56 121.7(6) . . ?
C54 C55 H55A 119.1 . . ?
C56 C55 H55A 119.1 . . ?
C55 C56 C57 118.2(6) . . ?
C55 C56 C70 120.1(6) . . ?
C57 C56 C70 121.7(6) . . ?
C58 C57 C56 120.4(6) . . ?
C58 C57 H57A 119.8 . . ?
C56 C57 H57A 119.8 . . ?
C57 C58 C53 120.9(6) . . ?
C57 C58 H58A 119.5 . . ?
C53 C58 H58A 119.5 . . ?
C52 C59 C60 122.0(6) . . ?
C52 C59 H59A 119.0 . . ?
C60 C59 H59A 119.0 . . ?
C59 C60 C61 118.2(6) . . ?
C59 C60 C62 122.1(6) . . ?
C61 C60 C62 119.6(6) . . ?
C50 C61 C60 121.3(6) . . ?
C50 C61 H61A 119.4 . . ?
C60 C61 H61A 119.4 . . ?
C63 C62 C67 118.2(6) . . ?
C63 C62 C60 120.7(6) . . ?
C67 C62 C60 121.0(6) . . ?
C64 C63 C62 120.7(7) . . ?
C64 C63 H63A 119.7 . . ?
C62 C63 H63A 119.7 . . ?
C65 C64 C63 120.1(7) . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C66 119.4(6) . . ?
C64 C65 C71 121.2(6) . . ?
C66 C65 C71 119.4(6) . . ?
C67 C66 C65 120.1(7) . . ?
C67 C66 H66A 119.9 . . ?
C65 C66 H66A 119.9 . . ?
C66 C67 C62 121.4(7) . . ?
C66 C67 H67A 119.3 . . ?
C62 C67 H67A 119.3 . . ?
C49 C68 C69 121.5(6) . . ?
C49 C68 H68A 119.3 . . ?
C69 C68 H68A 119.3 . . ?
C68 C69 C46 118.9(6) . . ?
C68 C69 H69A 120.6 . . ?
C46 C69 H69A 120.6 . . ?
O14 C70 O13 122.5(6) . . ?
O14 C70 C56 121.5(6) . . ?
O13 C70 C56 116.0(6) . . ?
O15 C71 O16 126.6(6) . . ?
O15 C71 C65 116.0(6) . . ?
O16 C71 C65 117.3(6) . . ?
O5 C72 O6 125.4(6) . . ?
O5 C72 C73 117.3(6) . . ?
O6 C72 C73 117.3(6) . . ?
C78 C73 C74 118.0(6) . . ?
C78 C73 C72 120.8(6) . . ?
C74 C73 C72 121.1(6) . . ?
C75 C74 C73 121.2(7) . . ?
C75 C74 H74A 119.4 . . ?
C73 C74 H74A 119.4 . . ?
C74 C75 C76 121.6(7) . . ?
C74 C75 H75A 119.2 . . ?
C76 C75 H75A 119.2 . . ?
C77 C76 C75 117.4(6) . . ?
C77 C76 C79 120.5(6) . . ?
C75 C76 C79 121.8(6) . . ?
C78 C77 C76 120.5(6) . . ?
C78 C77 H77A 119.7 . . ?
C76 C77 H77A 119.7 . . ?
C73 C78 C77 121.1(6) . . ?
C73 C78 H78A 119.4 . . ?
C77 C78 H78A 119.4 . . ?
C90 C79 C80 118.2(6) . . ?
C90 C79 C76 118.3(6) . . ?
C80 C79 C76 123.4(6) . . ?
C79 C80 C81 122.0(6) . . ?
C79 C80 H80A 119.0 . . ?
C81 C80 H80A 119.0 . . ?
C88 C81 C80 117.5(6) . . ?
C88 C81 C82 120.3(6) . . ?
C80 C81 C82 122.2(6) . . ?
C83 C82 C87 116.2(7) . . ?
C83 C82 C81 122.5(7) . . ?
C87 C82 C81 121.3(7) . . ?
C84 C83 C82 122.1(8) . . ?
C84 C83 H83A 118.9 . . ?
C82 C83 H83A 118.9 . . ?
C85 C84 C83 120.0(8) . . ?
C85 C84 H84A 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C84 C85 C86 120.3(7) . . ?
C84 C85 C97 121.0(8) . . ?
C86 C85 C97 118.7(8) . . ?
C87 C86 C85 119.7(8) . . ?
C87 C86 H86A 120.1 . . ?
C85 C86 H86A 120.1 . . ?
C86 C87 C82 121.6(8) . . ?
C86 C87 H87A 119.2 . . ?
C82 C87 H87A 119.2 . . ?
C89 C88 C81 120.9(6) . . ?
C89 C88 H88A 119.6 . . ?
C81 C88 H88A 119.6 . . ?
C90 C89 C88 119.6(6) . . ?
C90 C89 C91 119.3(6) . . ?
C88 C89 C91 121.0(6) . . ?
C89 C90 C79 121.7(6) . . ?
C89 C90 H90A 119.2 . . ?
C79 C90 H90A 119.2 . . ?
C96 C91 C92 118.9(6) . . ?
C96 C91 C89 120.4(6) . . ?
C92 C91 C89 120.7(6) . . ?
C93 C92 C91 119.8(6) . . ?
C93 C92 H92A 120.1 . . ?
C91 C92 H92A 120.1 . . ?
C92 C93 C94 121.0(6) . . ?
C92 C93 H93A 119.5 . . ?
C94 C93 H93A 119.5 . . ?
C93 C94 C95 118.5(6) . . ?
C93 C94 C98 120.8(6) . . ?
C95 C94 C98 120.6(6) . . ?
C96 C95 C94 121.2(6) . . ?
C96 C95 H95A 119.4 . . ?
C94 C95 H95A 119.4 . . ?
C95 C96 C91 120.5(6) . . ?
C95 C96 H96A 119.7 . . ?
C91 C96 H96A 119.7 . . ?
O9 C97 O10 123.3(7) . . ?
O9 C97 C85 121.5(8) . . ?
O10 C97 C85 115.2(8) . . ?
O7 C98 O8 125.6(6) . . ?
O7 C98 C94 117.6(6) . . ?
O8 C98 C94 116.8(6) . . ?
O17 C99 H99A 109.5 . . ?
O17 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O17 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C99 O17 H17O 109.5 . . ?
O18 C100 H10E 109.5 . . ?
O18 C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O18 C100 H10G 109.5 . . ?
H10E C100 H10G 109.5 . . ?
H10F C100 H10G 109.5 . . ?
C100 O18 H18O 109.5 . . ?
O19 C101 H11E 109.5 . . ?
O19 C101 H11F 109.5 . . ?
H11E C101 H11F 109.5 . . ?
O19 C101 H11G 109.5 . . ?
H11E C101 H11G 109.5 . . ?
H11F C101 H11G 109.5 . . ?
C101 O19 H19O 109.5 . . ?
H20C O20 H20D 108.5 . . ?
H21B O21 H21D 98.9 . . ?
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 O15 1.940(4) 3_545 ?
Cu1 O7 1.943(4) 3_455 ?
Cu1 O11 2.000(5) . ?
Cu1 O5 2.005(4) . ?
Cu1 N4 2.164(6) 1_556 ?
Cu1 Cu2 2.6843(9) . ?
Cu2 O6 1.933(5) . ?
Cu2 O12 1.937(5) . ?
Cu2 O16 1.957(5) 3_545 ?
Cu2 O8 2.000(4) 3_455 ?
Cu2 N1 2.189(6) . ?
Cu3 O10 1.913(6) 4_546 ?
Cu3 O13 1.917(5) . ?
Cu3 N5 2.054(7) . ?
Cu3 N8 2.079(7) 1_554 ?
O1 C7 1.273(11) . ?
O3 C29 1.240(19) . ?
O4 C38 1.202(18) . ?
O5 C72 1.249(8) . ?
O6 C72 1.271(8) . ?
O7 C98 1.254(8) . ?
O7 Cu1 1.943(4) 3 ?
O8 C98 1.276(8) . ?
O8 Cu2 2.000(4) 3 ?
O9 C97 1.222(11) . ?
O10 C97 1.296(11) . ?
O10 Cu3 1.913(6) 4_553 ?
O11 C45 1.256(8) . ?
O12 C45 1.272(8) . ?
O13 C70 1.302(9) . ?
O14 C70 1.224(9) . ?
O15 C71 1.261(9) . ?
O15 Cu1 1.940(4) 3_445 ?
O16 C71 1.262(8) . ?
O16 Cu2 1.957(5) 3_445 ?
N1 C1 1.333(9) . ?
N1 C5 1.343(8) . ?
N2 C7 1.294(11) . ?
N2 C6 1.461(9) . ?
N2 H2A 0.8800 . ?
N3 C16' 1.206(18) . ?
N3 C17 1.425(11) . ?
N3 C16 1.456(18) . ?
N3 H3N 0.8800 . ?
N4 C22 1.343(9) . ?
N4 C21 1.348(8) . ?
N4 Cu1 2.164(6) 1_554 ?
N5 C23 1.296(10) . ?
N5 C27 1.353(11) . ?
N6 C29 1.24(2) . ?
N6 C28 1.448(15) . ?
N6 H6A 0.8800 . ?
N7 C38 1.272(16) . ?
N7 C39 1.433(16) . ?
N7 H7A 0.8800 . ?
N8 C44 1.322(12) . ?
N8 C40 1.324(11) . ?
N8 Cu3 2.079(7) 1_556 ?
C1 C2 1.402(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.335(10) . ?
C2 H2B 0.9500 . ?
C3 C4 1.411(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(9) . ?
C4 C6 1.496(10) . ?
C5 H5A 0.9500 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C7 C8 1.525(14) . ?
C8 C9 1.347(19) . ?
C8 C9' 1.39(2) . ?
O2 C16 1.45(2) . ?
C9 C10 1.44(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.62(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.55(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.56(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.46(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.51(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.51(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O2' C16' 1.28(2) . ?
C9' C10' 1.68(3) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C10' C11' 1.44(3) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.64(3) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.38(3) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' C14' 1.55(3) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' C15' 1.54(3) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' C16' 1.59(3) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C17 C18 1.515(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.367(11) . ?
C18 C22 1.385(10) . ?
C19 C20 1.410(11) . ?
C19 H19A 0.9500 . ?
C20 C21 1.369(10) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(14) . ?
C23 H23A 0.9500 . ?
C24 C25 1.352(15) . ?
C24 H24A 0.9500 . ?
C25 C26 1.399(14) . ?
C25 H25A 0.9500 . ?
C26 C27 1.369(12) . ?
C26 C28 1.510(14) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.56(2) . ?
C30 C31 1.4995(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5006(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.4998(15) . ?
C32 C33' 1.5002(15) . ?
C33 C34 1.5002(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.4997(15) . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C35 C36 1.4999(15) . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36 C37 1.4999(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C33' C34' 1.52(4) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' C35' 1.71(4) . ?
C34' H34A 0.9900 . ?
C34' H34B 0.9900 . ?
C35' C36' 1.53(4) . ?
C35' H35A 0.9900 . ?
C35' H35B 0.9900 . ?
C36' C37 1.5001(15) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37 C38 1.63(2) . ?
C39 C41 1.553(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.366(14) . ?
C40 H40A 0.9500 . ?
C41 C42 1.381(16) . ?
C42 C43 1.330(15) . ?
C42 H42A 0.9500 . ?
C43 C44 1.394(15) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.485(8) . ?
C46 C47 1.382(9) . ?
C46 C69 1.402(9) . ?
C47 C48 1.378(9) . ?
C47 H47A 0.9500 . ?
C48 C49 1.396(9) . ?
C48 H48A 0.9500 . ?
C49 C68 1.387(9) . ?
C49 C50 1.492(8) . ?
C50 C61 1.375(9) . ?
C50 C51 1.398(9) . ?
C51 C52 1.398(9) . ?
C51 H51A 0.9500 . ?
C52 C59 1.388(9) . ?
C52 C53 1.472(9) . ?
C53 C54 1.385(9) . ?
C53 C58 1.398(9) . ?
C54 C55 1.376(9) . ?
C54 H54A 0.9500 . ?
C55 C56 1.379(9) . ?
C55 H55A 0.9500 . ?
C56 C57 1.393(10) . ?
C56 C70 1.478(9) . ?
C57 C58 1.384(9) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.388(9) . ?
C59 H59A 0.9500 . ?
C60 C61 1.401(9) . ?
C60 C62 1.478(9) . ?
C61 H61A 0.9500 . ?
C62 C63 1.390(10) . ?
C62 C67 1.394(10) . ?
C63 C64 1.390(10) . ?
C63 H63A 0.9500 . ?
C64 C65 1.384(10) . ?
C64 H64A 0.9500 . ?
C65 C66 1.394(10) . ?
C65 C71 1.494(9) . ?
C66 C67 1.367(9) . ?
C66 H66A 0.9500 . ?
C67 H67A 0.9500 . ?
C68 C69 1.393(9) . ?
C68 H68A 0.9500 . ?
C69 H69A 0.9500 . ?
C72 C73 1.478(9) . ?
C73 C78 1.380(9) . ?
C73 C74 1.391(10) . ?
C74 C75 1.360(10) . ?
C74 H74A 0.9500 . ?
C75 C76 1.398(10) . ?
C75 H75A 0.9500 . ?
C76 C77 1.393(9) . ?
C76 C79 1.480(9) . ?
C77 C78 1.392(9) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C90 1.385(9) . ?
C79 C80 1.386(10) . ?
C80 C81 1.410(10) . ?
C80 H80A 0.9500 . ?
C81 C88 1.398(10) . ?
C81 C82 1.458(10) . ?
C82 C83 1.399(11) . ?
C82 C87 1.419(11) . ?
C83 C84 1.382(11) . ?
C83 H83A 0.9500 . ?
C84 C85 1.370(12) . ?
C84 H84A 0.9500 . ?
C85 C86 1.386(11) . ?
C85 C97 1.507(11) . ?
C86 C87 1.381(10) . ?
C86 H86A 0.9500 . ?
C87 H87A 0.9500 . ?
C88 C89 1.391(9) . ?
C88 H88A 0.9500 . ?
C89 C90 1.377(9) . ?
C89 C91 1.485(9) . ?
C90 H90A 0.9500 . ?
C91 C96 1.380(10) . ?
C91 C92 1.403(10) . ?
C92 C93 1.374(9) . ?
C92 H92A 0.9500 . ?
C93 C94 1.384(9) . ?
C93 H93A 0.9500 . ?
C94 C95 1.386(9) . ?
C94 C98 1.492(9) . ?
C95 C96 1.366(9) . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
C99 O17 1.407(17) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
O17 H17O 0.8400 . ?
C100 O18 1.447(16) . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C100 H10G 0.9800 . ?
O18 H18O 0.8400 . ?
C101 O19 1.4705(15) . ?
C101 H11E 0.9800 . ?
C101 H11F 0.9800 . ?
C101 H11G 0.9800 . ?
O19 H19O 0.8400 . ?
O20 H20C 0.8499 . ?
O20 H20D 0.8500 . ?
O21 H21B 0.8499 . ?
O21 H21D 0.8501 . ?
