#------------------------------------------------------------------------------
#$Date: 2024-09-06 01:48:31 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294473 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/20/1572086.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_1572086
loop_
_publ_author_name
'Chen, Zhao-Nian'
'Zhang, Le-Ping'
'Wu, Huai-Li'
'Qi, Qiao-Yan'
'Yan, Meng'
'Tian, Jia'
'Yang, Guan-Yu'
'Li, Zhan-Ting'
'Yang, Bo'
_publ_section_title
;
 Accurate construction of monolayer, bilayer, sandwich bilayer,
 four-layer, multi-layer and chiral bilayer 2D pillararene-type
 supramolecular networks.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              13191
_journal_page_last               13200
_journal_paper_doi               10.1039/d4sc03022b
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C146 H144 Cu4 N4 O32, C3 H7 N O, 2(H2 O), 5[C3H7NO], 6[H2O]'
_chemical_formula_sum            'C164 H202 Cu4 N10 O46'
_chemical_formula_weight         3303.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.044(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1284(9)
_cell_length_b                   21.1102(19)
_cell_length_c                   35.055(3)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      50.14
_cell_measurement_theta_min      2.86
_cell_volume                     8925.3(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            54062
_diffrn_reflns_point_group_measured_fraction_full 0.895
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.906
_diffrn_reflns_theta_min         2.129
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0962 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.8026.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.382(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1720
_refine_ls_number_reflns         29261
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0678
_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)+(0.0915P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    0.788
_reflns_Friedel_fraction_max     0.786
_reflns_number_gt                14552
_reflns_number_total             29261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03022b2.cif
_cod_data_source_block           221226lu_lgpz235213_yb_3_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 

 Adding full bibliography for 1572083--1572100.cif.
;
_cod_original_cell_volume        8925.4(13)
_cod_database_code               1572086
_shelx_shelxl_version_number     2019/3
_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_max   0.757
_shelx_estimated_absorpt_t_min   0.700
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.61814
 0.38186
2. Restrained distances
 O11-C43
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim N1 \\sim C10 \\sim C13 \\sim C9 \\sim C12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
N4 \\sim C145 \\sim C144 \\sim C142 \\sim C143 \\sim C141: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C148 \\sim N5 \\sim C146 \\sim C147 \\sim O34: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O9 \\sim C34: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4.a Riding coordinates:
 O33(H33D,H33E)
4.b Free rotating group:
 O35(H35C,H35D)
4.c Secondary CH2 refined with riding coordinates:
 C98(H98A,H98B), C107(H10A,H10B), C134(H13A,H13B), C125(H12A,H12B), C26(H26A,
 H26B), C61(H61A,H61B), C53(H53A,H53B), C116(H11A,H11B), C44(H44A,H44B),
 C35(H35A,H35B)
4.d Aromatic/amide H refined with riding coordinates:
 C56(H56), C94(H94), C81(H81), C82(H82), C84(H84), C85(H85), C128(H128),
 C104(H104), C139(H139), C110(H110), C97(H97), C88(H88), C90(H90), C71(H71),
 C72(H72), C69(H69), C70(H70), C113(H113), C101(H101), C22(H22), C15(H15),
 C91(H91), C29(H29), C87(H87), C16(H16), C63(H63), C10(H10), C9(H9), C13(H13),
 C12(H12), C136(H136), C32(H32), C140(H140), C64(H64), C59(H59), C122(H122),
 C67(H67), C143(H143), C142(H142), C145(H145), C144(H144), C50(H50), C18(H18),
 C19(H19), C137(H137), C119(H119), C66(H66), C131(H131), C47(H47), C38(H38),
 C41(H41), C146(H146), C25(H25)
4.e Fitted hexagon refined as free rotating group:
 N3(C81,C82,C83,C84,C85), N2(C71,C72,C68,C69,C70), C11(C10,C9,N1,C13,C12),
 N4(C143,C142,C141,C145,C144)
4.f Idealised Me refined as rotating group:
 C106(H10C,H10D,H10E), C60(H60A,H60B,H60C), C133(H13C,H13D,H13E), C132(H13F,
 H13G,H13H), C105(H10F,H10G,H10H), C123(H12C,H12D,H12E), C114(H11C,H11D,H11E),
 C79(H79A,H79B,H79C), C75(H75A,H75B,H75C), C124(H12F,H12G,H12H), C115(H11F,H11G,
 H11H), C51(H51A,H51B,H51C), C149(H14A,H14B,H14C), C34(H34A,H34B,H34C),
 C52(H52A,H52B,H52C), C73(H73A,H73B,H73C), C33(H33A,H33B,H33C), C148(H14D,H14E,
 H14F), C7(H7A,H7B,H7C), C147(H14G,H14H,H14I), C42(H42A,H42B,H42C), C1(H1A,H1B,
 H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C43(H43A,H43B,H43C), C77(H77A,H77B,
 H77C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 537 electrons were 
found in a volume of 3156Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5[C3H7NO], 6[H2O] per Asymmetric Unit 
which account for 520 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_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
Cu4 Cu 0.22569(9) 0.57384(6) 0.70005(3) 0.0579(4) Uani 1 1 d . . . . .
Cu3 Cu 0.06435(10) 0.58651(7) 0.74402(4) 0.0683(4) Uani 1 1 d . . . . .
Cu2 Cu -1.23826(12) 0.70475(9) 1.21415(4) 0.0889(5) Uani 1 1 d . . . . .
Cu1 Cu -1.39863(12) 0.68783(10) 1.25717(4) 0.0951(6) Uani 1 1 d . . . . .
O31 O 1.1103(5) 0.4622(3) 0.56998(17) 0.0603(15) Uani 1 1 d . . . . .
O20 O 0.1043(5) 0.5841(3) 0.65937(16) 0.0668(16) Uani 1 1 d . . . . .
O29 O 0.3868(4) 0.4906(3) 0.47853(19) 0.0700(17) Uani 1 1 d . . . . .
O16 O -0.8335(5) 0.6907(3) 0.88582(18) 0.0762(18) Uani 1 1 d . . . . .
O15 O -1.0923(4) 0.5987(3) 0.9934(2) 0.0727(18) Uani 1 1 d . . . . .
O30 O 0.6863(5) 0.5671(3) 0.37994(18) 0.0758(18) Uani 1 1 d . . . . .
O25 O 0.8560(5) 0.2876(3) 0.57065(18) 0.0754(18) Uani 1 1 d . . . . .
O24 O 0.3178(5) 0.5578(4) 0.74825(19) 0.082(2) Uani 1 1 d . . . . .
O21 O 0.1128(6) 0.6732(3) 0.7464(2) 0.085(2) Uani 1 1 d . . . . .
O26 O 0.7374(6) 0.1483(3) 0.43964(19) 0.087(2) Uani 1 1 d . . . . .
O32 O 1.0796(5) 0.2743(3) 0.46023(18) 0.0697(17) Uani 1 1 d . . . . .
O28 O 0.5000(6) 0.3465(3) 0.3682(2) 0.092(2) Uani 1 1 d . . . . .
O18 O 0.1835(6) 0.4817(3) 0.69940(19) 0.0753(18) Uani 1 1 d . . . . .
O14 O -0.9821(5) 0.4722(3) 0.8804(2) 0.085(2) Uani 1 1 d . . . . .
O23 O 0.1793(5) 0.5622(4) 0.78482(17) 0.082(2) Uani 1 1 d . . . . .
O10 O -0.4048(6) 0.3938(3) 0.9631(2) 0.0809(19) Uani 1 1 d . . . . .
C96 C 1.0239(6) 0.5355(4) 0.4832(2) 0.0430(19) Uani 1 1 d . . . . .
O9 O -0.3737(5) 0.5742(4) 1.07819(19) 0.0850(19) Uani 1 1 d . U . . .
C56 C -0.9469(6) 0.6696(4) 0.9751(3) 0.055(2) Uani 1 1 d . . . . .
H56 H -0.938346 0.687564 1.000112 0.066 Uiso 1 1 calc R U . . .
O19 O -0.0281(5) 0.6025(4) 0.69687(19) 0.082(2) Uani 1 1 d . . . . .
C94 C 0.8968(6) 0.5936(4) 0.4398(2) 0.054(2) Uani 1 1 d . . . . .
H94 H 0.880803 0.612748 0.415290 0.065 Uiso 1 1 calc R U . . .
N3 N 0.3633(4) 0.5655(3) 0.66466(14) 0.0597(19) Uani 1 1 d G . . . .
C81 C 0.3784(4) 0.5128(2) 0.64206(17) 0.069(3) Uani 1 1 d G . . . .
H81 H 0.330121 0.477415 0.642568 0.082 Uiso 1 1 calc R U . . .
C82 C 0.4642(5) 0.5117(2) 0.61872(16) 0.075(3) Uani 1 1 d G . . . .
H82 H 0.474553 0.475694 0.603272 0.090 Uiso 1 1 calc R U . . .
C83 C 0.5348(4) 0.5635(3) 0.61797(15) 0.057(2) Uani 1 1 d G . . . .
C84 C 0.5197(4) 0.6162(2) 0.64057(18) 0.073(3) Uani 1 1 d G . . . .
H84 H 0.567986 0.651585 0.640063 0.087 Uiso 1 1 calc R U . . .
C85 C 0.4339(5) 0.6173(2) 0.66391(16) 0.074(3) Uani 1 1 d G . . . .
H85 H 0.423555 0.653307 0.679358 0.088 Uiso 1 1 calc R U . . .
C95 C 1.0019(6) 0.5654(4) 0.4490(2) 0.052(2) Uani 1 1 d . . . . .
C98 C 1.1292(6) 0.4994(4) 0.4946(2) 0.052(2) Uani 1 1 d . . . . .
H98A H 1.175587 0.500555 0.472968 0.063 Uiso 1 1 calc R U . . .
H98B H 1.170641 0.521189 0.516609 0.063 Uiso 1 1 calc R U . . .
O22 O 0.2422(5) 0.6623(3) 0.70493(18) 0.0722(18) Uani 1 1 d . . . . .
O8 O -1.5010(5) 0.6826(5) 1.2090(2) 0.105(3) Uani 1 1 d . . . . .
C128 C 0.5404(6) 0.5577(4) 0.4653(3) 0.056(2) Uani 1 1 d . . . . .
H128 H 0.542431 0.577549 0.489732 0.067 Uiso 1 1 calc R U . . .
C104 C 1.1060(6) 0.3858(5) 0.4787(3) 0.057(2) Uani 1 1 d . . . . .
H104 H 1.119103 0.397077 0.453306 0.069 Uiso 1 1 calc R U . . .
O17 O 0.0373(6) 0.4932(4) 0.7334(2) 0.087(2) Uani 1 1 d . . . . .
O13 O -1.0508(6) 0.3763(4) 1.0225(3) 0.111(3) Uani 1 1 d . . . . .
C24 C -0.4709(6) 0.6495(4) 0.9904(3) 0.056(2) Uani 1 1 d . . . . .
C93 C 0.8180(6) 0.5944(4) 0.4644(2) 0.050(2) Uani 1 1 d . . . . .
C58 C -0.9006(7) 0.6667(4) 0.9121(3) 0.061(2) Uani 1 1 d . . . . .
C55 C -1.0251(6) 0.6226(4) 0.9673(3) 0.056(2) Uani 1 1 d . . . . .
C57 C -0.8819(6) 0.6912(4) 0.9490(2) 0.050(2) Uani 1 1 d . . . . .
C129 C 0.6165(6) 0.5754(4) 0.4396(3) 0.058(2) Uani 1 1 d . . . . .
C102 C 1.0608(6) 0.3069(4) 0.5235(3) 0.058(2) Uani 1 1 d . . . . .
C135 C 1.0851(6) 0.5735(4) 0.4211(2) 0.055(2) Uani 1 1 d . . . . .
C139 C 1.2621(7) 0.6124(5) 0.4081(3) 0.070(3) Uani 1 1 d . . . . .
H139 H 1.332153 0.629023 0.417984 0.084 Uiso 1 1 calc R U . . .
C127 C 0.4617(6) 0.5106(4) 0.4547(3) 0.055(2) Uani 1 1 d . . . . .
C30 C -0.4174(8) 0.4193(5) 1.0276(3) 0.074(3) Uani 1 1 d . . . . .
C100 C 1.0981(6) 0.4144(4) 0.5424(3) 0.058(2) Uani 1 1 d . . . . .
C99 C 1.1118(6) 0.4316(4) 0.5053(2) 0.051(2) Uani 1 1 d . . . . .
C112 C 0.7683(7) 0.1811(4) 0.4721(2) 0.057(2) Uani 1 1 d . . . . .
C92 C 0.8421(6) 0.5652(4) 0.5004(2) 0.048(2) Uani 1 1 d . . . . .
N5 N 0.3030(8) 0.4910(5) 0.9472(4) 0.104(3) Uani 1 1 d . U . . .
C23 C -0.5048(6) 0.6667(4) 0.9527(3) 0.048(2) Uani 1 1 d . . . . .
C110 C 0.7108(7) 0.2401(4) 0.5231(3) 0.061(2) Uani 1 1 d . . . . .
H110 H 0.652900 0.256864 0.536316 0.073 Uiso 1 1 calc R U . . .
C97 C 0.9449(6) 0.5370(4) 0.5089(2) 0.050(2) Uani 1 1 d . . . . .
H97 H 0.961891 0.517833 0.533303 0.060 Uiso 1 1 calc R U . . .
C21 C -0.6774(6) 0.7075(4) 0.9721(2) 0.051(2) Uani 1 1 d . . . . .
C14 C -0.8567(7) 0.7034(6) 1.1000(3) 0.072(3) Uani 1 1 d . . . . .
C88 C 0.7387(6) 0.5107(4) 0.5486(3) 0.058(2) Uani 1 1 d . . . . .
H88 H 0.768584 0.471838 0.540762 0.069 Uiso 1 1 calc R U . . .
C103 C 1.0825(7) 0.3241(4) 0.4858(3) 0.058(2) Uani 1 1 d . . . . .
C89 C 0.7656(6) 0.5662(4) 0.5315(2) 0.0465(19) Uani 1 1 d . . . . .
C130 C 0.6107(8) 0.5470(5) 0.4037(3) 0.064(2) Uani 1 1 d . . . . .
C121 C 0.4823(7) 0.3265(5) 0.4045(3) 0.067(3) Uani 1 1 d . . . . .
C111 C 0.6848(7) 0.2063(4) 0.4911(3) 0.061(2) Uani 1 1 d . . . . .
C90 C 0.7258(6) 0.6235(4) 0.5455(2) 0.053(2) Uani 1 1 d . . . . .
H90 H 0.747878 0.662704 0.535340 0.063 Uiso 1 1 calc R U . . .
C86 C 0.6217(6) 0.5645(4) 0.5887(2) 0.057(2) Uani 1 1 d . . . . .
C20 C -0.6472(6) 0.6891(4) 1.0094(2) 0.052(2) Uani 1 1 d . . . . .
C138 C 1.2419(8) 0.6037(5) 0.3692(3) 0.070(3) Uani 1 1 d . . . . .
C108 C 0.9056(7) 0.2278(4) 0.5182(3) 0.054(2) Uani 1 1 d . . . . .
N2 N -0.0697(4) 0.6004(4) 0.77940(15) 0.079(2) Uani 1 1 d G . . . .
C71 C -0.0938(6) 0.6623(3) 0.7892(2) 0.107(4) Uani 1 1 d G . . . .
H71 H -0.057906 0.696685 0.778141 0.128 Uiso 1 1 calc R U . . .
C72 C -0.1704(6) 0.6739(3) 0.8152(2) 0.098(4) Uani 1 1 d G . . . .
H72 H -0.186904 0.716199 0.821896 0.118 Uiso 1 1 calc R U . . .
C68 C -0.2230(5) 0.6236(3) 0.83138(17) 0.072(3) Uani 1 1 d G . . . .
C69 C -0.1989(5) 0.5617(3) 0.82157(17) 0.073(3) Uani 1 1 d G . . . .
H69 H -0.234832 0.527304 0.832634 0.088 Uiso 1 1 calc R U . . .
C70 C -0.1223(5) 0.5501(3) 0.79558(18) 0.080(3) Uani 1 1 d G . . . .
H70 H -0.105834 0.507789 0.788879 0.097 Uiso 1 1 calc R U . . .
C113 C 0.8798(7) 0.1932(4) 0.4857(2) 0.055(2) Uani 1 1 d . . . . .
H113 H 0.937374 0.177060 0.472023 0.066 Uiso 1 1 calc R U . . .
C101 C 1.0700(7) 0.3521(4) 0.5520(3) 0.059(2) Uani 1 1 d . . . . .
H101 H 1.057637 0.341566 0.577518 0.071 Uiso 1 1 calc R U . . .
C54 C -1.0401(6) 0.5953(5) 0.9313(3) 0.063(2) Uani 1 1 d . . . . .
O11 O -0.6147(8) 0.3813(5) 1.0787(3) 0.128(3) Uani 1 1 d D . . . .
C22 C -0.6048(6) 0.6956(4) 0.9453(2) 0.052(2) Uani 1 1 d . . . . .
H22 H -0.626357 0.708586 0.919703 0.062 Uiso 1 1 calc R U . . .
O7 O -1.3593(6) 0.6942(4) 1.17326(18) 0.102(3) Uani 1 1 d . . . . .
C15 C -0.8269(8) 0.7578(5) 1.0808(3) 0.071(3) Uani 1 1 d . . . . .
H15 H -0.854030 0.798081 1.087447 0.086 Uiso 1 1 calc R U . . .
C107 C 1.0271(8) 0.2399(4) 0.5323(3) 0.072(3) Uani 1 1 d . . . . .
H10A H 1.039187 0.232647 0.560293 0.086 Uiso 1 1 calc R U . . .
H10B H 1.074217 0.209709 0.519717 0.086 Uiso 1 1 calc R U . . .
C91 C 0.6547(6) 0.6233(4) 0.5740(2) 0.056(2) Uani 1 1 d . . . . .
H91 H 0.628583 0.662008 0.583616 0.067 Uiso 1 1 calc R U . . .
C109 C 0.8218(8) 0.2517(4) 0.5377(3) 0.066(2) Uani 1 1 d . . . . .
C62 C -0.4309(7) 0.6563(5) 0.9213(3) 0.062(2) Uani 1 1 d . . . . .
C27 C -0.3719(7) 0.5493(4) 1.0133(3) 0.058(2) Uani 1 1 d . . . . .
C29 C -0.4047(8) 0.4654(5) 1.0578(3) 0.074(3) Uani 1 1 d . . . . .
H29 H -0.410149 0.453528 1.083678 0.089 Uiso 1 1 calc R U . . .
O12 O -0.7420(7) 0.2677(4) 0.9431(3) 0.117(3) Uani 1 1 d . . . . .
C87 C 0.6680(7) 0.5108(5) 0.5774(2) 0.061(2) Uani 1 1 d . . . . .
H87 H 0.652037 0.471949 0.589313 0.074 Uiso 1 1 calc R U . . .
C16 C -0.7570(7) 0.7524(5) 1.0518(3) 0.062(2) Uani 1 1 d . . . . .
H16 H -0.737171 0.789598 1.038919 0.075 Uiso 1 1 calc R U . . .
C63 C -0.4536(7) 0.6065(5) 0.8962(3) 0.069(3) Uani 1 1 d . . . . .
H63 H -0.515559 0.579934 0.898843 0.083 Uiso 1 1 calc R U . . .
C120 C 0.4187(7) 0.3664(4) 0.4250(4) 0.070(3) Uani 1 1 d . . . . .
C134 C 0.7053(6) 0.6261(4) 0.4517(3) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.681664 0.651570 0.473081 0.066 Uiso 1 1 calc R U . . .
H13B H 0.713093 0.654922 0.429843 0.066 Uiso 1 1 calc R U . . .
C125 C 0.3746(6) 0.4285(4) 0.4092(3) 0.066(3) Uani 1 1 d . . . . .
H12A H 0.358688 0.425130 0.380990 0.079 Uiso 1 1 calc R U . . .
H12B H 0.304242 0.438313 0.419905 0.079 Uiso 1 1 calc R U . . .
C26 C -0.3591(7) 0.6183(5) 1.0040(3) 0.067(3) Uani 1 1 d . . . . .
H26A H -0.308760 0.622505 0.983665 0.080 Uiso 1 1 calc R U . . .
H26B H -0.324822 0.640697 1.027069 0.080 Uiso 1 1 calc R U . . .
C11 C -0.9498(6) 0.7046(5) 1.1251(2) 0.116(4) Uani 1 1 d G U . . .
C10 C -0.9703(7) 0.7601(4) 1.1445(3) 0.127(4) Uani 1 1 d G U . . .
H10 H -0.929068 0.797316 1.140464 0.153 Uiso 1 1 calc R U . . .
C9 C -1.0511(7) 0.7611(4) 1.1698(3) 0.132(4) Uani 1 1 d G U . . .
H9 H -1.065179 0.799012 1.183062 0.158 Uiso 1 1 calc R U . . .
N1 N -1.1115(6) 0.7066(5) 1.1757(2) 0.129(3) Uani 1 1 d G U . . .
C13 C -1.0909(7) 0.6511(4) 1.1563(3) 0.156(4) Uani 1 1 d G U . . .
H13 H -1.132159 0.613917 1.160325 0.187 Uiso 1 1 calc R U . . .
C12 C -1.0101(8) 0.6501(4) 1.1310(3) 0.151(4) Uani 1 1 d G U . . .
H12 H -0.996048 0.612219 1.117726 0.182 Uiso 1 1 calc R U . . .
O6 O -1.3642(7) 0.5937(4) 1.2499(3) 0.124(3) Uani 1 1 d . . . . .
O5 O -1.2290(8) 0.6091(5) 1.2158(3) 0.144(4) Uani 1 1 d . . . . .
O27 O 0.4286(5) 0.2741(4) 0.5144(2) 0.091(2) Uani 1 1 d . . . . .
C136 C 1.0638(7) 0.5626(5) 0.3812(3) 0.073(3) Uani 1 1 d . . . . .
H136 H 0.994864 0.544880 0.371035 0.087 Uiso 1 1 calc R U . . .
C32 C -0.3797(7) 0.5043(6) 0.9833(3) 0.077(3) Uani 1 1 d . . . . .
H32 H -0.372183 0.517536 0.957842 0.093 Uiso 1 1 calc R U . . .
C80 C 0.2770(10) 0.5533(5) 0.7804(3) 0.075(3) Uani 1 1 d . . . . .
C140 C 1.1875(6) 0.5986(4) 0.4332(2) 0.055(2) Uani 1 1 d . . . . .
H140 H 1.206555 0.606503 0.459707 0.066 Uiso 1 1 calc R U . . .
O1 O -1.2711(7) 0.7911(5) 1.2177(2) 0.102(3) Uani 1 1 d . . . . .
C28 C -0.3841(7) 0.5285(5) 1.0482(3) 0.064(3) Uani 1 1 d . . . . .
C64 C -0.3875(7) 0.5948(6) 0.8674(3) 0.080(3) Uani 1 1 d . . . . .
H64 H -0.402753 0.559819 0.850565 0.096 Uiso 1 1 calc R U . . .
C74 C 0.1049(9) 0.4614(5) 0.7156(3) 0.076(3) Uani 1 1 d . . . . .
C59 C -0.9781(7) 0.6191(5) 0.9024(3) 0.073(3) Uani 1 1 d . . . . .
H59 H -0.989178 0.603002 0.876945 0.088 Uiso 1 1 calc R U . . .
C122 C 0.5240(7) 0.2705(5) 0.4226(3) 0.073(3) Uani 1 1 d . . . . .
H122 H 0.565890 0.242577 0.408515 0.087 Uiso 1 1 calc R U . . .
C67 C -0.3397(7) 0.6946(5) 0.9182(3) 0.077(3) Uani 1 1 d . . . . .
H67 H -0.322043 0.727305 0.936449 0.093 Uiso 1 1 calc R U . . .
N4 N 1.4740(5) 0.6616(4) 0.29285(18) 0.127(3) Uani 1 1 d G U . . .
C143 C 1.3958(7) 0.6153(5) 0.28164(17) 0.142(4) Uani 1 1 d G U . . .
H143 H 1.392376 0.597581 0.256636 0.171 Uiso 1 1 calc R U . . .
C142 C 1.3225(7) 0.5950(5) 0.3070(2) 0.147(4) Uani 1 1 d G U . . .
H142 H 1.269054 0.563300 0.299359 0.176 Uiso 1 1 calc R U . . .
C141 C 1.3275(6) 0.6209(5) 0.3436(2) 0.121(4) Uani 1 1 d G U . . .
C145 C 1.4058(7) 0.6672(5) 0.35481(17) 0.133(4) Uani 1 1 d G U . . .
H145 H 1.409168 0.684939 0.379814 0.159 Uiso 1 1 calc R U . . .
C144 C 1.4790(6) 0.6876(4) 0.3294(2) 0.133(4) Uani 1 1 d G U . . .
H144 H 1.532492 0.719222 0.337091 0.159 Uiso 1 1 calc R U . . .
C17 C -0.7173(6) 0.6972(5) 1.0418(3) 0.066(3) Uani 1 1 d . . . . .
C49 C -0.9959(7) 0.4461(5) 0.9160(3) 0.065(3) Uani 1 1 d . . . . .
C31 C -0.3985(7) 0.4405(6) 0.9910(3) 0.072(3) Uani 1 1 d . . . . .
C106 C 1.0932(9) 0.4450(5) 0.6072(3) 0.091(3) Uani 1 1 d . . . . .
H10C H 1.025994 0.419122 0.606675 0.136 Uiso 1 1 calc R U . . .
H10D H 1.084488 0.483257 0.622495 0.136 Uiso 1 1 calc R U . . .
H10E H 1.156957 0.420653 0.618723 0.136 Uiso 1 1 calc R U . . .
C76 C 0.0074(8) 0.5976(5) 0.6646(3) 0.066(3) Uani 1 1 d . . . . .
C126 C 0.4549(6) 0.4811(4) 0.4186(3) 0.058(2) Uani 1 1 d . . . . .
C61 C -0.7916(6) 0.7387(4) 0.9596(3) 0.056(2) Uani 1 1 d . . . . .
H61A H -0.812969 0.765550 0.980786 0.067 Uiso 1 1 calc R U . . .
H61B H -0.784401 0.766607 0.937271 0.067 Uiso 1 1 calc R U . . .
C50 C -0.9479(8) 0.3911(5) 0.9301(4) 0.083(3) Uani 1 1 d . . . . .
H50 H -0.900958 0.368554 0.914822 0.099 Uiso 1 1 calc R U . . .
C40 C -0.7128(9) 0.2995(6) 0.9743(4) 0.080(3) Uani 1 1 d . . . . .
C65 C -0.2978(8) 0.6348(5) 0.8630(3) 0.072(3) Uani 1 1 d . . . . .
C18 C -0.7450(7) 0.6431(4) 1.0619(3) 0.059(2) Uani 1 1 d . . . . .
H18 H -0.713991 0.603498 1.055928 0.071 Uiso 1 1 calc R U . . .
C53 C -1.1213(7) 0.5413(5) 0.9218(3) 0.074(3) Uani 1 1 d . . . . .
H53A H -1.139899 0.538320 0.893696 0.089 Uiso 1 1 calc R U . . .
H53B H -1.190527 0.549202 0.933684 0.089 Uiso 1 1 calc R U . . .
C60 C -1.0721(7) 0.6169(5) 1.0310(3) 0.071(3) Uani 1 1 d . . . . .
H60A H -1.068085 0.663265 1.032400 0.106 Uiso 1 1 calc R U . . .
H60B H -1.001574 0.598785 1.042082 0.106 Uiso 1 1 calc R U . . .
H60C H -1.132127 0.601857 1.045269 0.106 Uiso 1 1 calc R U . . .
C133 C 0.4088(8) 0.5065(6) 0.5188(3) 0.088(3) Uani 1 1 d . . . . .
H13C H 0.396282 0.551921 0.522247 0.133 Uiso 1 1 calc R U . . .
H13D H 0.485970 0.496176 0.527740 0.133 Uiso 1 1 calc R U . . .
H13E H 0.359104 0.482242 0.533531 0.133 Uiso 1 1 calc R U . . .
C19 C -0.8157(7) 0.6457(5) 1.0903(3) 0.070(3) Uani 1 1 d . . . . .
H19 H -0.835720 0.608115 1.102805 0.085 Uiso 1 1 calc R U . . .
O2 O -1.4036(8) 0.7775(6) 1.2554(3) 0.127(4) Uani 1 1 d . . . . .
C137 C 1.1410(8) 0.5771(6) 0.3572(3) 0.085(3) Uani 1 1 d . . . . .
H137 H 1.124261 0.568273 0.330658 0.101 Uiso 1 1 calc R U . . .
C37 C -0.6500(10) 0.3565(5) 1.0432(3) 0.076(3) Uani 1 1 d . . . . .
O3 O -1.1447(6) 0.7062(6) 1.2632(3) 0.143(4) Uani 1 1 d . . . . .
C78 C 0.1863(10) 0.6940(6) 0.7259(3) 0.086(3) Uani 1 1 d . . . . .
C117 C 0.5075(8) 0.2542(4) 0.4594(3) 0.069(3) Uani 1 1 d . . . . .
O4 O -1.2807(6) 0.6876(5) 1.2994(2) 0.132(4) Uani 1 1 d . . . . .
C132 C 0.6768(10) 0.5408(6) 0.3433(3) 0.097(4) Uani 1 1 d . . . . .
H13F H 0.716489 0.567316 0.326303 0.145 Uiso 1 1 calc R U . . .
H13G H 0.598377 0.538293 0.333281 0.145 Uiso 1 1 calc R U . . .
H13H H 0.708945 0.498119 0.344492 0.145 Uiso 1 1 calc R U . . .
C119 C 0.4002(7) 0.3477(5) 0.4617(3) 0.065(3) Uani 1 1 d . . . . .
H119 H 0.353850 0.373277 0.475570 0.078 Uiso 1 1 calc R U . . .
C66 C -0.2742(8) 0.6855(5) 0.8888(3) 0.077(3) Uani 1 1 d . . . . .
H66 H -0.213907 0.713218 0.885902 0.093 Uiso 1 1 calc R U . . .
C45 C -0.9653(9) 0.3667(5) 0.9661(4) 0.084(3) Uani 1 1 d . . . . .
C131 C 0.5287(7) 0.4998(5) 0.3936(3) 0.066(3) Uani 1 1 d . . . . .
H131 H 0.524951 0.480775 0.368896 0.080 Uiso 1 1 calc R U . . .
C47 C -1.0872(7) 0.4556(5) 0.9720(3) 0.077(3) Uani 1 1 d . . . . .
H47 H -1.138062 0.477479 0.986080 0.093 Uiso 1 1 calc R U . . .
C46 C -1.0363(9) 0.4023(6) 0.9869(4) 0.087(3) Uani 1 1 d . . . . .
C105 C 1.1155(8) 0.2887(5) 0.4230(3) 0.085(3) Uani 1 1 d . . . . .
H10F H 1.078618 0.259976 0.403730 0.128 Uiso 1 1 calc R U . . .
H10G H 1.195983 0.283188 0.424073 0.128 Uiso 1 1 calc R U . . .
H10H H 1.096086 0.332558 0.416092 0.128 Uiso 1 1 calc R U . . .
C123 C 0.5591(13) 0.3078(7) 0.3436(3) 0.137(6) Uani 1 1 d . . . . .
H12C H 0.550226 0.325246 0.317587 0.206 Uiso 1 1 calc R U . . .
H12D H 0.529567 0.264581 0.343272 0.206 Uiso 1 1 calc R U . . .
H12E H 0.637964 0.307141 0.353248 0.206 Uiso 1 1 calc R U . . .
C116 C 0.5647(8) 0.1954(4) 0.4769(3) 0.074(3) Uani 1 1 d . . . . .
H11A H 0.524970 0.180788 0.498496 0.089 Uiso 1 1 calc R U . . .
H11B H 0.559954 0.161288 0.457360 0.089 Uiso 1 1 calc R U . . .
C114 C 0.8173(9) 0.1292(5) 0.4167(3) 0.087(3) Uani 1 1 d . . . . .
H11C H 0.790320 0.092405 0.401498 0.130 Uiso 1 1 calc R U . . .
H11D H 0.885283 0.117844 0.432919 0.130 Uiso 1 1 calc R U . . .
H11E H 0.833086 0.163929 0.399532 0.130 Uiso 1 1 calc R U . . .
C79 C 0.3626(10) 0.5359(7) 0.8141(3) 0.115(4) Uani 1 1 d . . . . .
H79A H 0.423914 0.512604 0.804460 0.173 Uiso 1 1 calc R U . . .
H79B H 0.327531 0.509282 0.832260 0.173 Uiso 1 1 calc R U . . .
H79C H 0.391133 0.574609 0.826987 0.173 Uiso 1 1 calc R U . . .
C38 C -0.7612(12) 0.3430(6) 1.0306(4) 0.102(4) Uani 1 1 d . . . . .
H38 H -0.817051 0.352485 1.046797 0.122 Uiso 1 1 calc R U . . .
C75 C -0.0769(9) 0.6067(7) 0.6294(3) 0.105(4) Uani 1 1 d . . . . .
H75A H -0.104026 0.650495 0.628747 0.158 Uiso 1 1 calc R U . . .
H75B H -0.139265 0.577628 0.630866 0.158 Uiso 1 1 calc R U . . .
H75C H -0.041408 0.597971 0.606138 0.158 Uiso 1 1 calc R U . . .
C39 C -0.7892(8) 0.3173(5) 0.9966(4) 0.079(3) Uani 1 1 d . . . . .
C36 C -0.5695(10) 0.3390(5) 1.0233(3) 0.082(3) Uani 1 1 d . . . . .
C124 C 0.3743(10) 0.3162(7) 0.5386(3) 0.116(5) Uani 1 1 d . . . . .
H12F H 0.293898 0.313346 0.532128 0.175 Uiso 1 1 calc R U . . .
H12G H 0.398836 0.359693 0.534698 0.175 Uiso 1 1 calc R U . . .
H12H H 0.393234 0.304145 0.565501 0.175 Uiso 1 1 calc R U . . .
C41 C -0.5992(9) 0.3078(5) 0.9890(4) 0.092(3) Uani 1 1 d . . . . .
H41 H -0.542814 0.291582 0.974830 0.110 Uiso 1 1 calc R U . . .
C8 C -1.4654(9) 0.6885(6) 1.1781(3) 0.088(3) Uani 1 1 d . . . . .
O34 O 0.3473(9) 0.4386(5) 0.8969(3) 0.143(3) Uani 1 1 d . U . . .
C146 C 0.3518(12) 0.4443(7) 0.9325(5) 0.125(4) Uani 1 1 d . U . . .
H146 H 0.391354 0.414056 0.948750 0.150 Uiso 1 1 calc R U . . .
C115 C 0.7761(11) 0.3160(7) 0.5894(3) 0.119(5) Uani 1 1 d . . . . .
H11F H 0.728180 0.341663 0.571199 0.179 Uiso 1 1 calc R U . . .
H11G H 0.811251 0.343157 0.609812 0.179 Uiso 1 1 calc R U . . .
H11H H 0.731643 0.283439 0.600537 0.179 Uiso 1 1 calc R U . . .
C44 C -0.9141(9) 0.3071(5) 0.9795(4) 0.100(4) Uani 1 1 d . . . . .
H44A H -0.916808 0.276838 0.957799 0.120 Uiso 1 1 calc R U . . .
H44B H -0.956455 0.288623 0.999386 0.120 Uiso 1 1 calc R U . . .
O33 O 0.4385(14) 0.3561(6) 0.8503(4) 0.221(6) Uani 1 1 d . . . . .
H33D H 0.483249 0.367060 0.870222 0.332 Uiso 1 1 d R U . . .
H33E H 0.429709 0.390410 0.836622 0.332 Uiso 1 1 d R U . . .
C51 C -0.8431(11) 0.6650(8) 0.8494(4) 0.134(6) Uani 1 1 d . . . . .
H51A H -0.790666 0.685975 0.834040 0.201 Uiso 1 1 calc R U . . .
H51B H -0.918816 0.671228 0.837196 0.201 Uiso 1 1 calc R U . . .
H51C H -0.826534 0.619588 0.850996 0.201 Uiso 1 1 calc R U . . .
C149 C -0.9201(10) 0.4404(7) 0.8559(4) 0.122(5) Uani 1 1 d . . . . .
H14A H -0.927529 0.461472 0.830868 0.183 Uiso 1 1 calc R U . . .
H14B H -0.946545 0.396635 0.852909 0.183 Uiso 1 1 calc R U . . .
H14C H -0.842077 0.440441 0.866528 0.183 Uiso 1 1 calc R U . . .
C34 C -0.3606(16) 0.5506(8) 1.1153(4) 0.161(6) Uani 1 1 d . U . . .
H34A H -0.424076 0.523731 1.119452 0.242 Uiso 1 1 calc R U . . .
H34B H -0.356086 0.585907 1.133547 0.242 Uiso 1 1 calc R U . . .
H34C H -0.292278 0.525560 1.119095 0.242 Uiso 1 1 calc R U . . .
C52 C -1.1103(11) 0.4151(7) 1.0464(4) 0.122(5) Uani 1 1 d . . . . .
H52A H -1.189400 0.414277 1.037128 0.183 Uiso 1 1 calc R U . . .
H52B H -1.082811 0.458691 1.045894 0.183 Uiso 1 1 calc R U . . .
H52C H -1.099868 0.399011 1.072804 0.183 Uiso 1 1 calc R U . . .
O35 O -0.3870(12) 0.4356(7) 0.8264(5) 0.203(5) Uani 1 1 d G . . . .
H35C H -0.317505 0.443359 0.833693 0.304 Uiso 1 1 d G U . . .
H35D H -0.396903 0.394985 0.823925 0.304 Uiso 1 1 d G U . . .
C73 C 0.0815(11) 0.3898(6) 0.7109(4) 0.120(4) Uani 1 1 d . . . . .
H73A H 0.002291 0.381928 0.711964 0.180 Uiso 1 1 calc R U . . .
H73B H 0.124405 0.366654 0.731718 0.180 Uiso 1 1 calc R U . . .
H73C H 0.103076 0.375478 0.686198 0.180 Uiso 1 1 calc R U . . .
C33 C -0.3773(10) 0.4093(6) 0.9272(4) 0.115(5) Uani 1 1 d . . . . .
H33A H -0.386237 0.371989 0.910473 0.172 Uiso 1 1 calc R U . . .
H33B H -0.300009 0.423585 0.929059 0.172 Uiso 1 1 calc R U . . .
H33C H -0.425937 0.443296 0.916347 0.172 Uiso 1 1 calc R U . . .
C148 C 0.2966(14) 0.4986(8) 0.9903(5) 0.164(6) Uani 1 1 d . U . . .
H14D H 0.300648 0.456790 1.002548 0.246 Uiso 1 1 calc R U . . .
H14E H 0.226387 0.519010 0.994613 0.246 Uiso 1 1 calc R U . . .
H14F H 0.358568 0.524777 1.001376 0.246 Uiso 1 1 calc R U . . .
C7 C -1.5467(10) 0.6880(9) 1.1425(3) 0.145(6) Uani 1 1 d . . . . .
H7A H -1.618722 0.672710 1.148970 0.217 Uiso 1 1 calc R U . . .
H7B H -1.519346 0.659939 1.123334 0.217 Uiso 1 1 calc R U . . .
H7C H -1.554847 0.731037 1.132129 0.217 Uiso 1 1 calc R U . . .
C2 C -1.3424(16) 0.8111(8) 1.2382(5) 0.126(6) Uani 1 1 d . . . . .
C147 C 0.2481(11) 0.5422(6) 0.9271(5) 0.146(5) Uani 1 1 d . U . . .
H14G H 0.250683 0.536376 0.899467 0.219 Uiso 1 1 calc R U . . .
H14H H 0.284950 0.582061 0.935186 0.219 Uiso 1 1 calc R U . . .
H14I H 0.170626 0.543683 0.932690 0.219 Uiso 1 1 calc R U . . .
C42 C -0.6633(10) 0.2553(7) 0.9168(4) 0.124(5) Uani 1 1 d . . . . .
H42A H -0.696178 0.227072 0.896491 0.187 Uiso 1 1 calc R U . . .
H42B H -0.597675 0.235153 0.930276 0.187 Uiso 1 1 calc R U . . .
H42C H -0.641754 0.295261 0.905349 0.187 Uiso 1 1 calc R U . . .
C4 C -1.1792(11) 0.7032(8) 1.2953(4) 0.121(5) Uani 1 1 d . . . . .
C1 C -1.3654(13) 0.8818(8) 1.2442(7) 0.197(9) Uani 1 1 d . . . . .
H1A H -1.445248 0.889760 1.239309 0.295 Uiso 1 1 calc R U . . .
H1B H -1.326040 0.906997 1.226500 0.295 Uiso 1 1 calc R U . . .
H1C H -1.339648 0.893645 1.270698 0.295 Uiso 1 1 calc R U . . .
C48 C -1.0661(7) 0.4773(5) 0.9378(3) 0.074(3) Uani 1 1 d . . . . .
C35 C -0.4469(10) 0.3532(5) 1.0361(4) 0.095(3) Uani 1 1 d . . . . .
H35A H -0.431797 0.345554 1.064044 0.114 Uiso 1 1 calc R U . . .
H35B H -0.399742 0.323934 1.022843 0.114 Uiso 1 1 calc R U . . .
C25 C -0.5433(7) 0.6600(4) 1.0176(3) 0.066(3) Uani 1 1 d . . . . .
H25 H -0.521707 0.646923 1.043235 0.080 Uiso 1 1 calc R U . . .
C6 C -1.2927(13) 0.5754(8) 1.2332(4) 0.124(5) Uani 1 1 d . . . . .
C3 C -1.1068(12) 0.7079(11) 1.3326(4) 0.188(9) Uani 1 1 d . . . . .
H3A H -1.028937 0.710207 1.327532 0.282 Uiso 1 1 calc R U . . .
H3B H -1.117869 0.670430 1.348253 0.282 Uiso 1 1 calc R U . . .
H3C H -1.126226 0.746039 1.346305 0.282 Uiso 1 1 calc R U . . .
C5 C -1.2773(19) 0.5022(9) 1.2321(7) 0.241(13) Uani 1 1 d . . . . .
H5A H -1.289747 0.484113 1.256990 0.361 Uiso 1 1 calc R U . . .
H5B H -1.201768 0.492311 1.226381 0.361 Uiso 1 1 calc R U . . .
H5C H -1.330680 0.484086 1.212074 0.361 Uiso 1 1 calc R U . . .
C43 C -0.6990(12) 0.4003(10) 1.1004(4) 0.197(10) Uani 1 1 d D . . . .
H43A H -0.758451 0.420588 1.083561 0.296 Uiso 1 1 calc R U . . .
H43B H -0.669267 0.430457 1.120085 0.296 Uiso 1 1 calc R U . . .
H43C H -0.728620 0.363219 1.112669 0.296 Uiso 1 1 calc R U . . .
C118 C 0.4459(7) 0.2939(5) 0.4788(3) 0.069(3) Uani 1 1 d . . . . .
C77 C 0.2157(11) 0.7654(5) 0.7306(4) 0.120(5) Uani 1 1 d . . . . .
H77A H 0.263390 0.771836 0.754621 0.179 Uiso 1 1 calc R U . . .
H77B H 0.147430 0.790090 0.731123 0.179 Uiso 1 1 calc R U . . .
H77C H 0.254715 0.779269 0.708971 0.179 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
O20 Cu4 Cu3 82.31(17) . . ?
O20 Cu4 O24 165.9(3) . . ?
O20 Cu4 O18 85.8(3) . . ?
O20 Cu4 N3 99.0(2) . . ?
O24 Cu4 Cu3 84.50(19) . . ?
O24 Cu4 O18 87.9(3) . . ?
O24 Cu4 N3 94.3(2) . . ?
O18 Cu4 Cu3 84.3(2) . . ?
O18 Cu4 N3 97.1(3) . . ?
N3 Cu4 Cu3 178.11(16) . . ?
O22 Cu4 Cu3 85.67(18) . . ?
O22 Cu4 O20 91.2(3) . . ?
O22 Cu4 O24 92.8(3) . . ?
O22 Cu4 O18 169.9(3) . . ?
O22 Cu4 N3 92.9(2) . . ?
O21 Cu3 Cu4 83.08(19) . . ?
O21 Cu3 O23 91.5(3) . . ?
O21 Cu3 O19 91.1(3) . . ?
O21 Cu3 O17 167.9(3) . . ?
O21 Cu3 N2 95.2(3) . . ?
O23 Cu3 Cu4 83.38(18) . . ?
O23 Cu3 O17 88.2(3) . . ?
O23 Cu3 N2 97.9(2) . . ?
O19 Cu3 Cu4 85.22(18) . . ?
O19 Cu3 O23 167.9(3) . . ?
O19 Cu3 O17 86.8(3) . . ?
O19 Cu3 N2 93.6(2) . . ?
O17 Cu3 Cu4 84.8(2) . . ?
O17 Cu3 N2 96.9(3) . . ?
N2 Cu3 Cu4 177.9(2) . . ?
O7 Cu2 Cu1 81.97(19) . . ?
O7 Cu2 N1 94.2(3) . . ?
O7 Cu2 O5 86.7(4) . . ?
O7 Cu2 O3 165.3(3) . . ?
N1 Cu2 Cu1 172.5(3) . . ?
O5 Cu2 Cu1 83.7(2) . . ?
O5 Cu2 N1 89.7(4) . . ?
O1 Cu2 Cu1 85.3(3) . . ?
O1 Cu2 O7 90.6(4) . . ?
O1 Cu2 N1 101.2(4) . . ?
O1 Cu2 O5 168.9(4) . . ?
O1 Cu2 O3 91.9(5) . . ?
O3 Cu2 Cu1 83.9(2) . . ?
O3 Cu2 N1 99.4(3) . . ?
O3 Cu2 O5 88.0(5) . . ?
O8 Cu1 Cu2 87.3(2) . . ?
O8 Cu1 O6 87.5(4) . . ?
O8 Cu1 N4 93.3(3) . 1_256 ?
O6 Cu1 Cu2 83.5(2) . . ?
O6 Cu1 N4 89.5(3) . 1_256 ?
N4 Cu1 Cu2 172.9(3) 1_256 . ?
O2 Cu1 Cu2 82.4(3) . . ?
O2 Cu1 O8 90.8(4) . . ?
O2 Cu1 O6 165.8(4) . . ?
O2 Cu1 N4 104.6(4) . 1_256 ?
O2 Cu1 O4 92.6(5) . . ?
O4 Cu1 Cu2 84.7(2) . . ?
O4 Cu1 O8 170.8(3) . . ?
O4 Cu1 O6 87.1(5) . . ?
O4 Cu1 N4 94.1(3) . 1_256 ?
C106 O31 C100 116.5(7) . . ?
C76 O20 Cu4 124.8(6) . . ?
C127 O29 C133 117.3(7) . . ?
C51 O16 C58 118.1(8) . . ?
C60 O15 C55 118.3(7) . . ?
C130 O30 C132 116.2(8) . . ?
C115 O25 C109 118.0(8) . . ?
C80 O24 Cu4 122.3(6) . . ?
C78 O21 Cu3 122.0(7) . . ?
C112 O26 C114 119.4(7) . . ?
C103 O32 C105 115.9(7) . . ?
C121 O28 C123 121.1(9) . . ?
C74 O18 Cu4 122.5(7) . . ?
C149 O14 C49 119.5(9) . . ?
C80 O23 Cu3 124.9(6) . . ?
C33 O10 C31 118.4(9) . . ?
C95 C96 C98 123.6(7) . . ?
C95 C96 C97 118.7(7) . . ?
C97 C96 C98 117.7(7) . . ?
C34 O9 C28 116.3(10) . . ?
C55 C56 H56 118.4 . . ?
C57 C56 H56 118.4 . . ?
C57 C56 C55 123.2(8) . . ?
C76 O19 Cu3 122.3(6) . . ?
C95 C94 H94 118.7 . . ?
C93 C94 H94 118.7 . . ?
C93 C94 C95 122.6(7) . . ?
C81 N3 Cu4 122.8(3) . . ?
C81 N3 C85 120.0 . . ?
C85 N3 Cu4 117.1(3) . . ?
N3 C81 H81 120.0 . . ?
C82 C81 N3 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C86 119.2(5) . . ?
C84 C83 C82 120.0 . . ?
C84 C83 C86 120.5(5) . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C85 C84 H84 120.0 . . ?
N3 C85 H85 120.0 . . ?
C84 C85 N3 120.0 . . ?
C84 C85 H85 120.0 . . ?
C96 C95 C94 119.2(7) . . ?
C96 C95 C135 123.4(7) . . ?
C94 C95 C135 117.3(7) . . ?
C96 C98 H98A 108.7 . . ?
C96 C98 H98B 108.7 . . ?
H98A C98 H98B 107.6 . . ?
C99 C98 C96 114.3(6) . . ?
C99 C98 H98A 108.7 . . ?
C99 C98 H98B 108.7 . . ?
C78 O22 Cu4 121.7(7) . . ?
C8 O8 Cu1 120.2(7) . . ?
C129 C128 H128 120.3 . . ?
C127 C128 H128 120.3 . . ?
C127 C128 C129 119.5(8) . . ?
C99 C104 H104 118.0 . . ?
C99 C104 C103 124.0(8) . . ?
C103 C104 H104 118.0 . . ?
C74 O17 Cu3 120.2(7) . . ?
C46 O13 C52 115.0(10) . . ?
C23 C24 C26 124.6(7) . . ?
C25 C24 C23 118.0(7) . . ?
C25 C24 C26 117.4(8) . . ?
C94 C93 C92 118.2(7) . . ?
C94 C93 C134 119.0(7) . . ?
C92 C93 C134 122.8(7) . . ?
O16 C58 C57 115.6(8) . . ?
O16 C58 C59 122.0(9) . . ?
C57 C58 C59 122.4(9) . . ?
C56 C55 O15 124.9(8) . . ?
C56 C55 C54 120.2(8) . . ?
C54 C55 O15 114.9(8) . . ?
C56 C57 C58 117.2(8) . . ?
C56 C57 C61 121.4(8) . . ?
C58 C57 C61 121.4(7) . . ?
C128 C129 C134 119.6(8) . . ?
C130 C129 C128 119.5(8) . . ?
C130 C129 C134 120.9(8) . . ?
C103 C102 C107 120.6(8) . . ?
C101 C102 C103 119.1(8) . . ?
C101 C102 C107 120.4(8) . . ?
C136 C135 C95 124.5(7) . . ?
C140 C135 C95 119.7(8) . . ?
C140 C135 C136 115.5(7) . . ?
C138 C139 H139 118.2 . . ?
C140 C139 H139 118.2 . . ?
C140 C139 C138 123.6(9) . . ?
O29 C127 C128 122.4(8) . . ?
O29 C127 C126 115.8(8) . . ?
C128 C127 C126 121.8(8) . . ?
C29 C30 C35 120.0(10) . . ?
C31 C30 C29 116.4(10) . . ?
C31 C30 C35 123.6(11) . . ?
O31 C100 C101 121.4(8) . . ?
C99 C100 O31 116.7(8) . . ?
C99 C100 C101 121.9(9) . . ?
C104 C99 C98 120.9(8) . . ?
C104 C99 C100 117.7(8) . . ?
C100 C99 C98 121.5(8) . . ?
O26 C112 C111 117.0(8) . . ?
O26 C112 C113 123.2(8) . . ?
C111 C112 C113 119.8(8) . . ?
C93 C92 C89 123.9(7) . . ?
C97 C92 C93 118.4(7) . . ?
C97 C92 C89 117.5(7) . . ?
C146 N5 C148 123.3(14) . . ?
C146 N5 C147 126.6(14) . . ?
C147 N5 C148 110.0(12) . . ?
C24 C23 C62 121.2(7) . . ?
C22 C23 C24 117.7(7) . . ?
C22 C23 C62 121.0(8) . . ?
C111 C110 H110 119.1 . . ?
C111 C110 C109 121.9(8) . . ?
C109 C110 H110 119.1 . . ?
C96 C97 C92 122.7(8) . . ?
C96 C97 H97 118.6 . . ?
C92 C97 H97 118.6 . . ?
C20 C21 C22 118.1(7) . . ?
C20 C21 C61 121.9(7) . . ?
C22 C21 C61 119.9(8) . . ?
C15 C14 C11 121.1(10) . . ?
C19 C14 C15 119.5(8) . . ?
C19 C14 C11 118.3(9) . . ?
C89 C88 H88 119.7 . . ?
C89 C88 C87 120.7(8) . . ?
C87 C88 H88 119.7 . . ?
O32 C103 C102 114.5(8) . . ?
C104 C103 O32 126.9(9) . . ?
C104 C103 C102 118.6(8) . . ?
C88 C89 C92 119.9(7) . . ?
C88 C89 C90 118.3(7) . . ?
C90 C89 C92 121.7(7) . . ?
O30 C130 C129 116.3(9) . . ?
O30 C130 C131 124.1(9) . . ?
C129 C130 C131 119.6(9) . . ?
O28 C121 C120 116.0(10) . . ?
O28 C121 C122 126.1(9) . . ?
C120 C121 C122 117.9(10) . . ?
C112 C111 C116 121.0(9) . . ?
C110 C111 C112 119.4(8) . . ?
C110 C111 C116 119.6(8) . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.7(8) . . ?
C91 C90 H90 119.7 . . ?
C91 C86 C83 119.4(7) . . ?
C87 C86 C83 121.3(8) . . ?
C87 C86 C91 119.3(7) . . ?
C21 C20 C17 124.9(7) . . ?
C21 C20 C25 117.5(7) . . ?
C25 C20 C17 117.6(8) . . ?
C139 C138 C141 120.3(9) . . ?
C139 C138 C137 114.8(8) . . ?
C137 C138 C141 124.9(9) . . ?
C113 C108 C107 119.3(8) . . ?
C113 C108 C109 119.6(8) . . ?
C109 C108 C107 121.1(9) . . ?
C71 N2 Cu3 117.3(4) . . ?
C71 N2 C70 120.0 . . ?
C70 N2 Cu3 122.3(4) . . ?
N2 C71 H71 120.0 . . ?
N2 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C68 C72 C71 120.0 . . ?
C68 C72 H72 120.0 . . ?
C72 C68 C69 120.0 . . ?
C72 C68 C65 120.8(6) . . ?
C69 C68 C65 118.9(6) . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
N2 C70 H70 120.0 . . ?
C69 C70 N2 120.0 . . ?
C69 C70 H70 120.0 . . ?
C112 C113 H113 119.8 . . ?
C108 C113 C112 120.4(8) . . ?
C108 C113 H113 119.8 . . ?
C102 C101 C100 118.6(9) . . ?
C102 C101 H101 120.7 . . ?
C100 C101 H101 120.7 . . ?
C55 C54 C59 118.5(9) . . ?
C55 C54 C53 122.2(8) . . ?
C59 C54 C53 119.3(9) . . ?
C37 O11 C43 115.1(10) . . ?
C23 C22 C21 125.2(8) . . ?
C23 C22 H22 117.4 . . ?
C21 C22 H22 117.4 . . ?
C8 O7 Cu2 125.7(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(9) . . ?
C16 C15 H15 120.3 . . ?
C102 C107 C108 111.4(7) . . ?
C102 C107 H10A 109.4 . . ?
C102 C107 H10B 109.4 . . ?
C108 C107 H10A 109.4 . . ?
C108 C107 H10B 109.4 . . ?
H10A C107 H10B 108.0 . . ?
C90 C91 C86 119.0(8) . . ?
C90 C91 H91 120.5 . . ?
C86 C91 H91 120.5 . . ?
O25 C109 C110 125.3(9) . . ?
C108 C109 O25 115.8(8) . . ?
C108 C109 C110 118.9(9) . . ?
C63 C62 C23 118.9(7) . . ?
C63 C62 C67 120.2(8) . . ?
C67 C62 C23 120.9(8) . . ?
C32 C27 C26 119.3(9) . . ?
C28 C27 C26 123.1(9) . . ?
C28 C27 C32 117.4(9) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 C30 118.3(9) . . ?
C28 C29 H29 120.8 . . ?
C40 O12 C42 120.0(10) . . ?
C88 C87 H87 119.2 . . ?
C86 C87 C88 121.6(8) . . ?
C86 C87 H87 119.2 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.2(9) . . ?
C17 C16 H16 118.9 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(9) . . ?
C64 C63 H63 119.6 . . ?
C121 C120 C125 122.3(10) . . ?
C119 C120 C121 117.3(9) . . ?
C119 C120 C125 120.4(9) . . ?
C93 C134 H13A 109.6 . . ?
C93 C134 H13B 109.6 . . ?
C129 C134 C93 110.4(7) . . ?
C129 C134 H13A 109.6 . . ?
C129 C134 H13B 109.6 . . ?
H13A C134 H13B 108.1 . . ?
C120 C125 H12A 109.3 . . ?
C120 C125 H12B 109.3 . . ?
H12A C125 H12B 107.9 . . ?
C126 C125 C120 111.7(7) . . ?
C126 C125 H12A 109.3 . . ?
C126 C125 H12B 109.3 . . ?
C24 C26 H26A 109.2 . . ?
C24 C26 H26B 109.2 . . ?
C27 C26 C24 112.0(7) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C10 C11 C14 119.0(8) . . ?
C10 C11 C12 120.0 . . ?
C12 C11 C14 120.8(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 N1 120.0 . . ?
N1 C9 H9 120.0 . . ?
C9 N1 Cu2 122.1(5) . . ?
C13 N1 Cu2 117.9(5) . . ?
C13 N1 C9 120.0 . . ?
N1 C13 H13 120.0 . . ?
N1 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C6 O6 Cu1 123.8(10) . . ?
C6 O5 Cu2 122.9(9) . . ?
C118 O27 C124 118.6(9) . . ?
C135 C136 H136 119.7 . . ?
C137 C136 C135 120.6(8) . . ?
C137 C136 H136 119.7 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.3(9) . . ?
C31 C32 H32 119.8 . . ?
O24 C80 C79 113.7(10) . . ?
O23 C80 O24 124.6(9) . . ?
O23 C80 C79 121.7(10) . . ?
C135 C140 H140 119.1 . . ?
C139 C140 C135 121.7(8) . . ?
C139 C140 H140 119.1 . . ?
C2 O1 Cu2 122.0(11) . . ?
C27 C28 O9 116.7(9) . . ?
C27 C28 C29 125.3(9) . . ?
C29 C28 O9 118.1(9) . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.4(10) . . ?
C65 C64 H64 120.3 . . ?
O18 C74 O17 127.6(10) . . ?
O18 C74 C73 115.6(11) . . ?
O17 C74 C73 116.6(11) . . ?
C58 C59 C54 118.4(9) . . ?
C58 C59 H59 120.8 . . ?
C54 C59 H59 120.8 . . ?
C121 C122 H122 118.2 . . ?
C117 C122 C121 123.6(10) . . ?
C117 C122 H122 118.2 . . ?
C62 C67 H67 119.8 . . ?
C66 C67 C62 120.3(9) . . ?
C66 C67 H67 119.8 . . ?
C143 N4 Cu1 121.7(4) . 1_854 ?
C143 N4 C144 120.0 . . ?
C144 N4 Cu1 118.0(4) . 1_854 ?
N4 C143 H143 120.0 . . ?
N4 C143 C142 120.0 . . ?
C142 C143 H143 120.0 . . ?
C143 C142 H142 120.0 . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H142 120.0 . . ?
C142 C141 C138 119.7(7) . . ?
C142 C141 C145 120.0 . . ?
C145 C141 C138 120.0(7) . . ?
C141 C145 H145 120.0 . . ?
C144 C145 C141 120.0 . . ?
C144 C145 H145 120.0 . . ?
N4 C144 H144 120.0 . . ?
C145 C144 N4 120.0 . . ?
C145 C144 H144 120.0 . . ?
C16 C17 C20 123.7(9) . . ?
C16 C17 C18 117.9(8) . . ?
C18 C17 C20 118.4(9) . . ?
C50 C49 O14 125.0(10) . . ?
C50 C49 C48 118.1(10) . . ?
C48 C49 O14 116.8(10) . . ?
O10 C31 C30 114.6(10) . . ?
O10 C31 C32 123.4(9) . . ?
C32 C31 C30 122.0(10) . . ?
O31 C106 H10C 109.5 . . ?
O31 C106 H10D 109.5 . . ?
O31 C106 H10E 109.5 . . ?
H10C C106 H10D 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
O20 C76 O19 124.9(8) . . ?
O20 C76 C75 118.2(9) . . ?
O19 C76 C75 116.9(9) . . ?
C127 C126 C125 120.3(8) . . ?
C131 C126 C127 117.9(8) . . ?
C131 C126 C125 121.7(9) . . ?
C57 C61 C21 113.0(7) . . ?
C57 C61 H61A 109.0 . . ?
C57 C61 H61B 109.0 . . ?
C21 C61 H61A 109.0 . . ?
C21 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C49 C50 H50 118.7 . . ?
C49 C50 C45 122.7(10) . . ?
C45 C50 H50 118.7 . . ?
O12 C40 C39 119.8(11) . . ?
O12 C40 C41 122.2(11) . . ?
C39 C40 C41 117.4(12) . . ?
C64 C65 C68 121.0(9) . . ?
C64 C65 C66 119.7(8) . . ?
C66 C65 C68 119.3(8) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(9) . . ?
C19 C18 H18 118.9 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
C54 C53 C48 108.9(7) . . ?
H53A C53 H53B 108.3 . . ?
C48 C53 H53A 109.9 . . ?
C48 C53 H53B 109.9 . . ?
O15 C60 H60A 109.5 . . ?
O15 C60 H60B 109.5 . . ?
O15 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O29 C133 H13C 109.5 . . ?
O29 C133 H13D 109.5 . . ?
O29 C133 H13E 109.5 . . ?
H13C C133 H13D 109.5 . . ?
H13C C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C14 C19 C18 118.8(9) . . ?
C14 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C2 O2 Cu1 125.0(11) . . ?
C138 C137 H137 118.2 . . ?
C136 C137 C138 123.7(9) . . ?
C136 C137 H137 118.2 . . ?
O11 C37 C38 123.9(12) . . ?
C36 C37 O11 114.1(11) . . ?
C36 C37 C38 121.4(12) . . ?
C4 O3 Cu2 125.1(8) . . ?
O21 C78 C77 116.1(11) . . ?
O22 C78 O21 127.0(11) . . ?
O22 C78 C77 116.7(11) . . ?
C122 C117 C116 118.6(9) . . ?
C118 C117 C122 117.6(10) . . ?
C118 C117 C116 123.7(10) . . ?
C4 O4 Cu1 123.1(8) . . ?
O30 C132 H13F 109.5 . . ?
O30 C132 H13G 109.5 . . ?
O30 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C120 C119 H119 118.5 . . ?
C118 C119 C120 123.0(9) . . ?
C118 C119 H119 118.5 . . ?
C67 C66 C65 119.4(9) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C50 C45 C46 115.5(11) . . ?
C50 C45 C44 120.5(12) . . ?
C46 C45 C44 123.9(13) . . ?
C130 C131 H131 119.2 . . ?
C126 C131 C130 121.7(8) . . ?
C126 C131 H131 119.2 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C46 120.4(11) . . ?
O13 C46 C45 113.5(12) . . ?
C47 C46 O13 125.0(12) . . ?
C47 C46 C45 121.5(12) . . ?
O32 C105 H10F 109.5 . . ?
O32 C105 H10G 109.5 . . ?
O32 C105 H10H 109.5 . . ?
H10F C105 H10G 109.5 . . ?
H10F C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
O28 C123 H12C 109.5 . . ?
O28 C123 H12D 109.5 . . ?
O28 C123 H12E 109.5 . . ?
H12C C123 H12D 109.5 . . ?
H12C C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C111 C116 C117 113.2(7) . . ?
C111 C116 H11A 108.9 . . ?
C111 C116 H11B 108.9 . . ?
C117 C116 H11A 108.9 . . ?
C117 C116 H11B 108.9 . . ?
H11A C116 H11B 107.8 . . ?
O26 C114 H11C 109.5 . . ?
O26 C114 H11D 109.5 . . ?
O26 C114 H11E 109.5 . . ?
H11C C114 H11D 109.5 . . ?
H11C C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(12) . . ?
C39 C38 H38 119.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C40 C39 C44 115.9(12) . . ?
C38 C39 C40 121.2(12) . . ?
C38 C39 C44 122.9(12) . . ?
C37 C36 C41 117.0(12) . . ?
C37 C36 C35 122.8(12) . . ?
C41 C36 C35 120.1(11) . . ?
O27 C124 H12F 109.5 . . ?
O27 C124 H12G 109.5 . . ?
O27 C124 H12H 109.5 . . ?
H12F C124 H12G 109.5 . . ?
H12F C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C40 C41 H41 119.2 . . ?
C36 C41 C40 121.6(11) . . ?
C36 C41 H41 119.2 . . ?
O8 C8 O7 124.5(10) . . ?
O8 C8 C7 118.4(10) . . ?
O7 C8 C7 117.1(9) . . ?
N5 C146 H146 120.0 . . ?
O34 C146 N5 120.0(16) . . ?
O34 C146 H146 120.0 . . ?
O25 C115 H11F 109.5 . . ?
O25 C115 H11G 109.5 . . ?
O25 C115 H11H 109.5 . . ?
H11F C115 H11G 109.5 . . ?
H11F C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C45 C44 C39 111.3(9) . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C39 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
H33D O33 H33E 104.5 . . ?
O16 C51 H51A 109.5 . . ?
O16 C51 H51B 109.5 . . ?
O16 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O14 C149 H14A 109.5 . . ?
O14 C149 H14B 109.5 . . ?
O14 C149 H14C 109.5 . . ?
H14A C149 H14B 109.5 . . ?
H14A C149 H14C 109.5 . . ?
H14B C149 H14C 109.5 . . ?
O9 C34 H34A 109.5 . . ?
O9 C34 H34B 109.5 . . ?
O9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O13 C52 H52A 109.5 . . ?
O13 C52 H52B 109.5 . . ?
O13 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H35C O35 H35D 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O10 C33 H33A 109.5 . . ?
O10 C33 H33B 109.5 . . ?
O10 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C148 H14D 109.5 . . ?
N5 C148 H14E 109.5 . . ?
N5 C148 H14F 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C2 C1 123(2) . . ?
O2 C2 O1 125.1(16) . . ?
O2 C2 C1 111.5(19) . . ?
N5 C147 H14G 109.5 . . ?
N5 C147 H14H 109.5 . . ?
N5 C147 H14I 109.5 . . ?
H14G C147 H14H 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
O12 C42 H42A 109.5 . . ?
O12 C42 H42B 109.5 . . ?
O12 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C4 O4 121.7(13) . . ?
O3 C4 C3 124.4(13) . . ?
O4 C4 C3 113.4(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C49 C48 C53 118.5(10) . . ?
C47 C48 C49 121.7(10) . . ?
C47 C48 C53 119.8(10) . . ?
C30 C35 C36 111.8(9) . . ?
C30 C35 H35A 109.3 . . ?
C30 C35 H35B 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C24 C25 C20 123.4(9) . . ?
C24 C25 H25 118.3 . . ?
C20 C25 H25 118.3 . . ?
O6 C6 O5 126.0(15) . . ?
O6 C6 C5 116.1(14) . . ?
O5 C6 C5 117.9(14) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O27 C118 C117 114.9(9) . . ?
O27 C118 C119 124.4(9) . . ?
C117 C118 C119 120.6(10) . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu4 Cu3 2.6290(15) . ?
Cu4 O20 1.951(6) . ?
Cu4 O24 1.955(7) . ?
Cu4 O18 2.011(7) . ?
Cu4 N3 2.189(3) . ?
Cu4 O22 1.884(7) . ?
Cu3 O21 1.921(8) . ?
Cu3 O23 1.958(7) . ?
Cu3 O19 1.927(7) . ?
Cu3 O17 2.025(8) . ?
Cu3 N2 2.166(4) . ?
Cu2 Cu1 2.6083(17) . ?
Cu2 O7 1.953(7) . ?
Cu2 N1 2.149(5) . ?
Cu2 O5 2.023(10) . ?
Cu2 O1 1.873(10) . ?
Cu2 O3 1.957(9) . ?
Cu1 O8 1.990(7) . ?
Cu1 O6 2.052(9) . ?
Cu1 N4 2.159(4) 1_256 ?
Cu1 O2 1.894(13) . ?
Cu1 O4 1.946(8) . ?
O31 C100 1.395(10) . ?
O31 C106 1.391(11) . ?
O20 C76 1.242(10) . ?
O29 C127 1.363(9) . ?
O29 C133 1.447(11) . ?
O16 C58 1.388(10) . ?
O16 C51 1.382(12) . ?
O15 C55 1.383(10) . ?
O15 C60 1.369(10) . ?
O30 C130 1.368(10) . ?
O30 C132 1.394(11) . ?
O25 C109 1.408(11) . ?
O25 C115 1.364(12) . ?
O24 C80 1.282(11) . ?
O21 C78 1.279(12) . ?
O26 C112 1.351(10) . ?
O26 C114 1.382(11) . ?
O32 C103 1.380(10) . ?
O32 C105 1.450(11) . ?
O28 C121 1.379(11) . ?
O28 C123 1.433(12) . ?
O18 C74 1.236(12) . ?
O14 C49 1.390(11) . ?
O14 C149 1.373(12) . ?
O23 C80 1.225(12) . ?
O10 C31 1.384(12) . ?
O10 C33 1.378(13) . ?
C96 C95 1.355(11) . ?
C96 C98 1.504(11) . ?
C96 C97 1.382(9) . ?
O9 C28 1.422(11) . ?
O9 C34 1.385(13) . ?
C56 H56 0.9500 . ?
C56 C55 1.379(12) . ?
C56 C57 1.348(10) . ?
O19 C76 1.255(10) . ?
C94 H94 0.9500 . ?
C94 C95 1.413(11) . ?
C94 C93 1.352(10) . ?
N3 C81 1.3900 . ?
N3 C85 1.3900 . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C83 C86 1.546(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C95 C135 1.488(10) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.500(12) . ?
O22 C78 1.248(12) . ?
O8 C8 1.215(10) . ?
C128 H128 0.9500 . ?
C128 C129 1.407(11) . ?
C128 C127 1.403(11) . ?
C104 H104 0.9500 . ?
C104 C99 1.339(11) . ?
C104 C103 1.363(12) . ?
O17 C74 1.274(12) . ?
O13 C46 1.392(13) . ?
O13 C52 1.422(14) . ?
C24 C23 1.391(11) . ?
C24 C26 1.537(12) . ?
C24 C25 1.381(11) . ?
C93 C92 1.409(11) . ?
C93 C134 1.545(10) . ?
C58 C57 1.391(12) . ?
C58 C59 1.393(13) . ?
C55 C54 1.383(12) . ?
C57 C61 1.503(11) . ?
C129 C130 1.390(12) . ?
C129 C134 1.545(12) . ?
C102 C103 1.422(12) . ?
C102 C101 1.377(12) . ?
C102 C107 1.511(12) . ?
C135 C136 1.416(11) . ?
C135 C140 1.375(11) . ?
C139 H139 0.9500 . ?
C139 C138 1.370(12) . ?
C139 C140 1.359(10) . ?
C127 C126 1.404(12) . ?
C30 C29 1.435(14) . ?
C30 C31 1.400(13) . ?
C30 C35 1.480(14) . ?
C100 C99 1.378(11) . ?
C100 C101 1.408(12) . ?
C112 C111 1.376(11) . ?
C112 C113 1.408(12) . ?
C92 C97 1.386(10) . ?
C92 C89 1.503(10) . ?
N5 C146 1.287(16) . ?
N5 C148 1.528(17) . ?
N5 C147 1.418(16) . ?
C23 C22 1.358(10) . ?
C23 C62 1.506(11) . ?
C110 H110 0.9500 . ?
C110 C111 1.338(12) . ?
C110 C109 1.410(12) . ?
C97 H97 0.9500 . ?
C21 C20 1.374(11) . ?
C21 C22 1.377(10) . ?
C21 C61 1.555(11) . ?
C14 C15 1.396(13) . ?
C14 C11 1.503(10) . ?
C14 C19 1.373(13) . ?
C88 H88 0.9500 . ?
C88 C89 1.372(11) . ?
C88 C87 1.391(11) . ?
C89 C90 1.411(11) . ?
C130 C131 1.426(13) . ?
C121 C120 1.393(13) . ?
C121 C122 1.409(14) . ?
C111 C116 1.507(12) . ?
C90 H90 0.9500 . ?
C90 C91 1.387(10) . ?
C86 C91 1.418(12) . ?
C86 C87 1.343(12) . ?
C20 C17 1.497(11) . ?
C20 C25 1.404(11) . ?
C138 C141 1.487(10) . ?
C138 C137 1.373(13) . ?
C108 C113 1.364(11) . ?
C108 C107 1.526(12) . ?
C108 C109 1.377(12) . ?
N2 C71 1.3900 . ?
N2 C70 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C68 1.3900 . ?
C68 C69 1.3900 . ?
C68 C65 1.523(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C113 H113 0.9500 . ?
C101 H101 0.9500 . ?
C54 C59 1.417(12) . ?
C54 C53 1.520(13) . ?
O11 C37 1.379(13) . ?
O11 C43 1.395(11) . ?
C22 H22 0.9500 . ?
O7 C8 1.321(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(11) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C91 H91 0.9500 . ?
C62 C63 1.380(13) . ?
C62 C67 1.384(12) . ?
C27 C26 1.504(12) . ?
C27 C32 1.412(14) . ?
C27 C28 1.323(12) . ?
C29 H29 0.9500 . ?
C29 C28 1.402(13) . ?
O12 C40 1.301(13) . ?
O12 C42 1.419(14) . ?
C87 H87 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.323(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(11) . ?
C120 C125 1.500(13) . ?
C120 C119 1.385(13) . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C125 C126 1.490(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 N1 1.3900 . ?
N1 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
O6 C6 1.161(14) . ?
O5 C6 1.255(15) . ?
O27 C124 1.433(12) . ?
O27 C118 1.354(11) . ?
C136 H136 0.9500 . ?
C136 C137 1.356(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.397(14) . ?
C80 C79 1.531(14) . ?
C140 H140 0.9500 . ?
O1 C2 1.26(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.399(14) . ?
C74 C73 1.543(15) . ?
C59 H59 0.9500 . ?
C122 H122 0.9500 . ?
C122 C117 1.369(13) . ?
C67 H67 0.9500 . ?
C67 C66 1.379(12) . ?
N4 C143 1.3900 . ?
N4 C144 1.3900 . ?
C143 H143 0.9500 . ?
C143 C142 1.3900 . ?
C142 H142 0.9500 . ?
C142 C141 1.3900 . ?
C141 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C17 C18 1.402(12) . ?
C49 C50 1.368(14) . ?
C49 C48 1.370(13) . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C76 C75 1.529(13) . ?
C126 C131 1.377(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C50 H50 0.9500 . ?
C50 C45 1.399(15) . ?
C40 C39 1.328(14) . ?
C40 C41 1.429(15) . ?
C65 C66 1.411(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C48 1.584(14) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C133 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C19 H19 0.9500 . ?
O2 C2 1.23(2) . ?
C137 H137 0.9500 . ?
C37 C38 1.402(17) . ?
C37 C36 1.311(14) . ?
O3 C4 1.244(14) . ?
C78 C77 1.554(16) . ?
C117 C116 1.521(13) . ?
C117 C118 1.354(13) . ?
O4 C4 1.297(15) . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C119 H119 0.9500 . ?
C119 C118 1.375(13) . ?
C66 H66 0.9500 . ?
C45 C46 1.402(16) . ?
C45 C44 1.459(15) . ?
C131 H131 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.361(15) . ?
C47 C48 1.334(13) . ?
C105 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C123 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C116 H11A 0.9900 . ?
C116 H11B 0.9900 . ?
C114 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.322(16) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C39 C44 1.584(15) . ?
C36 C41 1.386(15) . ?
C36 C35 1.537(16) . ?
C124 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C41 H41 0.9500 . ?
C8 C7 1.506(14) . ?
O34 C146 1.251(16) . ?
C146 H146 0.9500 . ?
C115 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O33 H33D 0.8699 . ?
O33 H33E 0.8693 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C149 H14A 0.9800 . ?
C149 H14B 0.9800 . ?
C149 H14C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O35 H35C 0.8701 . ?
O35 H35D 0.8697 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 C1 1.54(2) . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C4 C3 1.498(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C25 H25 0.9500 . ?
C6 C5 1.56(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu4 O20 C76 O19 -4.9(14) . . . . ?
Cu4 O20 C76 C75 177.3(7) . . . . ?
Cu4 O24 C80 O23 -4.5(15) . . . . ?
Cu4 O24 C80 C79 175.8(8) . . . . ?
Cu4 O18 C74 O17 2.8(15) . . . . ?
Cu4 O18 C74 C73 177.8(7) . . . . ?
Cu4 N3 C81 C82 176.7(4) . . . . ?
Cu4 N3 C85 C84 -176.9(4) . . . . ?
Cu4 O22 C78 O21 0.0(15) . . . . ?
Cu4 O22 C78 C77 174.2(8) . . . . ?
Cu3 Cu4 O22 C78 4.1(7) . . . . ?
Cu3 O21 C78 O22 -6.7(15) . . . . ?
Cu3 O21 C78 C77 179.1(8) . . . . ?
Cu3 O23 C80 O24 -1.1(15) . . . . ?
Cu3 O23 C80 C79 178.5(8) . . . . ?
Cu3 O19 C76 O20 -2.3(14) . . . . ?
Cu3 O19 C76 C75 175.5(7) . . . . ?
Cu3 O17 C74 O18 -8.5(15) . . . . ?
Cu3 O17 C74 C73 176.4(7) . . . . ?
Cu3 N2 C71 C72 -172.9(4) . . . . ?
Cu3 N2 C70 C69 172.6(4) . . . . ?
Cu2 Cu1 O2 C2 -0.2(12) . . . . ?
Cu2 O7 C8 O8 -7.8(18) . . . . ?
Cu2 O7 C8 C7 173.5(10) . . . . ?
Cu2 N1 C13 C12 179.7(5) . . . . ?
Cu2 O5 C6 O6 1(2) . . . . ?
Cu2 O5 C6 C5 179.7(13) . . . . ?
Cu2 O1 C2 O2 -6.1(19) . . . . ?
Cu2 O1 C2 C1 175.3(11) . . . . ?
Cu2 O3 C4 O4 12(2) . . . . ?
Cu2 O3 C4 C3 -176.6(13) . . . . ?
Cu1 Cu2 O1 C2 4.3(9) . . . . ?
Cu1 O8 C8 O7 4.8(17) . . . . ?
Cu1 O8 C8 C7 -176.5(10) . . . . ?
Cu1 O6 C6 O5 -3(2) . . . . ?
Cu1 O6 C6 C5 177.9(13) . . . . ?
Cu1 N4 C143 C142 173.2(6) 1_854 . . . ?
Cu1 N4 C144 C145 -173.4(6) 1_854 . . . ?
Cu1 O2 C2 O1 4(2) . . . . ?
Cu1 O2 C2 C1 -177.5(10) . . . . ?
Cu1 O4 C4 O3 -16(2) . . . . ?
Cu1 O4 C4 C3 172.2(12) . . . . ?
O31 C100 C99 C98 -5.2(11) . . . . ?
O31 C100 C99 C104 176.7(7) . . . . ?
O31 C100 C101 C102 -179.0(7) . . . . ?
O20 Cu4 O22 C78 86.3(8) . . . . ?
O29 C127 C126 C125 -3.8(11) . . . . ?
O29 C127 C126 C131 179.8(7) . . . . ?
O16 C58 C57 C56 179.0(7) . . . . ?
O16 C58 C57 C61 -2.2(11) . . . . ?
O16 C58 C59 C54 177.4(8) . . . . ?
O15 C55 C54 C59 177.1(7) . . . . ?
O15 C55 C54 C53 -2.3(12) . . . . ?
O30 C130 C131 C126 179.7(8) . . . . ?
O24 Cu4 O22 C78 -80.2(8) . . . . ?
O26 C112 C111 C110 -178.8(8) . . . . ?
O26 C112 C111 C116 2.2(12) . . . . ?
O26 C112 C113 C108 178.4(8) . . . . ?
O28 C121 C120 C125 -1.8(12) . . . . ?
O28 C121 C120 C119 -179.6(7) . . . . ?
O28 C121 C122 C117 177.3(8) . . . . ?
O18 Cu4 O22 C78 13(2) . . . . ?
O14 C49 C50 C45 -179.5(9) . . . . ?
O14 C49 C48 C53 -2.7(12) . . . . ?
O14 C49 C48 C47 178.5(9) . . . . ?
C96 C95 C135 C136 134.7(10) . . . . ?
C96 C95 C135 C140 -51.5(12) . . . . ?
C96 C98 C99 C104 89.1(9) . . . . ?
C96 C98 C99 C100 -88.9(10) . . . . ?
C56 C55 C54 C59 -3.5(13) . . . . ?
C56 C55 C54 C53 177.0(8) . . . . ?
C56 C57 C61 C21 92.0(9) . . . . ?
C94 C95 C135 C136 -48.6(13) . . . . ?
C94 C95 C135 C140 125.2(9) . . . . ?
C94 C93 C92 C97 -0.2(12) . . . . ?
C94 C93 C92 C89 175.8(8) . . . . ?
C94 C93 C134 C129 101.7(9) . . . . ?
N3 Cu4 O22 C78 -174.6(8) . . . . ?
N3 C81 C82 C83 0.0 . . . . ?
C81 N3 C85 C84 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C81 C82 C83 C86 -173.5(6) . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C82 C83 C86 C91 149.3(6) . . . . ?
C82 C83 C86 C87 -31.9(10) . . . . ?
C83 C84 C85 N3 0.0 . . . . ?
C83 C86 C91 C90 -174.8(7) . . . . ?
C83 C86 C87 C88 174.2(7) . . . . ?
C84 C83 C86 C91 -24.2(9) . . . . ?
C84 C83 C86 C87 154.6(7) . . . . ?
C85 N3 C81 C82 0.0 . . . . ?
C95 C96 C98 C99 -123.5(8) . . . . ?
C95 C96 C97 C92 3.2(12) . . . . ?
C95 C94 C93 C92 -0.7(12) . . . . ?
C95 C94 C93 C134 -179.8(8) . . . . ?
C95 C135 C136 C137 173.4(9) . . . . ?
C95 C135 C140 C139 -173.7(8) . . . . ?
C98 C96 C95 C94 174.8(8) . . . . ?
C98 C96 C95 C135 -8.5(13) . . . . ?
C98 C96 C97 C92 -175.7(8) . . . . ?
O8 Cu1 O2 C2 -87.5(12) . . . . ?
C128 C129 C130 O30 179.2(7) . . . . ?
C128 C129 C130 C131 -0.8(12) . . . . ?
C128 C129 C134 C93 100.5(8) . . . . ?
C128 C127 C126 C125 176.4(7) . . . . ?
C128 C127 C126 C131 0.1(12) . . . . ?
C24 C23 C22 C21 -2.2(12) . . . . ?
C24 C23 C62 C63 103.7(10) . . . . ?
C24 C23 C62 C67 -74.4(12) . . . . ?
C93 C94 C95 C96 3.0(13) . . . . ?
C93 C94 C95 C135 -173.9(8) . . . . ?
C93 C92 C97 C96 -1.0(12) . . . . ?
C93 C92 C89 C88 128.9(9) . . . . ?
C93 C92 C89 C90 -55.4(11) . . . . ?
C58 C57 C61 C21 -86.8(10) . . . . ?
C55 C56 C57 C58 3.7(12) . . . . ?
C55 C56 C57 C61 -175.1(8) . . . . ?
C55 C54 C59 C58 3.3(13) . . . . ?
C55 C54 C53 C48 -79.3(11) . . . . ?
C57 C56 C55 O15 179.2(8) . . . . ?
C57 C56 C55 C54 -0.1(13) . . . . ?
C57 C58 C59 C54 0.3(13) . . . . ?
C129 C128 C127 O29 179.0(7) . . . . ?
C129 C128 C127 C126 -1.2(12) . . . . ?
C129 C130 C131 C126 -0.4(13) . . . . ?
C135 C136 C137 C138 -1.2(18) . . . . ?
C139 C138 C141 C142 160.2(8) . . . . ?
C139 C138 C141 C145 -25.9(12) . . . . ?
C139 C138 C137 C136 2.7(16) . . . . ?
C127 C128 C129 C130 1.6(11) . . . . ?
C127 C128 C129 C134 -178.4(7) . . . . ?
C127 C126 C131 C130 0.7(13) . . . . ?
C30 C29 C28 O9 178.8(8) . . . . ?
C30 C29 C28 C27 -2.1(14) . . . . ?
C99 C104 C103 O32 -177.2(8) . . . . ?
C99 C104 C103 C102 1.1(13) . . . . ?
C99 C100 C101 C102 2.8(12) . . . . ?
C112 C111 C116 C117 -108.2(10) . . . . ?
C92 C93 C134 C129 -77.3(10) . . . . ?
C92 C89 C90 C91 179.6(7) . . . . ?
C23 C24 C26 C27 -106.7(9) . . . . ?
C23 C24 C25 C20 -2.3(13) . . . . ?
C23 C62 C63 C64 -179.3(8) . . . . ?
C23 C62 C67 C66 -178.4(9) . . . . ?
C110 C111 C116 C117 72.8(12) . . . . ?
C97 C96 C95 C94 -4.1(12) . . . . ?
C97 C96 C95 C135 172.6(8) . . . . ?
C97 C96 C98 C99 55.4(10) . . . . ?
C97 C92 C89 C88 -55.0(11) . . . . ?
C97 C92 C89 C90 120.7(9) . . . . ?
C21 C20 C17 C16 -56.1(13) . . . . ?
C21 C20 C17 C18 122.1(10) . . . . ?
C21 C20 C25 C24 0.3(13) . . . . ?
C14 C15 C16 C17 -0.1(15) . . . . ?
C14 C11 C10 C9 -175.8(8) . . . . ?
C14 C11 C12 C13 175.8(8) . . . . ?
C88 C89 C90 C91 -4.6(11) . . . . ?
C103 C104 C99 C98 -175.1(8) . . . . ?
C103 C104 C99 C100 3.1(13) . . . . ?
C103 C102 C101 C100 1.5(12) . . . . ?
C103 C102 C107 C108 -77.4(10) . . . . ?
C89 C92 C97 C96 -177.3(7) . . . . ?
C89 C88 C87 C86 1.7(13) . . . . ?
C89 C90 C91 C86 -0.6(12) . . . . ?
C130 C129 C134 C93 -79.5(10) . . . . ?
C121 C120 C125 C126 -88.8(10) . . . . ?
C121 C120 C119 C118 3.2(13) . . . . ?
C121 C122 C117 C116 -174.9(8) . . . . ?
C121 C122 C117 C118 1.2(14) . . . . ?
C111 C112 C113 C108 2.3(13) . . . . ?
C111 C110 C109 O25 178.9(8) . . . . ?
C111 C110 C109 C108 0.6(13) . . . . ?
C86 C83 C84 C85 173.4(6) . . . . ?
C20 C21 C22 C23 0.2(13) . . . . ?
C20 C21 C61 C57 -86.5(10) . . . . ?
C20 C17 C18 C19 -175.1(8) . . . . ?
C138 C139 C140 C135 1.0(14) . . . . ?
C138 C141 C145 C144 -173.9(9) . . . . ?
N2 C71 C72 C68 0.0 . . . . ?
C71 N2 C70 C69 0.0 . . . . ?
C71 C72 C68 C69 0.0 . . . . ?
C71 C72 C68 C65 173.5(6) . . . . ?
C72 C68 C69 C70 0.0 . . . . ?
C72 C68 C65 C64 150.0(8) . . . . ?
C72 C68 C65 C66 -31.5(11) . . . . ?
C68 C69 C70 N2 0.0 . . . . ?
C68 C65 C66 C67 -177.9(8) . . . . ?
C69 C68 C65 C64 -36.4(11) . . . . ?
C69 C68 C65 C66 142.0(8) . . . . ?
C70 N2 C71 C72 0.0 . . . . ?
C113 C112 C111 C110 -2.3(13) . . . . ?
C113 C112 C111 C116 178.6(8) . . . . ?
C113 C108 C107 C102 104.0(9) . . . . ?
C113 C108 C109 O25 -179.2(8) . . . . ?
C113 C108 C109 C110 -0.7(12) . . . . ?
C101 C102 C103 O32 175.1(7) . . . . ?
C101 C102 C103 C104 -3.4(12) . . . . ?
C101 C102 C107 C108 102.0(9) . . . . ?
C101 C100 C99 C98 173.1(7) . . . . ?
C101 C100 C99 C104 -5.1(12) . . . . ?
C54 C53 C48 C49 -83.2(10) . . . . ?
C54 C53 C48 C47 95.7(10) . . . . ?
O11 C37 C38 C39 -177.8(11) . . . . ?
O11 C37 C36 C41 173.6(10) . . . . ?
O11 C37 C36 C35 -7.9(15) . . . . ?
C22 C23 C62 C63 -79.1(11) . . . . ?
C22 C23 C62 C67 102.8(11) . . . . ?
C22 C21 C20 C17 -178.6(8) . . . . ?
C22 C21 C20 C25 0.8(12) . . . . ?
C22 C21 C61 C57 91.2(9) . . . . ?
O7 Cu2 O1 C2 86.2(10) . . . . ?
C15 C14 C11 C10 -31.4(11) . . . . ?
C15 C14 C11 C12 152.8(8) . . . . ?
C15 C14 C19 C18 0.6(14) . . . . ?
C15 C16 C17 C20 176.5(8) . . . . ?
C15 C16 C17 C18 -1.8(14) . . . . ?
C107 C102 C103 O32 -5.5(11) . . . . ?
C107 C102 C103 C104 176.0(8) . . . . ?
C107 C102 C101 C100 -177.9(7) . . . . ?
C107 C108 C113 C112 179.8(8) . . . . ?
C107 C108 C109 O25 0.3(12) . . . . ?
C107 C108 C109 C110 178.8(8) . . . . ?
C91 C86 C87 C88 -6.9(13) . . . . ?
C109 C110 C111 C112 0.9(13) . . . . ?
C109 C110 C111 C116 180.0(8) . . . . ?
C109 C108 C113 C112 -0.7(12) . . . . ?
C109 C108 C107 C102 -75.4(11) . . . . ?
C62 C23 C22 C21 -179.5(8) . . . . ?
C62 C63 C64 C65 -1.4(14) . . . . ?
C62 C67 C66 C65 -3.2(15) . . . . ?
C27 C32 C31 O10 -178.7(8) . . . . ?
C27 C32 C31 C30 4.3(14) . . . . ?
C29 C30 C31 O10 176.2(8) . . . . ?
C29 C30 C31 C32 -6.5(13) . . . . ?
C29 C30 C35 C36 103.5(12) . . . . ?
O12 C40 C39 C38 172.1(11) . . . . ?
O12 C40 C39 C44 -9.3(15) . . . . ?
O12 C40 C41 C36 -176.7(11) . . . . ?
C87 C88 C89 C92 -180.0(7) . . . . ?
C87 C88 C89 C90 4.1(12) . . . . ?
C87 C86 C91 C90 6.3(12) . . . . ?
C16 C17 C18 C19 3.2(13) . . . . ?
C63 C62 C67 C66 3.5(15) . . . . ?
C63 C64 C65 C68 -179.8(8) . . . . ?
C63 C64 C65 C66 1.7(15) . . . . ?
C120 C121 C122 C117 -1.6(13) . . . . ?
C120 C125 C126 C127 -81.7(11) . . . . ?
C120 C125 C126 C131 94.5(11) . . . . ?
C120 C119 C118 O27 -179.4(8) . . . . ?
C120 C119 C118 C117 -3.7(14) . . . . ?
C134 C93 C92 C97 178.8(7) . . . . ?
C134 C93 C92 C89 -5.2(12) . . . . ?
C134 C129 C130 O30 -0.9(12) . . . . ?
C134 C129 C130 C131 179.2(8) . . . . ?
C125 C120 C119 C118 -174.6(8) . . . . ?
C125 C126 C131 C130 -175.5(8) . . . . ?
C26 C24 C23 C22 -178.1(8) . . . . ?
C26 C24 C23 C62 -0.8(13) . . . . ?
C26 C24 C25 C20 178.8(8) . . . . ?
C26 C27 C32 C31 -176.0(8) . . . . ?
C26 C27 C28 O9 -6.1(12) . . . . ?
C26 C27 C28 C29 174.9(8) . . . . ?
C11 C14 C15 C16 -166.8(9) . . . . ?
C11 C14 C19 C18 168.5(8) . . . . ?
C11 C10 C9 N1 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C9 N1 Cu2 -179.7(6) . . . . ?
C10 C9 N1 C13 0.0 . . . . ?
C9 N1 C13 C12 0.0 . . . . ?
N1 Cu2 O1 C2 -179.4(9) . . . . ?
N1 C13 C12 C11 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
O6 Cu1 O2 C2 -5(3) . . . . ?
O5 Cu2 O1 C2 10(3) . . . . ?
C136 C135 C140 C139 0.7(13) . . . . ?
C32 C27 C26 C24 81.9(10) . . . . ?
C32 C27 C28 O9 178.7(7) . . . . ?
C32 C27 C28 C29 -0.3(13) . . . . ?
C140 C135 C136 C137 -0.6(15) . . . . ?
C140 C139 C138 C141 179.1(9) . . . . ?
C140 C139 C138 C137 -2.7(15) . . . . ?
C28 C27 C26 C24 -93.2(11) . . . . ?
C28 C27 C32 C31 -0.7(13) . . . . ?
C64 C65 C66 C67 0.6(15) . . . . ?
C59 C58 C57 C56 -3.8(12) . . . . ?
C59 C58 C57 C61 175.1(8) . . . . ?
C59 C54 C53 C48 101.2(10) . . . . ?
C122 C121 C120 C125 177.2(8) . . . . ?
C122 C121 C120 C119 -0.6(12) . . . . ?
C122 C117 C116 C111 79.5(11) . . . . ?
C122 C117 C118 O27 177.4(8) . . . . ?
C122 C117 C118 C119 1.4(14) . . . . ?
C67 C62 C63 C64 -1.2(15) . . . . ?
N4 Cu1 O2 C2 179.0(12) 1_256 . . . ?
N4 C143 C142 C141 0.0 . . . . ?
C143 N4 C144 C145 0.0 . . . . ?
C143 C142 C141 C138 173.9(9) . . . . ?
C143 C142 C141 C145 0.0 . . . . ?
C142 C141 C145 C144 0.0 . . . . ?
C141 C138 C137 C136 -179.2(11) . . . . ?
C141 C145 C144 N4 0.0 . . . . ?
C144 N4 C143 C142 0.0 . . . . ?
C17 C20 C25 C24 179.7(9) . . . . ?
C17 C18 C19 C14 -2.6(14) . . . . ?
C49 C50 C45 C46 0.5(15) . . . . ?
C49 C50 C45 C44 178.7(10) . . . . ?
C31 C30 C29 C28 5.3(13) . . . . ?
C31 C30 C35 C36 -77.7(13) . . . . ?
C106 O31 C100 C99 178.2(8) . . . . ?
C106 O31 C100 C101 -0.1(11) . . . . ?
C61 C21 C20 C17 -0.8(13) . . . . ?
C61 C21 C20 C25 178.6(8) . . . . ?
C61 C21 C22 C23 -177.6(8) . . . . ?
C50 C49 C48 C53 179.5(8) . . . . ?
C50 C49 C48 C47 0.7(14) . . . . ?
C50 C45 C46 O13 -179.8(9) . . . . ?
C50 C45 C46 C47 2.2(15) . . . . ?
C50 C45 C44 C39 81.4(13) . . . . ?
C40 C39 C44 C45 -103.6(13) . . . . ?
C65 C68 C69 C70 -173.6(6) . . . . ?
C53 C54 C59 C58 -177.2(8) . . . . ?
C60 O15 C55 C56 -8.2(12) . . . . ?
C60 O15 C55 C54 171.2(8) . . . . ?
C133 O29 C127 C128 -16.4(11) . . . . ?
C133 O29 C127 C126 163.8(8) . . . . ?
C19 C14 C15 C16 0.7(14) . . . . ?
C19 C14 C11 C10 160.9(8) . . . . ?
C19 C14 C11 C12 -14.9(11) . . . . ?
C137 C138 C141 C142 -17.8(14) . . . . ?
C137 C138 C141 C145 156.1(10) . . . . ?
C37 C38 C39 C40 4.6(18) . . . . ?
C37 C38 C39 C44 -174.0(9) . . . . ?
C37 C36 C41 C40 4.8(17) . . . . ?
C37 C36 C35 C30 -78.9(14) . . . . ?
O3 Cu2 O1 C2 -79.4(10) . . . . ?
O4 Cu1 O2 C2 84.0(12) . . . . ?
C132 O30 C130 C129 -177.1(9) . . . . ?
C132 O30 C130 C131 2.9(13) . . . . ?
C119 C120 C125 C126 88.9(10) . . . . ?
C46 C45 C44 C39 -100.6(12) . . . . ?
C46 C47 C48 C49 2.0(15) . . . . ?
C46 C47 C48 C53 -176.8(9) . . . . ?
C105 O32 C103 C104 6.2(12) . . . . ?
C105 O32 C103 C102 -172.2(7) . . . . ?
C123 O28 C121 C120 -176.6(10) . . . . ?
C123 O28 C121 C122 4.6(14) . . . . ?
C116 C117 C118 O27 -6.6(13) . . . . ?
C116 C117 C118 C119 177.3(8) . . . . ?
C114 O26 C112 C111 171.5(9) . . . . ?
C114 O26 C112 C113 -4.8(13) . . . . ?
C38 C37 C36 C41 1.4(16) . . . . ?
C38 C37 C36 C35 179.8(10) . . . . ?
C38 C39 C44 C45 75.1(15) . . . . ?
C39 C40 C41 C36 -6.4(17) . . . . ?
C36 C37 C38 C39 -6.3(18) . . . . ?
C124 O27 C118 C117 173.5(9) . . . . ?
C124 O27 C118 C119 -10.6(14) . . . . ?
C41 C40 C39 C38 1.5(16) . . . . ?
C41 C40 C39 C44 -179.8(9) . . . . ?
C41 C36 C35 C30 99.5(12) . . . . ?
C115 O25 C109 C110 -2.9(14) . . . . ?
C115 O25 C109 C108 175.5(9) . . . . ?
C44 C45 C46 O13 2.1(15) . . . . ?
C44 C45 C46 C47 -175.9(10) . . . . ?
C51 O16 C58 C57 175.6(10) . . . . ?
C51 O16 C58 C59 -1.7(14) . . . . ?
C149 O14 C49 C50 2.9(14) . . . . ?
C149 O14 C49 C48 -174.6(9) . . . . ?
C34 O9 C28 C27 -165.4(11) . . . . ?
C34 O9 C28 C29 13.7(14) . . . . ?
C52 O13 C46 C45 172.2(10) . . . . ?
C52 O13 C46 C47 -9.9(15) . . . . ?
C33 O10 C31 C30 -174.1(9) . . . . ?
C33 O10 C31 C32 8.7(13) . . . . ?
C148 N5 C146 O34 174.9(13) . . . . ?
C147 N5 C146 O34 -5(2) . . . . ?
C42 O12 C40 C39 172.2(11) . . . . ?
C42 O12 C40 C41 -17.7(17) . . . . ?
C48 C49 C50 C45 -1.9(15) . . . . ?
C48 C47 C46 O13 178.7(9) . . . . ?
C48 C47 C46 C45 -3.5(16) . . . . ?
C35 C30 C29 C28 -175.8(9) . . . . ?
C35 C30 C31 O10 -2.6(13) . . . . ?
C35 C30 C31 C32 174.7(9) . . . . ?
C35 C36 C41 C40 -173.7(10) . . . . ?
C25 C24 C23 C22 3.2(12) . . . . ?
C25 C24 C23 C62 -179.6(8) . . . . ?
C25 C24 C26 C27 72.1(11) . . . . ?
C25 C20 C17 C16 124.5(10) . . . . ?
C25 C20 C17 C18 -57.3(11) . . . . ?
C43 O11 C37 C38 -8.0(18) . . . . ?
C43 O11 C37 C36 180.0(13) . . . . ?
C118 C117 C116 C111 -96.3(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.61814
2 0.38186
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.721 -0.778 0.500 3155.9 536.7 '10 DMF,12 H2O'
