#------------------------------------------------------------------------------
#$Date: 2020-09-06 10:36:28 +0200 (dom 06 de sep de 2020) $
#$Revision: 256025 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/68/7126821.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_7126821
loop_
_publ_author_name
'Rowland, Casey A.'
'Lorzing, Gregory R.'
'Bhattacharjee, Rameswar'
'Caratzoulas, Stavros'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 Design and synthesis of aryl-functionalized carbazole-based porous
 coordination cages.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9352
_journal_page_last               9355
_journal_paper_doi               10.1039/d0cc03910a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C240 H132 Cu12 N12 O60'
_chemical_formula_weight         4906.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-17 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.344(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.2176(8)
_cell_length_b                   22.8067(8)
_cell_length_c                   40.8077(14)
_cell_measurement_reflns_used    7263
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      42.33
_cell_measurement_theta_min      2.23
_cell_volume                     18510.5(12)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2357
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            278910
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        50.678
_diffrn_reflns_theta_max         50.678
_diffrn_reflns_theta_min         2.201
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    0.880
_exptl_crystal_description       block
_exptl_crystal_F_000             4968
_refine_diff_density_max         1.930
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.428
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1453
_refine_ls_number_reflns         19280
_refine_ls_number_restraints     2970
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.1281
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3585
_refine_ls_wR_factor_ref         0.4134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10880
_reflns_number_total             19280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03910a2.cif
_cod_data_source_block           eric157_sq
_cod_depositor_comments
'Adding full bibliography for 7126816--7126823.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126821
_shelx_shelxl_version_number     2017/1
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.26705(9) 0.31487(8) 0.54589(5) 0.0706(6) Uani 1 1 d . U . . .
Cu2 Cu 0.18003(9) 0.24147(8) 0.56353(5) 0.0735(6) Uani 1 1 d . U . . .
Cu3 Cu 0.23682(9) 0.65410(8) 0.40102(5) 0.0667(6) Uani 1 1 d . U . . .
Cu4 Cu 0.14136(9) 0.71111(8) 0.36280(5) 0.0686(6) Uani 1 1 d . U . . .
Cu5 Cu 0.53486(11) 0.31658(8) 0.36492(5) 0.0793(7) Uani 1 1 d . U . . .
Cu6 Cu 0.45692(12) 0.75324(8) 0.68554(5) 0.0859(7) Uani 1 1 d . U . . .
O1 O 0.1869(5) 0.3561(4) 0.5225(2) 0.072(2) Uani 1 1 d . U . . .
O2 O 0.1115(4) 0.2930(4) 0.5390(2) 0.077(2) Uani 1 1 d . U . . .
O3 O 0.1622(4) 0.6068(3) 0.4118(2) 0.066(2) Uani 1 1 d . U . . .
O4 O 0.0779(4) 0.6600(4) 0.3810(2) 0.074(2) Uani 1 1 d . U . . .
O5 O 0.2629(4) 0.2587(4) 0.5082(2) 0.070(2) Uani 1 1 d . U . . .
O6 O 0.1856(5) 0.1979(4) 0.5224(3) 0.087(2) Uani 1 1 d . U . . .
O7 O 0.4685(6) 0.2576(4) 0.3741(2) 0.095(3) Uani 1 1 d . U . . .
O8 O 0.4765(7) 0.1980(4) 0.3318(3) 0.112(4) Uani 1 1 d . U . . .
O9 O 0.2593(4) 0.3602(3) 0.5865(2) 0.069(2) Uani 1 1 d . U . . .
O10 O 0.1870(4) 0.2959(4) 0.6023(2) 0.079(2) Uani 1 1 d . U . . .
O11 O 0.3988(5) 0.6365(4) 0.6531(2) 0.077(2) Uani 1 1 d . U . . .
O12 O 0.3916(5) 0.6962(4) 0.6964(2) 0.081(2) Uani 1 1 d . U . . .
O13 O 0.3356(4) 0.2649(4) 0.5732(2) 0.070(2) Uani 1 1 d . U . . .
O14 O 0.2587(4) 0.1998(4) 0.5856(3) 0.088(3) Uani 1 1 d . U . . .
O15 O 0.7009(4) 0.2908(4) 0.6159(2) 0.072(2) Uani 1 1 d . U . . .
O16 O 0.7854(4) 0.2438(4) 0.6506(2) 0.084(3) Uani 1 1 d . U . . .
O17 O 0.2419(4) 0.6040(4) 0.3632(2) 0.070(2) Uani 1 1 d . U . . .
O18 O 0.1558(4) 0.6505(4) 0.3301(2) 0.076(2) Uani 1 1 d . U . . .
O19 O 0.4630(5) 0.3566(4) 0.3337(2) 0.081(2) Uani 1 1 d . U . . .
O20 O 0.4707(5) 0.2973(4) 0.2903(2) 0.080(3) Uani 1 1 d . U . . .
O21 O 0.2238(4) 0.7114(4) 0.4351(2) 0.069(2) Uani 1 1 d D U . . .
O22 O 0.1448(4) 0.7646(3) 0.4009(2) 0.070(2) Uani 1 1 d D U . . .
O23 O 0.3923(5) 0.7304(4) 0.6093(2) 0.086(3) Uani 1 1 d D U . . .
O24 O 0.3847(7) 0.7911(4) 0.6527(2) 0.112(3) Uani 1 1 d D U . . .
O25 O 0.3414(6) 0.3670(6) 0.5273(3) 0.135(4) Uani 1 1 d . U . . .
O26 O 0.1121(4) 0.1860(4) 0.5857(3) 0.098(3) Uani 1 1 d . U . . .
O27 O 0.3108(4) 0.6071(4) 0.4365(2) 0.083(3) Uani 1 1 d . U . . .
O28 O 0.0679(4) 0.7574(4) 0.3267(3) 0.095(3) Uani 1 1 d . U . . .
O29 O 0.5290(5) 0.3749(4) 0.4058(2) 0.092(3) Uani 1 1 d . U . . .
O30 O 0.4432(5) 0.8124(4) 0.7249(3) 0.093(3) Uani 1 1 d . U . . .
N1 N -0.0839(5) 0.4675(5) 0.4481(3) 0.086(3) Uani 1 1 d D U . . .
C1 C 0.1302(6) 0.3387(5) 0.5248(3) 0.066(3) Uani 1 1 d D U . . .
C2 C 0.0285(6) 0.4521(5) 0.4682(3) 0.076(3) Uani 1 1 d D U . . .
C3 C 0.0840(6) 0.4212(5) 0.4869(3) 0.073(4) Uani 1 1 d D U . . .
H3 H 0.129011 0.432549 0.486561 0.088 Uiso 1 1 calc R U . . .
C4 C 0.0694(6) 0.3733(5) 0.5059(3) 0.069(3) Uani 1 1 d D U . . .
C5 C 0.0037(6) 0.3557(5) 0.5070(3) 0.072(3) Uani 1 1 d D U . . .
H5 H -0.003765 0.323679 0.520784 0.087 Uiso 1 1 calc R U . . .
C6 C -0.0516(6) 0.3846(5) 0.4879(3) 0.078(4) Uani 1 1 d D U . . .
H6 H -0.096537 0.372534 0.487939 0.094 Uiso 1 1 calc R U . . .
C7 C -0.0363(6) 0.4323(5) 0.4690(3) 0.073(3) Uani 1 1 d D U . . .
C8 C 0.0232(6) 0.5015(5) 0.4472(3) 0.072(3) Uani 1 1 d D U . . .
C9 C 0.0704(6) 0.5366(5) 0.4359(3) 0.074(3) Uani 1 1 d D U . . .
H9 H 0.117081 0.530064 0.443451 0.089 Uiso 1 1 calc R U . . .
C10 C 0.0493(6) 0.5812(5) 0.4135(3) 0.073(3) Uani 1 1 d D U . . .
C11 C -0.0186(6) 0.5888(5) 0.4016(3) 0.074(4) Uani 1 1 d D U . . .
H11 H -0.032909 0.619275 0.386072 0.088 Uiso 1 1 calc R U . . .
C12 C -0.0665(6) 0.5524(6) 0.4118(3) 0.080(4) Uani 1 1 d D U . . .
H12 H -0.113002 0.557529 0.403169 0.096 Uiso 1 1 calc R U . . .
C13 C -0.0452(6) 0.5094(5) 0.4345(3) 0.075(3) Uani 1 1 d D U . . .
C14 C 0.1018(6) 0.6193(6) 0.4018(3) 0.069(3) Uani 1 1 d D U . . .
C15 C -0.1986(5) 0.5022(3) 0.4403(2) 0.081(4) Uani 1 1 d DG U . . .
H15 H -0.183421 0.539650 0.448694 0.097 Uiso 1 1 calc R U . . .
C16 C -0.2671(4) 0.4918(4) 0.4304(2) 0.087(4) Uani 1 1 d DG U . . .
H16 H -0.298577 0.522061 0.432014 0.105 Uiso 1 1 calc R U . . .
C17 C -0.2893(3) 0.4371(5) 0.4181(3) 0.096(4) Uani 1 1 d DG U . . .
H17 H -0.336085 0.429914 0.411306 0.116 Uiso 1 1 calc R U . . .
C18 C -0.2432(5) 0.3928(4) 0.4157(3) 0.101(5) Uani 1 1 d DG U . . .
H18 H -0.258438 0.355357 0.407277 0.121 Uiso 1 1 calc R U . . .
C19 C -0.1748(4) 0.4032(4) 0.4256(3) 0.102(5) Uani 1 1 d DG U . . .
H19 H -0.143281 0.372945 0.423957 0.122 Uiso 1 1 calc R U . . .
C20 C -0.1525(3) 0.4580(4) 0.4379(2) 0.082(4) Uani 1 1 d DG U . . .
N2 N 0.2614(9) 0.0662(7) 0.3981(4) 0.135(5) Uani 1 1 d D U . . .
C21 C 0.2268(7) 0.2152(7) 0.5045(4) 0.073(3) Uani 1 1 d . U . . .
C22 C 0.2859(9) 0.1488(6) 0.4294(4) 0.095(4) Uani 1 1 d . U . . .
C23 C 0.2781(7) 0.1883(6) 0.4554(3) 0.079(3) Uani 1 1 d . U . . .
H23 H 0.302724 0.223965 0.458041 0.095 Uiso 1 1 calc R U . . .
C24 C 0.2340(7) 0.1743(6) 0.4769(4) 0.079(3) Uani 1 1 d . U . . .
C25 C 0.1975(8) 0.1210(6) 0.4721(4) 0.090(4) Uani 1 1 d . U . . .
H25 H 0.168548 0.111019 0.487197 0.108 Uiso 1 1 calc R U . . .
C26 C 0.2026(10) 0.0836(7) 0.4467(5) 0.113(5) Uani 1 1 d . U . . .
H26 H 0.175574 0.049317 0.443281 0.135 Uiso 1 1 calc R U . . .
C27 C 0.2471(10) 0.0962(7) 0.4260(5) 0.112(5) Uani 1 1 d . U . . .
C28 C 0.3250(9) 0.1482(7) 0.4037(4) 0.092(4) Uani 1 1 d . U . . .
C29 C 0.3722(8) 0.1871(6) 0.3936(3) 0.081(4) Uani 1 1 d . U . . .
H29 H 0.381456 0.223665 0.404608 0.097 Uiso 1 1 calc R U . . .
C30 C 0.4059(10) 0.1714(7) 0.3671(4) 0.106(5) Uani 1 1 d . U . . .
C31 C 0.3867(12) 0.1218(7) 0.3504(4) 0.128(6) Uani 1 1 d . U . . .
H31 H 0.407182 0.112565 0.331817 0.153 Uiso 1 1 calc R U . . .
C32 C 0.3379(12) 0.0821(9) 0.3584(5) 0.139(6) Uani 1 1 d . U . . .
H32 H 0.324804 0.047966 0.345481 0.167 Uiso 1 1 calc R U . . .
C33 C 0.3118(12) 0.0954(8) 0.3849(5) 0.123(5) Uani 1 1 d . U . . .
C34 C 0.4555(9) 0.2159(7) 0.3568(4) 0.094(4) Uani 1 1 d . U . . .
C35A C 0.2587(14) -0.0364(15) 0.3909(8) 0.157(6) Uani 0.478(14) 1 d G U P A 1
H35A H 0.306188 -0.032756 0.396489 0.188 Uiso 0.478(14) 1 calc R U P A 1
C36A C 0.2297(18) -0.0911(11) 0.3831(8) 0.164(6) Uani 0.478(14) 1 d G U P A 1
H36A H 0.257352 -0.124792 0.383437 0.196 Uiso 0.478(14) 1 calc R U P A 1
C37A C 0.1602(19) -0.0964(9) 0.3749(8) 0.167(7) Uani 0.478(14) 1 d G U P A 1
H37A H 0.140357 -0.133736 0.369615 0.200 Uiso 0.478(14) 1 calc R U P A 1
C38A C 0.1197(15) -0.0470(12) 0.3745(8) 0.164(7) Uani 0.478(14) 1 d G U P A 1
H38A H 0.072197 -0.050644 0.368845 0.196 Uiso 0.478(14) 1 calc R U P A 1
C39A C 0.1487(17) 0.0077(9) 0.3822(8) 0.156(6) Uani 0.478(14) 1 d G U P A 1
H39A H 0.121032 0.041392 0.381895 0.188 Uiso 0.478(14) 1 calc R U P A 1
C40A C 0.2182(18) 0.0130(10) 0.3904(8) 0.144(6) Uani 0.478(14) 1 d DG U P A 1
C35B C 0.2590(16) -0.0450(12) 0.4043(6) 0.157(6) Uani 0.522(14) 1 d G U P A 2
H35B H 0.288702 -0.043056 0.425146 0.188 Uiso 0.522(14) 1 calc R U P A 2
C36B C 0.2304(17) -0.0983(9) 0.3929(7) 0.164(6) Uani 0.522(14) 1 d G U P A 2
H36B H 0.240500 -0.132731 0.405877 0.196 Uiso 0.522(14) 1 calc R U P A 2
C37B C 0.1869(16) -0.1011(8) 0.3624(8) 0.167(7) Uani 0.522(14) 1 d G U P A 2
H37B H 0.167355 -0.137548 0.354538 0.200 Uiso 0.522(14) 1 calc R U P A 2
C38B C 0.1721(15) -0.0507(11) 0.3433(6) 0.164(7) Uani 0.522(14) 1 d G U P A 2
H38B H 0.142412 -0.052691 0.322467 0.196 Uiso 0.522(14) 1 calc R U P A 2
C39B C 0.2007(16) 0.0025(8) 0.3548(7) 0.156(6) Uani 0.522(14) 1 d G U P A 2
H39B H 0.190613 0.036984 0.341735 0.188 Uiso 0.522(14) 1 calc R U P A 2
C40B C 0.2442(15) 0.0054(8) 0.3853(7) 0.144(6) Uani 0.522(14) 1 d DG U P A 2
N3 N 0.1976(8) 0.4855(8) 0.7162(4) 0.127(4) Uani 1 1 d . U . . .
C41 C 0.2201(7) 0.3392(6) 0.6057(4) 0.071(3) Uani 1 1 d . U . . .
C42 C 0.2432(8) 0.4626(7) 0.6700(3) 0.081(3) Uani 1 1 d . U . . .
C43 C 0.2519(6) 0.4279(6) 0.6421(3) 0.074(3) Uani 1 1 d . U . . .
H43 H 0.282583 0.440040 0.628331 0.089 Uiso 1 1 calc R U . . .
C44 C 0.2147(7) 0.3754(6) 0.6348(3) 0.076(3) Uani 1 1 d . U . . .
C45 C 0.1708(7) 0.3604(7) 0.6566(4) 0.086(4) Uani 1 1 d . U . . .
H45 H 0.143794 0.326477 0.651053 0.103 Uiso 1 1 calc R U . . .
C46 C 0.1633(9) 0.3891(9) 0.6844(5) 0.117(5) Uani 1 1 d . U . . .
H46 H 0.135248 0.374503 0.698855 0.140 Uiso 1 1 calc R U . . .
C47 C 0.2000(8) 0.4436(8) 0.6911(4) 0.098(4) Uani 1 1 d . U . . .
C48 C 0.2679(8) 0.5197(7) 0.6830(3) 0.082(3) Uani 1 1 d . U . . .
C49 C 0.3140(7) 0.5578(6) 0.6732(3) 0.079(3) Uani 1 1 d . U . . .
H49 H 0.334177 0.548973 0.654452 0.095 Uiso 1 1 calc R U . . .
C50 C 0.3296(8) 0.6078(7) 0.6905(3) 0.080(3) Uani 1 1 d . U . . .
C51 C 0.3004(8) 0.6204(7) 0.7185(4) 0.089(4) Uani 1 1 d . U . . .
H51 H 0.309787 0.656367 0.730195 0.107 Uiso 1 1 calc R U . . .
C52 C 0.2565(8) 0.5786(8) 0.7290(4) 0.097(4) Uani 1 1 d . U . . .
H52 H 0.237805 0.585663 0.748396 0.116 Uiso 1 1 calc R U . . .
C53 C 0.2413(9) 0.5289(8) 0.7114(4) 0.100(4) Uani 1 1 d . U . . .
C54 C 0.3753(8) 0.6506(6) 0.6788(4) 0.078(3) Uani 1 1 d . U . . .
C55 C 0.1049(12) 0.5318(10) 0.7393(6) 0.246(10) Uani 1 1 d G U . . .
H55 H 0.109099 0.566272 0.726710 0.295 Uiso 1 1 calc R U . . .
C56 C 0.0533(11) 0.5272(12) 0.7575(7) 0.292(13) Uani 1 1 d G U . . .
H56 H 0.022234 0.558544 0.757415 0.350 Uiso 1 1 calc R U . . .
C57 C 0.0470(11) 0.4768(14) 0.7759(6) 0.301(14) Uani 1 1 d G U . . .
H57 H 0.011778 0.473696 0.788320 0.361 Uiso 1 1 calc R U . . .
C58 C 0.0924(14) 0.4310(11) 0.7760(6) 0.298(13) Uani 1 1 d G U . . .
H58 H 0.088187 0.396576 0.788520 0.358 Uiso 1 1 calc R U . . .
C59 C 0.1440(12) 0.4356(10) 0.7577(6) 0.266(11) Uani 1 1 d G U . . .
H59 H 0.175052 0.404303 0.757815 0.319 Uiso 1 1 calc R U . . .
C60 C 0.1502(10) 0.4860(11) 0.7394(5) 0.204(8) Uani 1 1 d G U . . .
N4 N 0.5275(6) 0.1057(6) 0.6757(3) 0.107(4) Uani 1 1 d D U . . .
C61 C 0.3159(6) 0.2205(6) 0.5866(3) 0.068(3) Uani 1 1 d D U . . .
C62 C 0.4899(5) 0.1764(6) 0.6357(3) 0.079(4) Uani 1 1 d D U . . .
C63 C 0.4394(5) 0.2053(6) 0.6126(3) 0.074(4) Uani 1 1 d D U . . .
H63 H 0.451006 0.236267 0.599165 0.089 Uiso 1 1 calc R U . . .
C64 C 0.3735(6) 0.1879(6) 0.6099(3) 0.078(4) Uani 1 1 d D U . . .
C65 C 0.3562(6) 0.1394(6) 0.6281(3) 0.081(4) Uani 1 1 d D U . . .
H65 H 0.310567 0.127314 0.625088 0.098 Uiso 1 1 calc R U . . .
C66 C 0.4043(6) 0.1088(7) 0.6504(4) 0.101(5) Uani 1 1 d D U . . .
H66 H 0.392933 0.075679 0.662298 0.121 Uiso 1 1 calc R U . . .
C67 C 0.4704(6) 0.1296(7) 0.6542(4) 0.101(5) Uani 1 1 d D U . . .
C68 C 0.5607(6) 0.1827(6) 0.6459(3) 0.078(3) Uani 1 1 d D U . . .
C69 C 0.6079(6) 0.2197(6) 0.6353(3) 0.075(3) Uani 1 1 d D U . . .
H69 H 0.593926 0.247739 0.618304 0.090 Uiso 1 1 calc R U . . .
C70 C 0.6754(6) 0.2152(6) 0.6499(3) 0.076(3) Uani 1 1 d D U . . .
C71 C 0.6937(7) 0.1719(6) 0.6745(3) 0.084(4) Uani 1 1 d D U . . .
H71 H 0.739843 0.167817 0.684179 0.101 Uiso 1 1 calc R U . . .
C72 C 0.6480(6) 0.1354(7) 0.6849(4) 0.094(4) Uani 1 1 d D U . . .
H72 H 0.662114 0.107263 0.701946 0.112 Uiso 1 1 calc R U . . .
C73 C 0.5819(6) 0.1399(7) 0.6706(4) 0.095(4) Uani 1 1 d D U . . .
C74 C 0.7264(7) 0.2524(6) 0.6373(4) 0.078(3) Uani 1 1 d D U . . .
C75 C 0.5041(7) 0.0032(6) 0.6888(3) 0.145(6) Uani 1 1 d DG U . . .
H75 H 0.494478 -0.006542 0.665771 0.174 Uiso 1 1 calc R U . . .
C76 C 0.5006(8) -0.0396(5) 0.7126(4) 0.171(8) Uani 1 1 d DG U . . .
H76 H 0.488571 -0.078667 0.705927 0.205 Uiso 1 1 calc R U . . .
C77 C 0.5147(8) -0.0254(6) 0.7463(4) 0.188(9) Uani 1 1 d DG U . . .
H77 H 0.512351 -0.054654 0.762573 0.225 Uiso 1 1 calc R U . . .
C78 C 0.5324(8) 0.0317(7) 0.7561(3) 0.167(8) Uani 1 1 d DG U . . .
H78 H 0.542037 0.041484 0.779065 0.200 Uiso 1 1 calc R U . . .
C79 C 0.5359(7) 0.0746(5) 0.7322(3) 0.142(7) Uani 1 1 d DG U . . .
H79 H 0.547945 0.113610 0.738910 0.170 Uiso 1 1 calc R U . . .
C80 C 0.5218(6) 0.0603(5) 0.6986(3) 0.117(5) Uani 1 1 d DG U . . .
N5 N 0.2417(6) 0.4724(6) 0.2289(3) 0.096(3) Uani 1 1 d D U . . .
C81 C 0.1984(7) 0.6143(6) 0.3362(3) 0.072(3) Uani 1 1 d . U . . .
C82 C 0.2643(6) 0.4973(6) 0.2830(3) 0.067(3) Uani 1 1 d . U . . .
C83 C 0.2574(6) 0.5319(6) 0.3105(3) 0.066(3) Uani 1 1 d . U . . .
H83 H 0.285607 0.525005 0.331374 0.079 Uiso 1 1 calc R U . . .
C84 C 0.2100(7) 0.5759(6) 0.3075(3) 0.070(3) Uani 1 1 d . U . . .
C85 C 0.1668(7) 0.5856(6) 0.2759(3) 0.074(3) Uani 1 1 d . U . . .
H85 H 0.133701 0.615570 0.273696 0.089 Uiso 1 1 calc R U . . .
C86 C 0.1734(7) 0.5513(7) 0.2486(4) 0.083(4) Uani 1 1 d . U . . .
H86 H 0.143972 0.556804 0.227930 0.099 Uiso 1 1 calc R U . . .
C87 C 0.2241(7) 0.5084(7) 0.2519(3) 0.076(3) Uani 1 1 d . U . . .
C88 C 0.3095(7) 0.4511(6) 0.2763(3) 0.068(3) Uani 1 1 d . U . . .
C89 C 0.3609(7) 0.4198(5) 0.2971(3) 0.069(3) Uani 1 1 d . U . . .
H89 H 0.373453 0.429718 0.320032 0.082 Uiso 1 1 calc R U . . .
C90 C 0.3936(8) 0.3731(6) 0.2831(3) 0.079(3) Uani 1 1 d . U . . .
C91 C 0.3741(8) 0.3599(7) 0.2485(4) 0.092(4) Uani 1 1 d . U . . .
H91 H 0.395446 0.328656 0.239049 0.111 Uiso 1 1 calc R U . . .
C92 C 0.3236(8) 0.3928(8) 0.2284(4) 0.105(5) Uani 1 1 d . U . . .
H92 H 0.311562 0.384126 0.205349 0.125 Uiso 1 1 calc R U . . .
C93 C 0.2920(8) 0.4367(7) 0.2418(4) 0.091(4) Uani 1 1 d . U . . .
C94 C 0.4484(8) 0.3387(6) 0.3037(4) 0.080(4) Uani 1 1 d . U . . .
C95A C 0.1524(12) 0.4683(13) 0.1784(5) 0.135(6) Uani 0.565(15) 1 d G U P B 1
H95A H 0.121162 0.461134 0.192784 0.162 Uiso 0.565(15) 1 calc R U P B 1
C96A C 0.1304(11) 0.4717(13) 0.1442(5) 0.146(6) Uani 0.565(15) 1 d G U P B 1
H96A H 0.084021 0.466921 0.135167 0.175 Uiso 0.565(15) 1 calc R U P B 1
C97A C 0.1761(13) 0.4822(13) 0.1232(3) 0.145(7) Uani 0.565(15) 1 d G U P B 1
H97A H 0.161068 0.484578 0.099824 0.175 Uiso 0.565(15) 1 calc R U P B 1
C98A C 0.2440(12) 0.4893(12) 0.1364(4) 0.139(6) Uani 0.565(15) 1 d G U P B 1
H98A H 0.275256 0.496449 0.122098 0.167 Uiso 0.565(15) 1 calc R U P B 1
C99A C 0.2660(10) 0.4858(13) 0.1707(5) 0.129(6) Uani 0.565(15) 1 d G U P B 1
H99A H 0.312397 0.490662 0.179716 0.154 Uiso 0.565(15) 1 calc R U P B 1
C10A C 0.2203(13) 0.4754(14) 0.1917(3) 0.123(5) Uani 0.565(15) 1 d DG U P B 1
C95B C 0.1224(15) 0.4565(18) 0.1939(6) 0.135(6) Uani 0.435(15) 1 d G U P B 2
H95B H 0.102896 0.453539 0.213341 0.162 Uiso 0.435(15) 1 calc R U P B 2
C96B C 0.0831(13) 0.4476(16) 0.1627(7) 0.146(6) Uani 0.435(15) 1 d G U P B 2
H96B H 0.036706 0.438538 0.160793 0.175 Uiso 0.435(15) 1 calc R U P B 2
C97B C 0.1117(16) 0.4519(17) 0.1342(5) 0.145(7) Uani 0.435(15) 1 d G U P B 2
H97B H 0.084792 0.445860 0.112897 0.175 Uiso 0.435(15) 1 calc R U P B 2
C98B C 0.1795(17) 0.4652(17) 0.1370(5) 0.139(6) Uani 0.435(15) 1 d G U P B 2
H98B H 0.199067 0.468182 0.117549 0.167 Uiso 0.435(15) 1 calc R U P B 2
C99B C 0.2189(13) 0.4741(17) 0.1682(7) 0.129(6) Uani 0.435(15) 1 d G U P B 2
H99B H 0.265258 0.483183 0.170096 0.154 Uiso 0.435(15) 1 calc R U P B 2
C10B C 0.1903(14) 0.4698(19) 0.1967(5) 0.123(5) Uani 0.435(15) 1 d DG U P B 2
N6A N 0.1861(11) 0.9107(7) 0.5370(4) 0.109(5) Uani 0.640(8) 1 d D U P C 1
C1A1 C 0.1787(10) 0.7497(7) 0.4297(4) 0.061(5) Uani 0.640(8) 1 d D U P C 1
C1A2 C 0.2276(11) 0.8302(8) 0.5131(4) 0.079(5) Uani 0.640(8) 1 d D U P C 1
C1A3 C 0.2251(13) 0.7872(9) 0.4878(4) 0.075(6) Uani 0.640(8) 1 d D U P C 1
H1A3 H 0.249350 0.751537 0.492021 0.090 Uiso 0.640(8) 1 calc R U P C 1
C1A4 C 0.1862(13) 0.7984(9) 0.4566(5) 0.072(5) Uani 0.640(8) 1 d D U P C 1
C1A5 C 0.1455(12) 0.8487(8) 0.4508(5) 0.080(6) Uani 0.640(8) 1 d D U P C 1
H1A5 H 0.118568 0.854827 0.429471 0.096 Uiso 0.640(8) 1 calc R U P C 1
C1A6 C 0.1444(12) 0.8896(9) 0.4759(4) 0.088(6) Uani 0.640(8) 1 d D U P C 1
H1A6 H 0.116594 0.923414 0.472268 0.106 Uiso 0.640(8) 1 calc R U P C 1
C1A7 C 0.1856(13) 0.8793(8) 0.5068(4) 0.090(5) Uani 0.640(8) 1 d D U P C 1
C1A8 C 0.2573(11) 0.8316(8) 0.5471(4) 0.083(5) Uani 0.640(8) 1 d D U P C 1
C1A9 C 0.3044(12) 0.7956(9) 0.5673(4) 0.088(6) Uani 0.640(8) 1 d D U P C 1
H1A9 H 0.320519 0.760653 0.558812 0.106 Uiso 0.640(8) 1 calc R U P C 1
C1B0 C 0.3267(13) 0.8128(10) 0.6002(4) 0.098(6) Uani 0.640(8) 1 d D U P C 1
C1B1 C 0.2983(14) 0.8620(9) 0.6127(5) 0.103(6) Uani 0.640(8) 1 d D U P C 1
H1B1 H 0.306836 0.868640 0.636081 0.123 Uiso 0.640(8) 1 calc R U P C 1
C1B2 C 0.2587(15) 0.9008(9) 0.5925(4) 0.107(6) Uani 0.640(8) 1 d D U P C 1
H1B2 H 0.247397 0.938012 0.600328 0.128 Uiso 0.640(8) 1 calc R U P C 1
C1B3 C 0.2362(14) 0.8832(9) 0.5604(4) 0.098(5) Uani 0.640(8) 1 d D U P C 1
C1B4 C 0.3781(17) 0.7774(12) 0.6223(4) 0.101(6) Uani 0.640(8) 1 d D U P C 1
C1B5 C 0.2010(7) 1.0170(7) 0.5515(4) 0.111(5) Uani 0.640(8) 1 d DG U P C 1
H1B5 H 0.248310 1.013788 0.558554 0.134 Uiso 0.640(8) 1 calc R U P C 1
C1B6 C 0.1694(9) 1.0707(6) 0.5532(4) 0.116(5) Uani 0.640(8) 1 d DG U P C 1
H1B6 H 0.195041 1.104275 0.561336 0.139 Uiso 0.640(8) 1 calc R U P C 1
C1B7 C 0.1002(9) 1.0754(6) 0.5429(5) 0.117(6) Uani 0.640(8) 1 d DG U P C 1
H1B7 H 0.078609 1.112168 0.544021 0.141 Uiso 0.640(8) 1 calc R U P C 1
C1B8 C 0.0627(7) 1.0264(8) 0.5310(5) 0.119(5) Uani 0.640(8) 1 d DG U P C 1
H1B8 H 0.015445 1.029574 0.523923 0.143 Uiso 0.640(8) 1 calc R U P C 1
C1B9 C 0.0944(8) 0.9726(6) 0.5293(5) 0.110(5) Uani 0.640(8) 1 d DG U P C 1
H1B9 H 0.068713 0.939087 0.521140 0.132 Uiso 0.640(8) 1 calc R U P C 1
C1C0 C 0.1635(8) 0.9679(5) 0.5396(4) 0.101(5) Uani 0.640(8) 1 d DG U P C 1
N6B N 0.1430(17) 0.8869(12) 0.5393(6) 0.109(5) Uani 0.360(8) 1 d D U P C 2
C1D1 C 0.1931(16) 0.7588(12) 0.4261(5) 0.061(5) Uani 0.360(8) 1 d D U P C 2
C1D2 C 0.2010(19) 0.8165(16) 0.5146(6) 0.079(5) Uani 0.360(8) 1 d D U P C 2
C1D3 C 0.207(3) 0.7772(19) 0.4884(6) 0.075(6) Uani 0.360(8) 1 d D U P C 2
H1D3 H 0.236191 0.744154 0.492392 0.090 Uiso 0.360(8) 1 calc R U P C 2
C1D4 C 0.170(2) 0.7879(19) 0.4566(6) 0.072(5) Uani 0.360(8) 1 d D U P C 2
C1D5 C 0.1212(19) 0.8321(17) 0.4517(7) 0.080(6) Uani 0.360(8) 1 d D U P C 2
H1D5 H 0.093082 0.835526 0.430457 0.096 Uiso 0.360(8) 1 calc R U P C 2
C1D6 C 0.112(2) 0.8711(15) 0.4769(6) 0.088(6) Uani 0.360(8) 1 d D U P C 2
H1D6 H 0.083129 0.903929 0.472841 0.106 Uiso 0.360(8) 1 calc R U P C 2
C1D7 C 0.149(2) 0.8586(15) 0.5088(6) 0.090(5) Uani 0.360(8) 1 d D U P C 2
C1D8 C 0.2267(19) 0.8161(16) 0.5493(6) 0.083(5) Uani 0.360(8) 1 d D U P C 2
C1D9 C 0.278(2) 0.7843(18) 0.5693(7) 0.088(6) Uani 0.360(8) 1 d D U P C 2
H1D9 H 0.298157 0.752026 0.560056 0.106 Uiso 0.360(8) 1 calc R U P C 2
C1E0 C 0.300(2) 0.7992(19) 0.6026(7) 0.098(6) Uani 0.360(8) 1 d D U P C 2
C1E1 C 0.261(2) 0.8411(18) 0.6154(7) 0.103(6) Uani 0.360(8) 1 d D U P C 2
H1E1 H 0.268162 0.846794 0.638850 0.123 Uiso 0.360(8) 1 calc R U P C 2
C1E2 C 0.211(2) 0.8744(18) 0.5962(6) 0.107(6) Uani 0.360(8) 1 d D U P C 2
H1E2 H 0.191127 0.906283 0.605635 0.128 Uiso 0.360(8) 1 calc R U P C 2
C1E3 C 0.192(2) 0.8605(17) 0.5633(6) 0.098(5) Uani 0.360(8) 1 d D U P C 2
C1E4 C 0.360(2) 0.770(2) 0.6234(8) 0.101(6) Uani 0.360(8) 1 d D U P C 2
C1E5 C 0.1347(15) 0.9951(12) 0.5280(7) 0.111(5) Uani 0.360(8) 1 d DG U P C 2
H1E5 H 0.172489 0.995545 0.517184 0.134 Uiso 0.360(8) 1 calc R U P C 2
C1E6 C 0.1002(18) 1.0468(9) 0.5316(8) 0.116(5) Uani 0.360(8) 1 d DG U P C 2
H1E6 H 0.114521 1.082543 0.523246 0.139 Uiso 0.360(8) 1 calc R U P C 2
C1E7 C 0.0449(17) 1.0461(10) 0.5475(8) 0.117(6) Uani 0.360(8) 1 d DG U P C 2
H1E7 H 0.021382 1.081387 0.549989 0.141 Uiso 0.360(8) 1 calc R U P C 2
C1E8 C 0.0240(14) 0.9937(13) 0.5598(8) 0.119(5) Uani 0.360(8) 1 d DG U P C 2
H1E8 H -0.013791 0.993233 0.570671 0.143 Uiso 0.360(8) 1 calc R U P C 2
C1E9 C 0.0585(14) 0.9420(10) 0.5562(7) 0.110(5) Uani 0.360(8) 1 d DG U P C 2
H1E9 H 0.044176 0.906235 0.564609 0.132 Uiso 0.360(8) 1 calc R U P C 2
C1F0 C 0.1138(14) 0.9427(9) 0.5403(7) 0.101(5) Uani 0.360(8) 1 d DG U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O1 Cu1 O13 169.4(4) . . ?
O1 Cu1 O9 88.6(4) . . ?
O13 Cu1 O9 89.0(3) . . ?
O1 Cu1 O5 90.9(3) . . ?
O13 Cu1 O5 89.6(4) . . ?
O9 Cu1 O5 169.1(4) . . ?
O1 Cu1 O25 97.5(4) . . ?
O13 Cu1 O25 93.1(4) . . ?
O9 Cu1 O25 99.9(5) . . ?
O5 Cu1 O25 91.0(5) . . ?
O1 Cu1 Cu2 84.5(3) . . ?
O13 Cu1 Cu2 85.1(3) . . ?
O9 Cu1 Cu2 86.9(3) . . ?
O5 Cu1 Cu2 82.2(3) . . ?
O25 Cu1 Cu2 173.0(4) . . ?
O14 Cu2 O2 170.2(4) . . ?
O14 Cu2 O6 88.9(4) . . ?
O2 Cu2 O6 90.6(4) . . ?
O14 Cu2 O10 90.1(4) . . ?
O2 Cu2 O10 88.5(4) . . ?
O6 Cu2 O10 169.1(4) . . ?
O14 Cu2 O26 92.8(4) . . ?
O2 Cu2 O26 96.9(4) . . ?
O6 Cu2 O26 101.3(4) . . ?
O10 Cu2 O26 89.6(4) . . ?
O14 Cu2 Cu1 84.5(3) . . ?
O2 Cu2 Cu1 85.7(3) . . ?
O6 Cu2 Cu1 86.8(3) . . ?
O10 Cu2 Cu1 82.2(3) . . ?
O26 Cu2 Cu1 171.4(3) . . ?
O17 Cu3 O21 172.4(3) . . ?
O17 Cu3 O3 90.5(4) . . ?
O21 Cu3 O3 90.0(4) . . ?
O17 Cu3 O15 88.1(4) . 3_666 ?
O21 Cu3 O15 90.0(4) . 3_666 ?
O3 Cu3 O15 169.4(3) . 3_666 ?
O17 Cu3 O27 96.5(3) . . ?
O21 Cu3 O27 91.1(3) . . ?
O3 Cu3 O27 92.5(3) . . ?
O15 Cu3 O27 98.1(3) 3_666 . ?
O17 Cu3 Cu4 87.5(2) . . ?
O21 Cu3 Cu4 85.0(2) . . ?
O3 Cu3 Cu4 83.8(2) . . ?
O15 Cu3 Cu4 85.6(2) 3_666 . ?
O27 Cu3 Cu4 174.6(3) . . ?
O16 Cu4 O22 88.5(4) 3_666 . ?
O16 Cu4 O4 171.6(4) 3_666 . ?
O22 Cu4 O4 90.1(4) . . ?
O16 Cu4 O18 88.3(4) 3_666 . ?
O22 Cu4 O18 167.7(3) . . ?
O4 Cu4 O18 91.5(4) . . ?
O16 Cu4 O28 90.9(4) 3_666 . ?
O22 Cu4 O28 99.1(4) . . ?
O4 Cu4 O28 97.5(3) . . ?
O18 Cu4 O28 92.8(4) . . ?
O16 Cu4 Cu3 85.0(3) 3_666 . ?
O22 Cu4 Cu3 85.3(2) . . ?
O4 Cu4 Cu3 86.7(2) . . ?
O18 Cu4 Cu3 82.6(2) . . ?
O28 Cu4 Cu3 173.9(3) . . ?
O11 Cu5 O23 90.0(4) 3_666 3_666 ?
O11 Cu5 O19 88.8(4) 3_666 . ?
O23 Cu5 O19 171.9(4) 3_666 . ?
O11 Cu5 O7 166.8(4) 3_666 . ?
O23 Cu5 O7 89.8(4) 3_666 . ?
O19 Cu5 O7 89.5(4) . . ?
O11 Cu5 O29 95.2(4) 3_666 . ?
O23 Cu5 O29 93.6(4) 3_666 . ?
O19 Cu5 O29 94.5(4) . . ?
O7 Cu5 O29 98.0(4) . . ?
O11 Cu5 Cu6 83.8(3) 3_666 3_666 ?
O23 Cu5 Cu6 86.7(3) 3_666 3_666 ?
O19 Cu5 Cu6 85.2(3) . 3_666 ?
O7 Cu5 Cu6 83.0(3) . 3_666 ?
O29 Cu5 Cu6 179.0(3) . 3_666 ?
O12 Cu6 O8 170.4(4) . 3_666 ?
O12 Cu6 O20 88.2(4) . 3_666 ?
O8 Cu6 O20 90.9(5) 3_666 3_666 ?
O12 Cu6 O24 89.9(4) . . ?
O8 Cu6 O24 88.8(5) 3_666 . ?
O20 Cu6 O24 166.8(4) 3_666 . ?
O12 Cu6 O30 93.7(4) . . ?
O8 Cu6 O30 95.8(4) 3_666 . ?
O20 Cu6 O30 100.1(4) 3_666 . ?
O24 Cu6 O30 93.1(4) . . ?
O12 Cu6 Cu5 85.1(3) . 3_666 ?
O8 Cu6 Cu5 85.3(3) 3_666 3_666 ?
O20 Cu6 Cu5 83.9(3) 3_666 3_666 ?
O24 Cu6 Cu5 83.0(3) . 3_666 ?
O30 Cu6 Cu5 175.9(3) . 3_666 ?
C1 O1 Cu1 120.4(8) . . ?
C1 O2 Cu2 118.9(8) . . ?
C14 O3 Cu3 123.0(8) . . ?
C14 O4 Cu4 118.6(7) . . ?
C21 O5 Cu1 123.8(10) . . ?
C21 O6 Cu2 118.5(9) . . ?
C34 O7 Cu5 121.1(10) . . ?
C34 O8 Cu6 117.7(10) . 3_666 ?
C41 O9 Cu1 117.3(8) . . ?
C41 O10 Cu2 124.6(10) . . ?
C54 O11 Cu5 123.7(9) . 3_666 ?
C54 O12 Cu6 122.1(10) . . ?
C61 O13 Cu1 117.8(7) . . ?
C61 O14 Cu2 120.8(8) . . ?
C74 O15 Cu3 117.8(8) . 3_666 ?
C74 O16 Cu4 120.9(9) . 3_666 ?
C81 O17 Cu3 116.3(8) . . ?
C81 O18 Cu4 122.3(9) . . ?
C94 O19 Cu5 119.3(9) . . ?
C94 O20 Cu6 121.8(9) . 3_666 ?
C1A1 O21 Cu3 121.6(8) . . ?
C1D1 O21 Cu3 118.8(11) . . ?
C1D1 O22 Cu4 118.7(10) . . ?
C1A1 O22 Cu4 119.5(8) . . ?
C1B4 O23 Cu5 116.5(10) . 3_666 ?
C1B4 O24 Cu6 119.3(10) . . ?
C1E4 O24 Cu6 124.6(12) . . ?
C20 N1 C13 125.7(9) . . ?
C20 N1 C7 128.6(9) . . ?
C13 N1 C7 104.8(9) . . ?
O1 C1 O2 130.4(11) . . ?
O1 C1 C4 117.8(10) . . ?
O2 C1 C4 111.6(10) . . ?
C7 C2 C8 107.7(9) . . ?
C7 C2 C3 118.7(10) . . ?
C8 C2 C3 133.6(11) . . ?
C4 C3 C2 117.4(10) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C5 C4 C3 122.6(10) . . ?
C5 C4 C1 120.9(10) . . ?
C3 C4 C1 116.5(10) . . ?
C4 C5 C6 120.9(11) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 116.0(11) . . ?
C7 C6 H6 122.0 . . ?
C5 C6 H6 122.0 . . ?
C2 C7 C6 124.5(10) . . ?
C2 C7 N1 110.1(10) . . ?
C6 C7 N1 125.5(10) . . ?
C9 C8 C13 119.8(10) . . ?
C9 C8 C2 133.1(11) . . ?
C13 C8 C2 106.8(10) . . ?
C10 C9 C8 119.6(11) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.7(11) . . ?
C9 C10 C14 118.6(10) . . ?
C11 C10 C14 121.7(10) . . ?
C10 C11 C12 121.3(11) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.6(11) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C8 120.9(11) . . ?
C12 C13 N1 128.6(10) . . ?
C8 C13 N1 110.5(10) . . ?
O3 C14 O4 127.5(11) . . ?
O3 C14 C10 117.7(11) . . ?
O4 C14 C10 114.7(11) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 H15 120.0 . . ?
C20 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 N1 119.3(8) . . ?
C15 C20 N1 120.7(8) . . ?
C27 N2 C33 110.5(15) . . ?
C27 N2 C40A 111.7(19) . . ?
C33 N2 C40A 137.8(19) . . ?
C27 N2 C40B 131.8(18) . . ?
C33 N2 C40B 116.2(18) . . ?
O5 C21 O6 128.5(15) . . ?
O5 C21 C24 117.6(13) . . ?
O6 C21 C24 113.8(13) . . ?
C28 C22 C23 135.0(14) . . ?
C28 C22 C27 106.8(15) . . ?
C23 C22 C27 118.2(16) . . ?
C24 C23 C22 119.6(13) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.0(15) . . ?
C23 C24 C21 119.5(12) . . ?
C25 C24 C21 121.5(14) . . ?
C26 C25 C24 122.2(16) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 119.2(16) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 N2 130.7(16) . . ?
C26 C27 C22 121.7(17) . . ?
N2 C27 C22 107.4(16) . . ?
C29 C28 C22 134.5(15) . . ?
C29 C28 C33 116.3(16) . . ?
C22 C28 C33 109.2(15) . . ?
C28 C29 C30 120.2(14) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 117.6(16) . . ?
C31 C30 C34 124.1(15) . . ?
C29 C30 C34 117.8(13) . . ?
C30 C31 C32 124.8(17) . . ?
C30 C31 H31 117.6 . . ?
C32 C31 H31 117.6 . . ?
C33 C32 C31 116.0(17) . . ?
C33 C32 H32 122.0 . . ?
C31 C32 H32 122.0 . . ?
C32 C33 N2 129.0(18) . . ?
C32 C33 C28 124.8(19) . . ?
N2 C33 C28 105.8(17) . . ?
O7 C34 O8 132.9(16) . . ?
O7 C34 C30 116.9(14) . . ?
O8 C34 C30 110.1(14) . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C40A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A N2 130(2) . . ?
C35A C40A N2 110(2) . . ?
C36B C35B C40B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C40B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C35B 120.0 . . ?
C39B C40B N2 115(2) . . ?
C35B C40B N2 123.7(19) . . ?
C53 N3 C47 106.4(14) . . ?
C53 N3 C60 127.1(17) . . ?
C47 N3 C60 126.0(16) . . ?
O10 C41 O9 128.8(15) . . ?
O10 C41 C44 116.1(14) . . ?
O9 C41 C44 115.0(13) . . ?
C47 C42 C43 120.1(14) . . ?
C47 C42 C48 105.3(14) . . ?
C43 C42 C48 134.6(14) . . ?
C44 C43 C42 120.0(14) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 116.3(14) . . ?
C45 C44 C41 121.5(13) . . ?
C43 C44 C41 122.2(14) . . ?
C46 C45 C44 126.6(16) . . ?
C46 C45 H45 116.7 . . ?
C44 C45 H45 116.7 . . ?
C45 C46 C47 116.6(16) . . ?
C45 C46 H46 121.7 . . ?
C47 C46 H46 121.7 . . ?
C42 C47 N3 110.1(15) . . ?
C42 C47 C46 120.2(16) . . ?
N3 C47 C46 129.7(16) . . ?
C53 C48 C49 122.2(15) . . ?
C53 C48 C42 106.3(14) . . ?
C49 C48 C42 131.2(14) . . ?
C50 C49 C48 119.0(15) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 120.4(16) . . ?
C49 C50 C54 119.2(14) . . ?
C51 C50 C54 120.3(14) . . ?
C50 C51 C52 118.9(15) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 120.0(16) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 N3 128.7(17) . . ?
C52 C53 C48 119.3(17) . . ?
N3 C53 C48 111.7(16) . . ?
O11 C54 O12 125.2(15) . . ?
O11 C54 C50 116.6(13) . . ?
O12 C54 C50 118.0(14) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 H55 120.0 . . ?
C60 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 N3 118.4(17) . . ?
C55 C60 N3 120.8(17) . . ?
C73 N4 C80 132.0(11) . . ?
C73 N4 C67 105.6(10) . . ?
C80 N4 C67 122.1(10) . . ?
O14 C61 O13 131.4(11) . . ?
O14 C61 C64 115.5(11) . . ?
O13 C61 C64 113.1(10) . . ?
C67 C62 C63 118.1(10) . . ?
C67 C62 C68 106.6(10) . . ?
C63 C62 C68 135.4(11) . . ?
C64 C63 C62 119.3(11) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 120.8(10) . . ?
C63 C64 C61 121.4(10) . . ?
C65 C64 C61 117.8(10) . . ?
C66 C65 C64 121.7(11) . . ?
C66 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C65 C66 C67 116.4(11) . . ?
C65 C66 H66 121.8 . . ?
C67 C66 H66 121.8 . . ?
C66 C67 C62 123.6(11) . . ?
C66 C67 N4 126.2(11) . . ?
C62 C67 N4 110.2(10) . . ?
C69 C68 C73 119.9(11) . . ?
C69 C68 C62 132.6(10) . . ?
C73 C68 C62 107.4(10) . . ?
C70 C69 C68 119.7(11) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C71 117.8(11) . . ?
C69 C70 C74 119.8(11) . . ?
C71 C70 C74 122.2(11) . . ?
C72 C71 C70 122.9(12) . . ?
C72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C73 C72 C71 119.0(12) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C72 C73 N4 129.2(11) . . ?
C72 C73 C68 120.5(12) . . ?
N4 C73 C68 110.2(10) . . ?
O16 C74 O15 130.5(13) . . ?
O16 C74 C70 115.5(12) . . ?
O15 C74 C70 113.8(11) . . ?
C76 C75 C80 120.0 . . ?
C76 C75 H75 120.0 . . ?
C80 C75 H75 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C75 120.0 . . ?
C79 C80 N4 117.1(10) . . ?
C75 C80 N4 122.9(10) . . ?
C93 N5 C87 112.0(12) . . ?
C93 N5 C10A 119.1(16) . . ?
C87 N5 C10A 128.0(16) . . ?
C93 N5 C10B 132.1(19) . . ?
C87 N5 C10B 113.8(17) . . ?
O18 C81 O17 131.1(13) . . ?
O18 C81 C84 116.6(12) . . ?
O17 C81 C84 112.1(11) . . ?
C83 C82 C87 120.0(12) . . ?
C83 C82 C88 135.9(12) . . ?
C87 C82 C88 103.9(11) . . ?
C84 C83 C82 120.5(12) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C85 119.4(12) . . ?
C83 C84 C81 123.6(11) . . ?
C85 C84 C81 116.9(11) . . ?
C86 C85 C84 120.2(12) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C87 119.3(13) . . ?
C85 C86 H86 120.3 . . ?
C87 C86 H86 120.3 . . ?
N5 C87 C82 109.9(13) . . ?
N5 C87 C86 129.7(13) . . ?
C82 C87 C86 120.3(13) . . ?
C89 C88 C93 120.2(12) . . ?
C89 C88 C82 132.2(12) . . ?
C93 C88 C82 107.5(12) . . ?
C88 C89 C90 118.6(12) . . ?
C88 C89 H89 120.7 . . ?
C90 C89 H89 120.7 . . ?
C91 C90 C89 119.3(13) . . ?
C91 C90 C94 119.5(12) . . ?
C89 C90 C94 121.2(12) . . ?
C92 C91 C90 120.4(13) . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C93 C92 C91 120.3(14) . . ?
C93 C92 H92 119.9 . . ?
C91 C92 H92 119.9 . . ?
N5 C93 C92 132.2(15) . . ?
N5 C93 C88 106.6(13) . . ?
C92 C93 C88 121.2(15) . . ?
O20 C94 O19 129.7(14) . . ?
O20 C94 C90 116.9(12) . . ?
O19 C94 C90 113.3(12) . . ?
C96A C95A C10A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C10A C95A H95A 120.0 . . ?
C95A C96A C97A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
C97A C96A H96A 120.0 . . ?
C98A C97A C96A 120.0 . . ?
C98A C97A H97A 120.0 . . ?
C96A C97A H97A 120.0 . . ?
C97A C98A C99A 120.0 . . ?
C97A C98A H98A 120.0 . . ?
C99A C98A H98A 120.0 . . ?
C10A C99A C98A 120.0 . . ?
C10A C99A H99A 120.0 . . ?
C98A C99A H99A 120.0 . . ?
C99A C10A C95A 120.0 . . ?
C99A C10A N5 121.8(16) . . ?
C95A C10A N5 118.2(16) . . ?
C96B C95B C10B 120.0 . . ?
C96B C95B H95B 120.0 . . ?
C10B C95B H95B 120.0 . . ?
C95B C96B C97B 120.0 . . ?
C95B C96B H96B 120.0 . . ?
C97B C96B H96B 120.0 . . ?
C98B C97B C96B 120.0 . . ?
C98B C97B H97B 120.0 . . ?
C96B C97B H97B 120.0 . . ?
C97B C98B C99B 120.0 . . ?
C97B C98B H98B 120.0 . . ?
C99B C98B H98B 120.0 . . ?
C10B C99B C98B 120.0 . . ?
C10B C99B H99B 120.0 . . ?
C98B C99B H99B 120.0 . . ?
C99B C10B C95B 120.0 . . ?
C99B C10B N5 113.4(19) . . ?
C95B C10B N5 126(2) . . ?
C1C0 N6A C1B3 124.9(13) . . ?
C1C0 N6A C1A7 125.8(14) . . ?
C1B3 N6A C1A7 104.8(12) . . ?
O21 C1A1 O22 126.4(14) . . ?
O21 C1A1 C1A4 113.4(12) . . ?
O22 C1A1 C1A4 115.1(12) . . ?
C1A7 C1A2 C1A8 107.3(12) . . ?
C1A7 C1A2 C1A3 118.7(13) . . ?
C1A8 C1A2 C1A3 133.2(13) . . ?
C1A4 C1A3 C1A2 118.6(14) . . ?
C1A4 C1A3 H1A3 120.7 . . ?
C1A2 C1A3 H1A3 120.7 . . ?
C1A3 C1A4 C1A5 121.3(13) . . ?
C1A3 C1A4 C1A1 118.9(13) . . ?
C1A5 C1A4 C1A1 119.1(13) . . ?
C1A6 C1A5 C1A4 120.6(15) . . ?
C1A6 C1A5 H1A5 119.7 . . ?
C1A4 C1A5 H1A5 119.7 . . ?
C1A5 C1A6 C1A7 117.8(14) . . ?
C1A5 C1A6 H1A6 121.1 . . ?
C1A7 C1A6 H1A6 121.1 . . ?
C1A2 C1A7 C1A6 122.7(13) . . ?
C1A2 C1A7 N6A 109.6(12) . . ?
C1A6 C1A7 N6A 127.3(14) . . ?
C1B3 C1A8 C1A9 119.1(13) . . ?
C1B3 C1A8 C1A2 107.2(12) . . ?
C1A9 C1A8 C1A2 133.5(13) . . ?
C1B0 C1A9 C1A8 118.0(14) . . ?
C1B0 C1A9 H1A9 121.0 . . ?
C1A8 C1A9 H1A9 121.0 . . ?
C1A9 C1B0 C1B1 119.6(14) . . ?
C1A9 C1B0 C1B4 120.2(13) . . ?
C1B1 C1B0 C1B4 120.1(14) . . ?
C1B2 C1B1 C1B0 122.2(15) . . ?
C1B2 C1B1 H1B1 118.9 . . ?
C1B0 C1B1 H1B1 118.9 . . ?
C1B3 C1B2 C1B1 116.6(15) . . ?
C1B3 C1B2 H1B2 121.7 . . ?
C1B1 C1B2 H1B2 121.7 . . ?
C1B2 C1B3 C1A8 123.2(13) . . ?
C1B2 C1B3 N6A 126.4(14) . . ?
C1A8 C1B3 N6A 110.2(12) . . ?
O23 C1B4 O24 129.6(19) . . ?
O23 C1B4 C1B0 113.3(13) . . ?
O24 C1B4 C1B0 113.7(13) . . ?
C1B6 C1B5 C1C0 120.0 . . ?
C1B6 C1B5 H1B5 120.0 . . ?
C1C0 C1B5 H1B5 120.0 . . ?
C1B5 C1B6 C1B7 120.0 . . ?
C1B5 C1B6 H1B6 120.0 . . ?
C1B7 C1B6 H1B6 120.0 . . ?
C1B8 C1B7 C1B6 120.0 . . ?
C1B8 C1B7 H1B7 120.0 . . ?
C1B6 C1B7 H1B7 120.0 . . ?
C1B7 C1B8 C1B9 120.0 . . ?
C1B7 C1B8 H1B8 120.0 . . ?
C1B9 C1B8 H1B8 120.0 . . ?
C1C0 C1B9 C1B8 120.0 . . ?
C1C0 C1B9 H1B9 120.0 . . ?
C1B8 C1B9 H1B9 120.0 . . ?
C1B9 C1C0 C1B5 120.0 . . ?
C1B9 C1C0 N6A 112.0(13) . . ?
C1B5 C1C0 N6A 127.9(13) . . ?
C1E3 N6B C1F0 128(2) . . ?
C1E3 N6B C1D7 104.5(14) . . ?
C1F0 N6B C1D7 122.6(18) . . ?
O21 C1D1 O22 126(2) . . ?
O21 C1D1 C1D4 109(2) . . ?
O22 C1D1 C1D4 108(2) . . ?
C1D7 C1D2 C1D8 107.5(14) . . ?
C1D7 C1D2 C1D3 117.9(17) . . ?
C1D8 C1D2 C1D3 133.0(18) . . ?
C1D4 C1D3 C1D2 119.0(18) . . ?
C1D4 C1D3 H1D3 120.5 . . ?
C1D2 C1D3 H1D3 120.5 . . ?
C1D3 C1D4 C1D5 120.3(17) . . ?
C1D3 C1D4 C1D1 119.1(18) . . ?
C1D5 C1D4 C1D1 119.6(18) . . ?
C1D6 C1D5 C1D4 122.1(19) . . ?
C1D6 C1D5 H1D5 118.9 . . ?
C1D4 C1D5 H1D5 118.9 . . ?
C1D5 C1D6 C1D7 115.8(18) . . ?
C1D5 C1D6 H1D6 122.1 . . ?
C1D7 C1D6 H1D6 122.1 . . ?
C1D2 C1D7 C1D6 123.3(16) . . ?
C1D2 C1D7 N6B 109.9(14) . . ?
C1D6 C1D7 N6B 126.8(16) . . ?
C1D9 C1D8 C1E3 120.2(16) . . ?
C1D9 C1D8 C1D2 133.3(17) . . ?
C1E3 C1D8 C1D2 106.5(14) . . ?
C1E0 C1D9 C1D8 121.0(18) . . ?
C1E0 C1D9 H1D9 119.5 . . ?
C1D8 C1D9 H1D9 119.5 . . ?
C1D9 C1E0 C1E1 115.1(17) . . ?
C1D9 C1E0 C1E4 121.6(17) . . ?
C1E1 C1E0 C1E4 123.2(18) . . ?
C1E2 C1E1 C1E0 124.3(19) . . ?
C1E2 C1E1 H1E1 117.8 . . ?
C1E0 C1E1 H1E1 117.8 . . ?
C1E3 C1E2 C1E1 118.6(19) . . ?
C1E3 C1E2 H1E2 120.7 . . ?
C1E1 C1E2 H1E2 120.7 . . ?
C1E2 C1E3 N6B 128.8(17) . . ?
C1E2 C1E3 C1D8 119.7(16) . . ?
N6B C1E3 C1D8 111.4(14) . . ?
O23 C1E4 O24 121.4(18) . . ?
O23 C1E4 C1E0 118.4(16) . . ?
O24 C1E4 C1E0 119.1(17) . . ?
C1E6 C1E5 C1F0 120.0 . . ?
C1E6 C1E5 H1E5 120.0 . . ?
C1F0 C1E5 H1E5 120.0 . . ?
C1E5 C1E6 C1E7 120.0 . . ?
C1E5 C1E6 H1E6 120.0 . . ?
C1E7 C1E6 H1E6 120.0 . . ?
C1E6 C1E7 C1E8 120.0 . . ?
C1E6 C1E7 H1E7 120.0 . . ?
C1E8 C1E7 H1E7 120.0 . . ?
C1E9 C1E8 C1E7 120.0 . . ?
C1E9 C1E8 H1E8 120.0 . . ?
C1E7 C1E8 H1E8 120.0 . . ?
C1E8 C1E9 C1F0 120.0 . . ?
C1E8 C1E9 H1E9 120.0 . . ?
C1F0 C1E9 H1E9 120.0 . . ?
C1E9 C1F0 C1E5 120.0 . . ?
C1E9 C1F0 N6B 112.4(17) . . ?
C1E5 C1F0 N6B 127.6(17) . . ?
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 O1 1.965(9) . ?
Cu1 O13 1.976(9) . ?
Cu1 O9 1.982(9) . ?
Cu1 O5 1.993(9) . ?
Cu1 O25 2.160(10) . ?
Cu1 Cu2 2.621(3) . ?
Cu2 O14 1.932(9) . ?
Cu2 O2 1.950(9) . ?
Cu2 O6 1.971(11) . ?
Cu2 O10 1.995(10) . ?
Cu2 O26 2.180(9) . ?
Cu3 O17 1.939(9) . ?
Cu3 O21 1.962(9) . ?
Cu3 O3 1.969(9) . ?
Cu3 O15 1.989(9) 3_666 ?
Cu3 O27 2.169(8) . ?
Cu3 Cu4 2.601(2) . ?
Cu4 O16 1.958(10) 3_666 ?
Cu4 O22 1.968(9) . ?
Cu4 O4 1.976(9) . ?
Cu4 O18 1.978(9) . ?
Cu4 O28 2.168(9) . ?
Cu5 O11 1.960(10) 3_666 ?
Cu5 O23 1.966(9) 3_666 ?
Cu5 O19 1.975(10) . ?
Cu5 O7 1.982(11) . ?
Cu5 O29 2.154(9) . ?
Cu5 Cu6 2.632(3) 3_666 ?
Cu6 O12 1.960(10) . ?
Cu6 O8 1.972(11) 3_666 ?
Cu6 O20 1.982(10) 3_666 ?
Cu6 O24 1.993(11) . ?
Cu6 O30 2.155(9) . ?
O1 C1 1.233(14) . ?
O2 C1 1.283(14) . ?
O3 C14 1.248(13) . ?
O4 C14 1.292(14) . ?
O5 C21 1.224(15) . ?
O6 C21 1.267(16) . ?
O7 C34 1.186(17) . ?
O8 C34 1.244(16) . ?
O9 C41 1.302(16) . ?
O10 C41 1.187(15) . ?
O11 C54 1.267(16) . ?
O12 C54 1.272(16) . ?
O13 C61 1.250(14) . ?
O14 C61 1.241(14) . ?
O15 C74 1.278(15) . ?
O16 C74 1.234(14) . ?
O17 C81 1.300(14) . ?
O18 C81 1.188(14) . ?
O19 C94 1.273(15) . ?
O20 C94 1.219(15) . ?
O21 C1A1 1.254(12) . ?
O21 C1D1 1.267(15) . ?
O22 C1D1 1.290(15) . ?
O22 C1A1 1.293(12) . ?
O23 C1B4 1.253(13) . ?
O23 C1E4 1.302(15) . ?
O24 C1B4 1.262(13) . ?
O24 C1E4 1.306(15) . ?
N1 C20 1.393(10) . ?
N1 C13 1.408(13) . ?
N1 C7 1.415(13) . ?
C1 C4 1.545(14) . ?
C2 C7 1.392(14) . ?
C2 C8 1.408(13) . ?
C2 C3 1.426(13) . ?
C3 C4 1.400(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(13) . ?
C5 C6 1.405(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(14) . ?
C6 H6 0.9500 . ?
C8 C9 1.387(14) . ?
C8 C13 1.399(13) . ?
C9 C10 1.381(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(13) . ?
C10 C14 1.515(14) . ?
C11 C12 1.394(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(14) . ?
C12 H12 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
N2 C27 1.40(2) . ?
N2 C33 1.40(2) . ?
N2 C40A 1.50(2) . ?
N2 C40B 1.50(2) . ?
C21 C24 1.49(2) . ?
C22 C28 1.42(2) . ?
C22 C23 1.42(2) . ?
C22 C27 1.43(2) . ?
C23 C24 1.40(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(19) . ?
C25 C26 1.36(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.37(2) . ?
C26 H26 0.9500 . ?
C28 C29 1.42(2) . ?
C28 C33 1.43(2) . ?
C29 C30 1.42(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.34(2) . ?
C30 C34 1.54(2) . ?
C31 C32 1.42(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.32(2) . ?
C32 H32 0.9500 . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C35B C36B 1.3900 . ?
C35B C40B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
N3 C53 1.36(2) . ?
N3 C47 1.41(2) . ?
N3 C60 1.462(19) . ?
C41 C44 1.47(2) . ?
C42 C47 1.40(2) . ?
C42 C43 1.423(19) . ?
C42 C48 1.46(2) . ?
C43 C44 1.418(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.406(19) . ?
C45 C46 1.34(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.45(2) . ?
C46 H46 0.9500 . ?
C48 C53 1.38(2) . ?
C48 C49 1.384(19) . ?
C49 C50 1.349(19) . ?
C49 H49 0.9500 . ?
C50 C51 1.41(2) . ?
C50 C54 1.48(2) . ?
C51 C52 1.42(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.35(2) . ?
C52 H52 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
N4 C73 1.394(14) . ?
N4 C80 1.413(11) . ?
N4 C67 1.428(14) . ?
C61 C64 1.555(14) . ?
C62 C67 1.403(14) . ?
C62 C63 1.422(13) . ?
C62 C68 1.424(14) . ?
C63 C64 1.374(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.410(14) . ?
C65 C66 1.393(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.398(15) . ?
C66 H66 0.9500 . ?
C68 C69 1.399(14) . ?
C68 C73 1.413(14) . ?
C69 C70 1.391(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.410(14) . ?
C70 C74 1.496(15) . ?
C71 C72 1.368(15) . ?
C71 H71 0.9500 . ?
C72 C73 1.363(14) . ?
C72 H72 0.9500 . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
N5 C93 1.336(18) . ?
N5 C87 1.341(17) . ?
N5 C10A 1.505(17) . ?
N5 C10B 1.524(19) . ?
C81 C84 1.514(18) . ?
C82 C83 1.397(17) . ?
C82 C87 1.403(18) . ?
C82 C88 1.453(18) . ?
C83 C84 1.378(17) . ?
C83 H83 0.9500 . ?
C84 C85 1.439(18) . ?
C85 C86 1.385(18) . ?
C85 H85 0.9500 . ?
C86 C87 1.408(19) . ?
C86 H86 0.9500 . ?
C88 C89 1.412(18) . ?
C88 C93 1.425(19) . ?
C89 C90 1.427(18) . ?
C89 H89 0.9500 . ?
C90 C91 1.427(19) . ?
C90 C94 1.49(2) . ?
C91 C92 1.41(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.36(2) . ?
C92 H92 0.9500 . ?
C95A C96A 1.3900 . ?
C95A C10A 1.3900 . ?
C95A H95A 0.9500 . ?
C96A C97A 1.3900 . ?
C96A H96A 0.9500 . ?
C97A C98A 1.3900 . ?
C97A H97A 0.9500 . ?
C98A C99A 1.3900 . ?
C98A H98A 0.9500 . ?
C99A C10A 1.3900 . ?
C99A H99A 0.9500 . ?
C95B C96B 1.3900 . ?
C95B C10B 1.3900 . ?
C95B H95B 0.9500 . ?
C96B C97B 1.3900 . ?
C96B H96B 0.9500 . ?
C97B C98B 1.3900 . ?
C97B H97B 0.9500 . ?
C98B C99B 1.3900 . ?
C98B H98B 0.9500 . ?
C99B C10B 1.3900 . ?
C99B H99B 0.9500 . ?
N6A C1C0 1.392(13) . ?
N6A C1B3 1.408(16) . ?
N6A C1A7 1.424(15) . ?
C1A1 C1A4 1.550(16) . ?
C1A2 C1A7 1.401(16) . ?
C1A2 C1A8 1.412(16) . ?
C1A2 C1A3 1.417(15) . ?
C1A3 C1A4 1.395(15) . ?
C1A3 H1A3 0.9500 . ?
C1A4 C1A5 1.407(16) . ?
C1A5 C1A6 1.389(16) . ?
C1A5 H1A5 0.9500 . ?
C1A6 C1A7 1.401(16) . ?
C1A6 H1A6 0.9500 . ?
C1A8 C1B3 1.395(16) . ?
C1A8 C1A9 1.407(16) . ?
C1A9 C1B0 1.392(16) . ?
C1A9 H1A9 0.9500 . ?
C1B0 C1B1 1.398(16) . ?
C1B0 C1B4 1.486(17) . ?
C1B1 C1B2 1.367(17) . ?
C1B1 H1B1 0.9500 . ?
C1B2 C1B3 1.366(17) . ?
C1B2 H1B2 0.9500 . ?
C1B5 C1B6 1.3900 . ?
C1B5 C1C0 1.3900 . ?
C1B5 H1B5 0.9500 . ?
C1B6 C1B7 1.3900 . ?
C1B6 H1B6 0.9500 . ?
C1B7 C1B8 1.3900 . ?
C1B7 H1B7 0.9500 . ?
C1B8 C1B9 1.3900 . ?
C1B8 H1B8 0.9500 . ?
C1B9 C1C0 1.3900 . ?
C1B9 H1B9 0.9500 . ?
N6B C1E3 1.404(17) . ?
N6B C1F0 1.407(15) . ?
N6B C1D7 1.428(17) . ?
C1D1 C1D4 1.552(18) . ?
C1D2 C1D7 1.407(18) . ?
C1D2 C1D8 1.417(17) . ?
C1D2 C1D3 1.419(17) . ?
C1D3 C1D4 1.395(17) . ?
C1D3 H1D3 0.9500 . ?
C1D4 C1D5 1.405(17) . ?
C1D5 C1D6 1.397(18) . ?
C1D5 H1D5 0.9500 . ?
C1D6 C1D7 1.408(18) . ?
C1D6 H1D6 0.9500 . ?
C1D8 C1D9 1.405(17) . ?
C1D8 C1E3 1.405(17) . ?
C1D9 C1E0 1.393(17) . ?
C1D9 H1D9 0.9500 . ?
C1E0 C1E1 1.406(18) . ?
C1E0 C1E4 1.504(18) . ?
C1E1 C1E2 1.378(18) . ?
C1E1 H1E1 0.9500 . ?
C1E2 C1E3 1.365(18) . ?
C1E2 H1E2 0.9500 . ?
C1E5 C1E6 1.3900 . ?
C1E5 C1F0 1.3900 . ?
C1E5 H1E5 0.9500 . ?
C1E6 C1E7 1.3900 . ?
C1E6 H1E6 0.9500 . ?
C1E7 C1E8 1.3900 . ?
C1E7 H1E7 0.9500 . ?
C1E8 C1E9 1.3900 . ?
C1E8 H1E8 0.9500 . ?
C1E9 C1F0 1.3900 . ?
C1E9 H1E9 0.9500 . ?
