#------------------------------------------------------------------------------
#$Date: 2019-11-26 04:45:42 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/27/4132717.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_4132717
loop_
_publ_author_name
'Rowland, Casey A.'
'Lorzing, Gregory R.'
'Gosselin, Eric J.'
'Trump, Benjamin A.'
'Yap, Glenn P. A.'
'Brown, Craig M.'
'Bloch, Eric D.'
_publ_section_title
;
 Methane Storage in Paddlewheel-Based Porous Coordination Cages.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11153
_journal_page_last               11157
_journal_paper_doi               10.1021/jacs.8b05780
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C204 H176 Cu12 N24 O66'
_chemical_formula_weight         4782.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 99.000(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.345(2)
_cell_length_b                   27.435(3)
_cell_length_c                   23.959(2)
_cell_measurement_reflns_used    1403
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      15.06
_cell_measurement_theta_min      2.21
_cell_volume                     15156(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            155884
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.054
_diffrn_reflns_theta_min         1.354
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_description       Block
_exptl_crystal_F_000             4888
_exptl_crystal_size_max          0.602
_exptl_crystal_size_mid          0.585
_exptl_crystal_size_min          0.582
_refine_diff_density_max         1.992
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1388
_refine_ls_number_reflns         29696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0624
_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)+(0.1166P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18412
_reflns_number_total             29696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05780_si_002.cif
_cod_data_source_block           eric100
_cod_original_cell_volume        15156(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4132717
_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. 
;
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.626
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.78155(2) 0.57369(2) 0.46250(2) 0.02735(14) Uani 1 1 d . .
Cu2 Cu 0.88843(2) 0.59564(2) 0.45212(2) 0.02786(14) Uani 1 1 d . .
Cu3 Cu 0.55211(2) 0.25565(2) 0.44889(2) 0.02581(13) Uani 1 1 d . .
Cu4 Cu 0.57988(2) 0.16550(2) 0.42916(2) 0.02587(13) Uani 1 1 d . .
Cu5 Cu 0.58527(2) 0.46347(2) 0.78736(2) 0.02998(14) Uani 1 1 d . .
Cu6 Cu 0.62103(2) 0.45152(2) 0.89480(2) 0.02827(14) Uani 1 1 d . .
O1 O 0.80447(13) 0.50701(11) 0.44858(14) 0.0394(8) Uani 1 1 d . .
O2 O 0.89661(13) 0.52524(12) 0.43859(14) 0.0415(8) Uani 1 1 d . .
O3 O 0.62958(14) 0.27549(11) 0.43513(14) 0.0398(8) Uani 1 1 d . .
O4 O 0.65123(14) 0.19855(11) 0.41418(14) 0.0403(8) Uani 1 1 d . .
O5 O 0.76756(13) 0.58432(13) 0.38113(13) 0.0437(9) Uani 1 1 d . .
O6 O 0.85961(13) 0.60236(13) 0.37139(13) 0.0410(8) Uani 1 1 d . .
O7 O 0.48938(13) 0.55877(12) 0.19429(12) 0.0394(8) Uani 1 1 d . .
O8 O 0.45682(13) 0.57440(12) 0.10276(12) 0.0399(8) Uani 1 1 d . .
O9 O 0.80876(13) 0.56481(12) 0.54325(13) 0.0377(8) Uani 1 1 d . .
O10 O 0.90016(13) 0.58478(12) 0.53421(12) 0.0381(8) Uani 1 1 d . .
O11 O 0.66572(13) 0.48418(12) 0.78554(13) 0.0386(8) Uani 1 1 d . .
O12 O 0.69441(13) 0.47831(12) 0.87921(13) 0.0402(8) Uani 1 1 d . .
O13 O 0.58375(14) 0.24197(11) 0.52818(12) 0.0360(7) Uani 1 1 d . .
O14 O 0.60850(14) 0.16499(11) 0.51042(12) 0.0359(8) Uani 1 1 d . .
O15 O 0.60957(14) 0.39617(12) 0.78189(13) 0.0413(8) Uani 1 1 d . .
O16 O 0.64605(14) 0.38718(12) 0.87349(12) 0.0391(8) Uani 1 1 d . .
O17 O 0.52789(14) 0.25399(11) 0.36628(12) 0.0359(7) Uani 1 1 d . .
O18 O 0.54944(14) 0.17626(11) 0.35022(12) 0.0353(7) Uani 1 1 d . .
O19 O 0.43477(14) 0.47038(11) 0.19151(12) 0.0389(8) Uani 1 1 d . .
O20 O 0.41070(15) 0.48286(12) 0.09789(13) 0.0420(8) Uani 1 1 d . .
O21 O 0.47902(13) 0.22591(11) 0.46000(13) 0.0357(7) Uani 1 1 d . .
O22 O 0.50153(13) 0.14860(10) 0.44408(13) 0.0344(7) Uani 1 1 d . .
O23 O 0.22534(13) 0.35609(11) 0.52496(14) 0.0397(8) Uani 1 1 d . .
O24 O 0.13399(13) 0.33698(11) 0.53529(14) 0.0383(8) Uani 1 1 d . .
O25 O 0.97725(12) 0.61408(11) 0.44876(13) 0.0352(7) Uani 1 1 d . .
O26 O 0.61492(14) 0.09292(11) 0.42167(13) 0.0345(7) Uani 1 1 d . .
O27 O 0.65084(12) 0.44291(11) 0.98542(11) 0.0279(7) Uani 1 1 d . .
O28 O 0.72398(16) 0.65311(15) 0.00937(15) 0.0585(10) Uani 1 1 d . .
O29 O 0.4845(2) 0.23849(16) -0.00928(16) 0.0733(13) Uani 1 1 d . .
O30 O 0.8596(3) 0.1281(3) 0.7743(3) 0.163(3) Uani 1 1 d . .
O31 O 0.69090(16) 0.55539(16) 0.46414(18) 0.0717(12) Uani 1 1 d . .
H31A H 0.663834 0.555619 0.430121 0.086 Uiso 1 1 calc R U
H31B H 0.678485 0.547201 0.498874 0.086 Uiso 1 1 calc R U
O32 O 0.52818(19) 0.32967(13) 0.46500(18) 0.0693(12) Uani 1 1 d . .
H32B H 0.490785 0.336537 0.473972 0.083 Uiso 1 1 calc R U
H32A H 0.555038 0.355411 0.463127 0.083 Uiso 1 1 calc R U
O33 O 0.55368(17) 0.47234(14) 0.69809(14) 0.0620(11) Uani 1 1 d . .
H33A H 0.555911 0.445965 0.672819 0.074 Uiso 1 1 calc R U
H33B H 0.537584 0.502598 0.684171 0.074 Uiso 1 1 calc R U
N1 N 0.87010(18) 0.30680(16) 0.3525(2) 0.0553(13) Uani 1 1 d . .
H1 H 0.895848 0.291965 0.335266 0.066 Uiso 1 1 calc R U
N2 N 0.72553(16) 0.61040(15) 0.11893(16) 0.0412(10) Uani 1 1 d . .
H2 H 0.742477 0.615442 0.089111 0.049 Uiso 1 1 calc R U
N3 N 0.92655(17) 0.54326(16) 0.79614(16) 0.0451(11) Uani 1 1 d . .
H3A H 0.959641 0.546287 0.819146 0.054 Uiso 1 1 calc R U
N4 N 0.70028(19) 0.18197(15) 0.77262(16) 0.0458(11) Uani 1 1 d . .
H4A H 0.718038 0.158164 0.793047 0.055 Uiso 1 1 calc R U
N5 N 0.49667(19) 0.26411(15) 0.10307(16) 0.0454(11) Uani 1 1 d . .
H5 H 0.500361 0.247440 0.072457 0.055 Uiso 1 1 calc R U
N6 N 0.24139(17) 0.13155(14) 0.48897(16) 0.0398(10) Uani 1 1 d . .
H6A H 0.222057 0.103940 0.487801 0.048 Uiso 1 1 calc R U
N7 N 1.06789(18) 0.59227(15) 0.43800(18) 0.0455(11) Uani 1 1 d . .
N8 N 0.69070(18) 0.04074(14) 0.45037(18) 0.0449(11) Uani 1 1 d . .
N9 N 0.6242(2) 0.45089(17) 1.07182(18) 0.0547(12) Uani 1 1 d . .
N10 N 0.7103(2) 0.7300(2) -0.0279(2) 0.0673(14) Uani 1 1 d . .
N11 N 0.5268(2) 0.23168(19) -0.0870(2) 0.0669(14) Uani 1 1 d . .
N12 N 0.8256(3) 0.1409(2) 0.6825(3) 0.0852(18) Uani 1 1 d . .
C1 C 0.8536(2) 0.49617(17) 0.43706(19) 0.0364(11) Uani 1 1 d . .
C2 C 0.8742(2) 0.35412(18) 0.3731(2) 0.0441(13) Uani 1 1 d . .
C3 C 0.9178(2) 0.3879(2) 0.3720(3) 0.0566(16) Uani 1 1 d . .
H3 H 0.951756 0.379657 0.356679 0.068 Uiso 1 1 calc R U
C4 C 0.9113(2) 0.43336(19) 0.3932(2) 0.0504(14) Uani 1 1 d . .
H4 H 0.940726 0.457106 0.392163 0.061 Uiso 1 1 calc R U
C5 C 0.86183(19) 0.44549(17) 0.4167(2) 0.0382(12) Uani 1 1 d . .
C6 C 0.81812(19) 0.41088(17) 0.41862(19) 0.0339(11) Uani 1 1 d . .
H6 H 0.784488 0.419127 0.434351 0.041 Uiso 1 1 calc R U
C7 C 0.8243(2) 0.36458(17) 0.3974(2) 0.0362(11) Uani 1 1 d . .
C8 C 0.8184(2) 0.28682(19) 0.3637(2) 0.0502(14) Uani 1 1 d . .
C9 C 0.7975(3) 0.2404(2) 0.3502(3) 0.0670(19) Uani 1 1 d . .
H9 H 0.817643 0.217834 0.330200 0.080 Uiso 1 1 calc R U
C10 C 0.7451(2) 0.2288(2) 0.3677(3) 0.0607(17) Uani 1 1 d . .
H10 H 0.729063 0.197423 0.359030 0.073 Uiso 1 1 calc R U
C11 C 0.7148(2) 0.26131(17) 0.3976(2) 0.0394(12) Uani 1 1 d . .
C12 C 0.73703(19) 0.30816(17) 0.40835(19) 0.0351(11) Uani 1 1 d . .
H12 H 0.716286 0.331217 0.427014 0.042 Uiso 1 1 calc R U
C13 C 0.7885(2) 0.32097(17) 0.3921(2) 0.0369(11) Uani 1 1 d . .
C14 C 0.66124(19) 0.24389(17) 0.4169(2) 0.0344(11) Uani 1 1 d . .
C15 C 0.8069(2) 0.59499(17) 0.35220(19) 0.0331(11) Uani 1 1 d . .
C16 C 0.7538(2) 0.60771(16) 0.17392(18) 0.0328(10) Uani 1 1 d . .
C17 C 0.8123(2) 0.61392(17) 0.19612(19) 0.0367(11) Uani 1 1 d . .
H17 H 0.840219 0.620608 0.172235 0.044 Uiso 1 1 calc R U
C18 C 0.8282(2) 0.61006(17) 0.25360(19) 0.0366(11) Uani 1 1 d . .
H18 H 0.867600 0.615094 0.269542 0.044 Uiso 1 1 calc R U
C19 C 0.78790(19) 0.59890(17) 0.28960(19) 0.0333(11) Uani 1 1 d . .
C20 C 0.72934(19) 0.59259(17) 0.26695(18) 0.0326(10) Uani 1 1 d . .
H20 H 0.701490 0.585512 0.290785 0.039 Uiso 1 1 calc R U
C21 C 0.71299(19) 0.59686(16) 0.20939(18) 0.0315(10) Uani 1 1 d . .
C22 C 0.6679(2) 0.60414(17) 0.11769(19) 0.0362(11) Uani 1 1 d . .
C23 C 0.6228(2) 0.6056(2) 0.07216(19) 0.0447(13) Uani 1 1 d . .
H23 H 0.629798 0.612147 0.034902 0.054 Uiso 1 1 calc R U
C24 C 0.5672(2) 0.59700(19) 0.08337(19) 0.0407(12) Uani 1 1 d . .
H24 H 0.535590 0.598915 0.053194 0.049 Uiso 1 1 calc R U
C25 C 0.5560(2) 0.58576(17) 0.13688(18) 0.0339(11) Uani 1 1 d . .
C26 C 0.60058(19) 0.58466(16) 0.18215(18) 0.0312(10) Uani 1 1 d . .
H26 H 0.592942 0.577489 0.219077 0.037 Uiso 1 1 calc R U
C27 C 0.65688(19) 0.59423(17) 0.17280(17) 0.0317(10) Uani 1 1 d . .
C28 C 0.4968(2) 0.57260(17) 0.14513(18) 0.0334(11) Uani 1 1 d . .
C29 C 0.86161(19) 0.57179(16) 0.56248(19) 0.0320(10) Uani 1 1 d . .
C30 C 0.9182(2) 0.55204(18) 0.7392(2) 0.0379(11) Uani 1 1 d . .
C31 C 0.9585(2) 0.5664(2) 0.7042(2) 0.0451(13) Uani 1 1 d . .
H31 H 0.998201 0.571690 0.719107 0.054 Uiso 1 1 calc R U
C32 C 0.9381(2) 0.57236(18) 0.6478(2) 0.0389(12) Uani 1 1 d . .
H32 H 0.964447 0.582415 0.623497 0.047 Uiso 1 1 calc R U
C33 C 0.88010(18) 0.56423(16) 0.62443(19) 0.0316(10) Uani 1 1 d . .
C34 C 0.84081(19) 0.54955(16) 0.65866(18) 0.0318(10) Uani 1 1 d . .
H34 H 0.801341 0.544302 0.642991 0.038 Uiso 1 1 calc R U
C35 C 0.8594(2) 0.54246(16) 0.71626(19) 0.0323(10) Uani 1 1 d . .
C36 C 0.8749(2) 0.52896(17) 0.81146(19) 0.0370(11) Uani 1 1 d . .
C37 C 0.8630(2) 0.5184(2) 0.8653(2) 0.0457(13) Uani 1 1 d . .
H37 H 0.892143 0.520139 0.897690 0.055 Uiso 1 1 calc R U
C38 C 0.8069(2) 0.50523(19) 0.8692(2) 0.0426(12) Uani 1 1 d . .
H38 H 0.797466 0.497806 0.905386 0.051 Uiso 1 1 calc R U
C39 C 0.7627(2) 0.50229(17) 0.82163(18) 0.0331(11) Uani 1 1 d . .
C40 C 0.77576(19) 0.51314(16) 0.76910(18) 0.0299(10) Uani 1 1 d . .
H40 H 0.746423 0.511578 0.736837 0.036 Uiso 1 1 calc R U
C41 C 0.83200(19) 0.52641(16) 0.76320(18) 0.0301(10) Uani 1 1 d . .
C42 C 0.7033(2) 0.48688(17) 0.82898(19) 0.0351(11) Uani 1 1 d . .
C43 C 0.60541(19) 0.20103(17) 0.54342(18) 0.0318(10) Uani 1 1 d . .
C44 C 0.6791(2) 0.17990(17) 0.71590(19) 0.0388(12) Uani 1 1 d . .
C45 C 0.6798(2) 0.14204(18) 0.6781(2) 0.0458(13) Uani 1 1 d . .
H45 H 0.696760 0.111594 0.690120 0.055 Uiso 1 1 calc R U
C46 C 0.6553(2) 0.14919(17) 0.6222(2) 0.0400(12) Uani 1 1 d . .
H46 H 0.655405 0.123369 0.595856 0.048 Uiso 1 1 calc R U
C47 C 0.6302(2) 0.19394(16) 0.60417(18) 0.0346(11) Uani 1 1 d . .
C48 C 0.6289(2) 0.23225(17) 0.64147(19) 0.0366(11) Uani 1 1 d . .
H48 H 0.611945 0.262595 0.628918 0.044 Uiso 1 1 calc R U
C49 C 0.6529(2) 0.22530(17) 0.69775(19) 0.0381(11) Uani 1 1 d . .
C50 C 0.6890(2) 0.22769(18) 0.79213(19) 0.0411(12) Uani 1 1 d . .
C51 C 0.7024(2) 0.2473(2) 0.8468(2) 0.0493(14) Uani 1 1 d . .
H51 H 0.723086 0.228582 0.876747 0.059 Uiso 1 1 calc R U
C52 C 0.6851(2) 0.29400(18) 0.85593(19) 0.0417(12) Uani 1 1 d . .
H52 H 0.693547 0.307599 0.892768 0.050 Uiso 1 1 calc R U
C53 C 0.6549(2) 0.32221(17) 0.81148(19) 0.0357(11) Uani 1 1 d . .
C54 C 0.6418(2) 0.30289(17) 0.75783(18) 0.0369(11) Uani 1 1 d . .
H54 H 0.620779 0.321660 0.728146 0.044 Uiso 1 1 calc R U
C55 C 0.6594(2) 0.25602(17) 0.74747(19) 0.0390(12) Uani 1 1 d . .
C56 C 0.6357(2) 0.37234(17) 0.82361(18) 0.0341(11) Uani 1 1 d . .
C57 C 0.53332(19) 0.21899(17) 0.33433(19) 0.0318(10) Uani 1 1 d . .
C58 C 0.5053(2) 0.24608(17) 0.15676(18) 0.0373(11) Uani 1 1 d . .
C59 C 0.5221(2) 0.19921(18) 0.1764(2) 0.0440(13) Uani 1 1 d . .
H59 H 0.528544 0.174023 0.150843 0.053 Uiso 1 1 calc R U
C60 C 0.5290(2) 0.19092(16) 0.2333(2) 0.0396(12) Uani 1 1 d . .
H60 H 0.539239 0.159183 0.247311 0.048 Uiso 1 1 calc R U
C61 C 0.5211(2) 0.22859(16) 0.27216(18) 0.0337(11) Uani 1 1 d . .
C62 C 0.50334(19) 0.27470(16) 0.25213(19) 0.0329(10) Uani 1 1 d . .
H62 H 0.496351 0.299683 0.277687 0.040 Uiso 1 1 calc R U
C63 C 0.4960(2) 0.28368(17) 0.19510(18) 0.0353(11) Uani 1 1 d . .
C64 C 0.4813(2) 0.31273(18) 0.10429(19) 0.0398(12) Uani 1 1 d . .
C65 C 0.4670(2) 0.34549(18) 0.06068(19) 0.0441(13) Uani 1 1 d . .
H65 H 0.467971 0.336134 0.022660 0.053 Uiso 1 1 calc R U
C66 C 0.4516(2) 0.39137(18) 0.07330(19) 0.0425(12) Uani 1 1 d . .
H66 H 0.441668 0.414009 0.043349 0.051 Uiso 1 1 calc R U
C67 C 0.4498(2) 0.40682(17) 0.12927(18) 0.0354(11) Uani 1 1 d . .
C68 C 0.4645(2) 0.37390(16) 0.17286(18) 0.0338(11) Uani 1 1 d . .
H68 H 0.463820 0.383573 0.210813 0.041 Uiso 1 1 calc R U
C69 C 0.4803(2) 0.32696(17) 0.16113(18) 0.0346(11) Uani 1 1 d . .
C70 C 0.4306(2) 0.45713(17) 0.14032(19) 0.0352(11) Uani 1 1 d . .
C71 C 0.46736(18) 0.18152(15) 0.45457(18) 0.0272(10) Uani 1 1 d . .
C72 C 0.29833(19) 0.13625(16) 0.4795(2) 0.0341(11) Uani 1 1 d . .
C73 C 0.3365(2) 0.10218(18) 0.4650(2) 0.0484(14) Uani 1 1 d . .
H73 H 0.325369 0.068957 0.460160 0.058 Uiso 1 1 calc R U
C74 C 0.3914(2) 0.11691(18) 0.4576(2) 0.0420(12) Uani 1 1 d . .
H74 H 0.418107 0.093571 0.447623 0.050 Uiso 1 1 calc R U
C75 C 0.40806(19) 0.16546(16) 0.46452(18) 0.0324(10) Uani 1 1 d . .
C76 C 0.36971(18) 0.20044(16) 0.47868(18) 0.0307(10) Uani 1 1 d . .
H76 H 0.381181 0.233639 0.482787 0.037 Uiso 1 1 calc R U
C77 C 0.31466(19) 0.18640(16) 0.48675(18) 0.0326(10) Uani 1 1 d . .
C78 C 0.2196(2) 0.17658(17) 0.50053(19) 0.0337(11) Uani 1 1 d . .
C79 C 0.1650(2) 0.18949(18) 0.5100(2) 0.0399(12) Uani 1 1 d . .
H79 H 0.135477 0.165707 0.510554 0.048 Uiso 1 1 calc R U
C80 C 0.1548(2) 0.23719(18) 0.5185(2) 0.0409(12) Uani 1 1 d . .
H80 H 0.117332 0.246598 0.525400 0.049 Uiso 1 1 calc R U
C81 C 0.19752(19) 0.27389(17) 0.51769(18) 0.0327(10) Uani 1 1 d . .
C82 C 0.25223(19) 0.26035(16) 0.50805(18) 0.0330(11) Uani 1 1 d . .
H82 H 0.281546 0.284215 0.507106 0.040 Uiso 1 1 calc R U
C83 C 0.26371(19) 0.21171(16) 0.49983(18) 0.0308(10) Uani 1 1 d . .
C84 C 0.18443(19) 0.32639(17) 0.52658(18) 0.0340(11) Uani 1 1 d . .
C85 C 1.0131(2) 0.58280(19) 0.4421(2) 0.0422(12) Uani 1 1 d . .
H85 H 1.000784 0.549750 0.439855 0.051 Uiso 1 1 calc R U
C86 C 1.1081(3) 0.5536(3) 0.4273(3) 0.079(2) Uani 1 1 d . .
H86A H 1.092215 0.521904 0.435802 0.119 Uiso 1 1 calc R U
H86B H 1.145579 0.558641 0.451314 0.119 Uiso 1 1 calc R U
H86C H 1.113254 0.554521 0.387467 0.119 Uiso 1 1 calc R U
C87 C 1.0908(2) 0.6405(2) 0.4438(3) 0.0581(16) Uani 1 1 d . .
H87A H 1.099798 0.651748 0.407360 0.087 Uiso 1 1 calc R U
H87B H 1.126241 0.640637 0.471823 0.087 Uiso 1 1 calc R U
H87C H 1.062099 0.662361 0.456364 0.087 Uiso 1 1 calc R U
C88 C 0.6608(2) 0.08107(18) 0.4539(2) 0.0416(12) Uani 1 1 d . .
H88 H 0.675043 0.103180 0.483276 0.050 Uiso 1 1 calc R U
C89 C 0.7455(2) 0.0317(2) 0.4853(2) 0.0607(16) Uani 1 1 d . .
H89A H 0.775778 0.028689 0.461476 0.091 Uiso 1 1 calc R U
H89B H 0.743184 0.001415 0.506531 0.091 Uiso 1 1 calc R U
H89C H 0.754781 0.058849 0.511760 0.091 Uiso 1 1 calc R U
C90 C 0.6717(3) 0.0061(2) 0.4058(3) 0.078(2) Uani 1 1 d . .
H90A H 0.636243 0.018073 0.382520 0.118 Uiso 1 1 calc R U
H90B H 0.663876 -0.025388 0.422476 0.118 Uiso 1 1 calc R U
H90C H 0.702106 0.002036 0.382241 0.118 Uiso 1 1 calc R U
C91 C 0.6170(3) 0.45180(19) 1.0179(2) 0.0509(14) Uani 1 1 d . .
H91 H 0.579196 0.460874 1.000299 0.061 Uiso 1 1 calc R U
C92 C 0.5841(3) 0.4591(3) 1.1080(3) 0.094(3) Uani 1 1 d . .
H92A H 0.545045 0.466619 1.092969 0.113 Uiso 1 1 calc R U
H92B H 0.595837 0.457171 1.147724 0.113 Uiso 1 1 calc R U
C93 C 0.6829(3) 0.4359(3) 1.1028(3) 0.095(3) Uani 1 1 d . .
H93A H 0.708373 0.427504 1.075341 0.143 Uiso 1 1 calc R U
H93B H 0.678525 0.407472 1.126561 0.143 Uiso 1 1 calc R U
H93C H 0.699939 0.462884 1.126538 0.143 Uiso 1 1 calc R U
C94 C 0.7407(3) 0.6898(3) -0.0128(2) 0.0668(18) Uani 1 1 d . .
H94 H 0.779606 0.689323 -0.019997 0.080 Uiso 1 1 calc R U
C95 C 0.7372(3) 0.7714(3) -0.0540(3) 0.089(2) Uani 1 1 d . .
H95A H 0.778672 0.764955 -0.052965 0.133 Uiso 1 1 calc R U
H95B H 0.732234 0.801337 -0.033048 0.133 Uiso 1 1 calc R U
H95C H 0.718542 0.775182 -0.093367 0.133 Uiso 1 1 calc R U
C96 C 0.6535(3) 0.7357(3) -0.0157(4) 0.099(3) Uani 1 1 d . .
H96A H 0.636480 0.710591 0.003543 0.119 Uiso 1 1 calc R U
H96B H 0.632350 0.764585 -0.026723 0.119 Uiso 1 1 calc R U
C97 C 0.5114(2) 0.2154(2) -0.0403(2) 0.0541(15) Uani 1 1 d . .
H97 H 0.521917 0.182932 -0.029525 0.065 Uiso 1 1 calc R U
C98 C 0.5597(3) 0.2021(3) -0.1208(3) 0.102(3) Uani 1 1 d . .
H98A H 0.537986 0.198699 -0.159046 0.154 Uiso 1 1 calc R U
H98B H 0.566377 0.169788 -0.103542 0.154 Uiso 1 1 calc R U
H98C H 0.597090 0.217785 -0.122678 0.154 Uiso 1 1 calc R U
C99 C 0.5141(4) 0.2822(3) -0.1047(3) 0.113(3) Uani 1 1 d . .
H99A H 0.518623 0.285981 -0.144474 0.170 Uiso 1 1 calc R U
H99B H 0.541025 0.304180 -0.081373 0.170 Uiso 1 1 calc R U
H99C H 0.474210 0.290289 -0.100153 0.170 Uiso 1 1 calc R U
C100 C 0.8426(4) 0.1127(3) 0.7265(4) 0.094(2) Uani 1 1 d . .
H100 H 0.841541 0.078396 0.720858 0.113 Uiso 1 1 calc R U
C101 C 0.8097(3) 0.1172(4) 0.6269(3) 0.109(3) Uani 1 1 d . .
H10A H 0.767615 0.119107 0.615215 0.164 Uiso 1 1 calc R U
H10B H 0.821754 0.082992 0.629531 0.164 Uiso 1 1 calc R U
H10C H 0.829216 0.133939 0.598941 0.164 Uiso 1 1 calc R U
C102 C 0.8279(4) 0.1940(3) 0.6845(5) 0.169(5) Uani 1 1 d . .
H10D H 0.860990 0.205365 0.667342 0.253 Uiso 1 1 calc R U
H10E H 0.832455 0.204829 0.723878 0.253 Uiso 1 1 calc R U
H10F H 0.791976 0.207378 0.663528 0.253 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Cu1 O1 88.67(15) . .
O5 Cu1 O9 170.74(13) . .
O1 Cu1 O9 89.83(14) . .
O5 Cu1 O23 90.08(15) . 3_666
O1 Cu1 O23 168.47(12) . 3_666
O9 Cu1 O23 89.57(14) . 3_666
O5 Cu1 O31 92.36(15) . .
O1 Cu1 O31 94.60(15) . .
O9 Cu1 O31 96.86(14) . .
O23 Cu1 O31 96.91(15) 3_666 .
O5 Cu1 Cu2 83.31(9) . .
O1 Cu1 Cu2 84.74(9) . .
O9 Cu1 Cu2 87.46(9) . .
O23 Cu1 Cu2 83.73(9) 3_666 .
O31 Cu1 Cu2 175.63(12) . .
O6 Cu2 O24 90.25(14) . 3_666
O6 Cu2 O10 167.68(12) . .
O24 Cu2 O10 89.29(14) 3_666 .
O6 Cu2 O2 87.53(14) . .
O24 Cu2 O2 170.09(13) 3_666 .
O10 Cu2 O2 90.81(14) . .
O6 Cu2 O25 97.21(12) . .
O24 Cu2 O25 93.80(12) 3_666 .
O10 Cu2 O25 95.10(12) . .
O2 Cu2 O25 96.06(12) . .
O6 Cu2 Cu1 85.99(9) . .
O24 Cu2 Cu1 85.45(9) 3_666 .
O10 Cu2 Cu1 81.71(9) . .
O2 Cu2 Cu1 84.76(9) . .
O25 Cu2 Cu1 176.72(9) . .
O21 Cu3 O13 89.58(13) . .
O21 Cu3 O3 171.19(13) . .
O13 Cu3 O3 89.91(14) . .
O21 Cu3 O17 90.44(13) . .
O13 Cu3 O17 166.38(12) . .
O3 Cu3 O17 87.99(14) . .
O21 Cu3 O32 96.50(15) . .
O13 Cu3 O32 94.34(14) . .
O3 Cu3 O32 92.31(15) . .
O17 Cu3 O32 99.19(14) . .
O21 Cu3 Cu4 82.86(9) . .
O13 Cu3 Cu4 85.86(9) . .
O3 Cu3 Cu4 88.33(9) . .
O17 Cu3 Cu4 80.63(9) . .
O32 Cu3 Cu4 179.33(12) . .
O18 Cu4 O14 171.45(12) . .
O18 Cu4 O22 90.22(13) . .
O14 Cu4 O22 90.00(13) . .
O18 Cu4 O4 86.77(13) . .
O14 Cu4 O4 91.01(13) . .
O22 Cu4 O4 166.28(13) . .
O18 Cu4 O26 98.31(12) . .
O14 Cu4 O26 90.07(12) . .
O22 Cu4 O26 99.87(12) . .
O4 Cu4 O26 93.82(12) . .
O18 Cu4 Cu3 88.22(9) . .
O14 Cu4 Cu3 83.27(9) . .
O22 Cu4 Cu3 85.79(8) . .
O4 Cu4 Cu3 80.74(9) . .
O26 Cu4 Cu3 171.29(9) . .
O15 Cu5 O7 89.92(14) . 3_666
O15 Cu5 O19 169.01(13) . 3_666
O7 Cu5 O19 88.50(14) 3_666 3_666
O15 Cu5 O11 89.03(14) . .
O7 Cu5 O11 168.32(12) 3_666 .
O19 Cu5 O11 90.31(14) 3_666 .
O15 Cu5 O33 95.63(14) . .
O7 Cu5 O33 94.54(14) 3_666 .
O19 Cu5 O33 95.34(14) 3_666 .
O11 Cu5 O33 97.14(14) . .
O15 Cu5 Cu6 83.97(9) . .
O7 Cu5 Cu6 84.13(9) 3_666 .
O19 Cu5 Cu6 85.05(9) 3_666 .
O11 Cu5 Cu6 84.18(9) . .
O33 Cu5 Cu6 178.62(12) . .
O16 Cu6 O12 89.02(14) . .
O16 Cu6 O8 89.80(14) . 3_666
O12 Cu6 O8 170.72(13) . 3_666
O16 Cu6 O20 169.79(13) . 3_666
O12 Cu6 O20 91.52(14) . 3_666
O8 Cu6 O20 88.02(14) 3_666 3_666
O16 Cu6 O27 95.75(12) . .
O12 Cu6 O27 94.48(12) . .
O8 Cu6 O27 94.79(11) 3_666 .
O20 Cu6 O27 94.37(12) 3_666 .
O16 Cu6 Cu5 85.29(9) . .
O12 Cu6 Cu5 85.34(9) . .
O8 Cu6 Cu5 85.40(9) 3_666 .
O20 Cu6 Cu5 84.59(9) 3_666 .
O27 Cu6 Cu5 178.94(8) . .
C1 O1 Cu1 123.0(3) . .
C1 O2 Cu2 121.3(3) . .
C14 O3 Cu3 118.2(3) . .
C14 O4 Cu4 126.5(3) . .
C15 O5 Cu1 124.0(3) . .
C15 O6 Cu2 120.7(3) . .
C28 O7 Cu5 123.6(3) . 3_666
C28 O8 Cu6 122.1(3) . 3_666
C29 O9 Cu1 119.3(3) . .
C29 O10 Cu2 125.6(3) . .
C42 O11 Cu5 123.0(3) . .
C42 O12 Cu6 121.8(3) . .
C43 O13 Cu3 121.5(3) . .
C43 O14 Cu4 124.6(3) . .
C56 O15 Cu5 123.1(3) . .
C56 O16 Cu6 121.6(3) . .
C57 O17 Cu3 126.4(3) . .
C57 O18 Cu4 118.6(3) . .
C70 O19 Cu5 122.0(3) . 3_666
C70 O20 Cu6 122.4(3) . 3_666
C71 O21 Cu3 125.1(3) . .
C71 O22 Cu4 120.2(3) . .
C84 O23 Cu1 123.4(3) . 3_666
C84 O24 Cu2 121.5(3) . 3_666
C85 O25 Cu2 121.5(3) . .
C88 O26 Cu4 118.8(3) . .
C91 O27 Cu6 118.4(3) . .
Cu1 O31 H31A 120.0 . .
Cu1 O31 H31B 120.0 . .
H31A O31 H31B 120.0 . .
Cu3 O32 H32B 120.0 . .
Cu3 O32 H32A 120.0 . .
H32B O32 H32A 120.0 . .
Cu5 O33 H33A 120.0 . .
Cu5 O33 H33B 120.0 . .
H33A O33 H33B 120.0 . .
C2 N1 C8 108.3(4) . .
C2 N1 H1 125.9 . .
C8 N1 H1 125.9 . .
C22 N2 C16 109.9(4) . .
C22 N2 H2 125.0 . .
C16 N2 H2 125.0 . .
C30 N3 C36 108.8(4) . .
C30 N3 H3A 125.6 . .
C36 N3 H3A 125.6 . .
C44 N4 C50 108.4(4) . .
C44 N4 H4A 125.8 . .
C50 N4 H4A 125.8 . .
C58 N5 C64 109.3(4) . .
C58 N5 H5 125.4 . .
C64 N5 H5 125.4 . .
C78 N6 C72 110.0(4) . .
C78 N6 H6A 125.0 . .
C72 N6 H6A 125.0 . .
C85 N7 C87 121.8(4) . .
C85 N7 C86 121.6(5) . .
C87 N7 C86 116.6(5) . .
C88 N8 C89 122.7(5) . .
C88 N8 C90 119.6(5) . .
C89 N8 C90 117.3(4) . .
C91 N9 C92 129.3(6) . .
C91 N9 C93 117.9(5) . .
C92 N9 C93 112.7(5) . .
C94 N10 C96 120.9(6) . .
C94 N10 C95 120.4(6) . .
C96 N10 C95 118.5(6) . .
C97 N11 C98 122.0(6) . .
C97 N11 C99 120.0(6) . .
C98 N11 C99 117.9(6) . .
C100 N12 C102 123.7(8) . .
C100 N12 C101 117.8(7) . .
C102 N12 C101 118.1(8) . .
O1 C1 O2 125.9(4) . .
O1 C1 C5 117.3(4) . .
O2 C1 C5 116.7(4) . .
C3 C2 N1 129.1(4) . .
C3 C2 C7 122.1(5) . .
N1 C2 C7 108.8(4) . .
C4 C3 C2 118.7(5) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C3 C4 C5 120.9(5) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 120.2(4) . .
C6 C5 C1 119.2(4) . .
C4 C5 C1 120.5(4) . .
C7 C6 C5 119.5(4) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C2 118.6(4) . .
C6 C7 C13 134.1(4) . .
C2 C7 C13 107.3(4) . .
C9 C8 N1 127.0(5) . .
C9 C8 C13 122.9(5) . .
N1 C8 C13 110.1(4) . .
C8 C9 C10 115.6(5) . .
C8 C9 H9 122.2 . .
C10 C9 H9 122.2 . .
C9 C10 C11 123.2(5) . .
C9 C10 H10 118.4 . .
C11 C10 H10 118.4 . .
C12 C11 C10 118.5(4) . .
C12 C11 C14 123.3(4) . .
C10 C11 C14 118.2(4) . .
C13 C12 C11 120.2(4) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C8 119.5(4) . .
C12 C13 C7 134.9(4) . .
C8 C13 C7 105.6(4) . .
O3 C14 O4 125.4(4) . .
O3 C14 C11 117.2(4) . .
O4 C14 C11 117.4(4) . .
O6 C15 O5 125.9(4) . .
O6 C15 C19 118.2(4) . .
O5 C15 C19 115.9(4) . .
N2 C16 C17 130.6(4) . .
N2 C16 C21 108.6(4) . .
C17 C16 C21 120.7(4) . .
C18 C17 C16 117.8(4) . .
C18 C17 H17 121.1 . .
C16 C17 H17 121.1 . .
C17 C18 C19 122.1(4) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C20 C19 C18 119.7(4) . .
C20 C19 C15 119.8(4) . .
C18 C19 C15 120.5(4) . .
C21 C20 C19 118.6(4) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C20 C21 C16 121.1(4) . .
C20 C21 C27 132.8(4) . .
C16 C21 C27 106.1(4) . .
N2 C22 C23 129.9(4) . .
N2 C22 C27 109.3(4) . .
C23 C22 C27 120.7(4) . .
C24 C23 C22 117.4(4) . .
C24 C23 H23 121.3 . .
C22 C23 H23 121.3 . .
C25 C24 C23 122.4(4) . .
C25 C24 H24 118.8 . .
C23 C24 H24 118.8 . .
C26 C25 C24 120.4(4) . .
C26 C25 C28 119.8(4) . .
C24 C25 C28 119.8(4) . .
C25 C26 C27 118.9(4) . .
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
C26 C27 C22 120.2(4) . .
C26 C27 C21 133.9(4) . .
C22 C27 C21 105.9(4) . .
O8 C28 O7 124.2(4) . .
O8 C28 C25 118.1(4) . .
O7 C28 C25 117.6(4) . .
O10 C29 O9 125.9(4) . .
O10 C29 C33 117.0(4) . .
O9 C29 C33 117.1(4) . .
N3 C30 C31 129.5(4) . .
N3 C30 C35 109.3(4) . .
C31 C30 C35 121.1(4) . .
C32 C31 C30 117.2(4) . .
C32 C31 H31 121.4 . .
C30 C31 H31 121.4 . .
C31 C32 C33 122.7(4) . .
C31 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C34 C33 C32 120.0(4) . .
C34 C33 C29 121.0(4) . .
C32 C33 C29 119.0(4) . .
C33 C34 C35 119.7(4) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C34 C35 C30 119.2(4) . .
C34 C35 C41 134.9(4) . .
C30 C35 C41 105.9(4) . .
N3 C36 C37 128.2(4) . .
N3 C36 C41 109.6(4) . .
C37 C36 C41 122.2(4) . .
C38 C37 C36 116.6(5) . .
C38 C37 H37 121.7 . .
C36 C37 H37 121.7 . .
C37 C38 C39 122.9(4) . .
C37 C38 H38 118.6 . .
C39 C38 H38 118.6 . .
C40 C39 C38 119.1(4) . .
C40 C39 C42 121.0(4) . .
C38 C39 C42 119.8(4) . .
C39 C40 C41 119.9(4) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C40 C41 C36 119.4(4) . .
C40 C41 C35 134.2(4) . .
C36 C41 C35 106.3(4) . .
O11 C42 O12 125.2(4) . .
O11 C42 C39 117.6(4) . .
O12 C42 C39 117.2(4) . .
O13 C43 O14 124.7(4) . .
O13 C43 C47 118.4(4) . .
O14 C43 C47 116.9(4) . .
N4 C44 C45 130.0(4) . .
N4 C44 C49 109.7(4) . .
C45 C44 C49 120.4(4) . .
C44 C45 C46 118.8(5) . .
C44 C45 H45 120.6 . .
C46 C45 H45 120.6 . .
C45 C46 C47 120.9(4) . .
C45 C46 H46 119.6 . .
C47 C46 H46 119.6 . .
C48 C47 C46 121.2(4) . .
C48 C47 C43 119.1(4) . .
C46 C47 C43 119.7(4) . .
C47 C48 C49 118.4(4) . .
C47 C48 H48 120.8 . .
C49 C48 H48 120.8 . .
C48 C49 C44 120.3(4) . .
C48 C49 C55 133.9(4) . .
C44 C49 C55 105.8(4) . .
N4 C50 C51 129.6(4) . .
N4 C50 C55 109.9(4) . .
C51 C50 C55 120.5(4) . .
C52 C51 C50 118.5(5) . .
C52 C51 H51 120.7 . .
C50 C51 H51 120.7 . .
C51 C52 C53 121.1(4) . .
C51 C52 H52 119.5 . .
C53 C52 H52 119.5 . .
C54 C53 C52 120.3(4) . .
C54 C53 C56 120.4(4) . .
C52 C53 C56 119.3(4) . .
C53 C54 C55 119.7(4) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C54 C55 C50 119.9(4) . .
C54 C55 C49 133.8(4) . .
C50 C55 C49 106.2(4) . .
O16 C56 O15 125.7(4) . .
O16 C56 C53 117.9(4) . .
O15 C56 C53 116.4(4) . .
O17 C57 O18 125.5(4) . .
O17 C57 C61 117.0(4) . .
O18 C57 C61 117.5(4) . .
N5 C58 C59 129.8(4) . .
N5 C58 C63 109.4(4) . .
C59 C58 C63 120.8(4) . .
C60 C59 C58 118.0(4) . .
C60 C59 H59 121.0 . .
C58 C59 H59 121.0 . .
C59 C60 C61 121.7(4) . .
C59 C60 H60 119.2 . .
C61 C60 H60 119.2 . .
C62 C61 C60 119.8(4) . .
C62 C61 C57 120.2(4) . .
C60 C61 C57 120.0(4) . .
C63 C62 C61 119.3(4) . .
C63 C62 H62 120.3 . .
C61 C62 H62 120.3 . .
C62 C63 C58 120.4(4) . .
C62 C63 C69 133.2(4) . .
C58 C63 C69 106.4(4) . .
C65 C64 N5 130.2(4) . .
C65 C64 C69 120.6(4) . .
N5 C64 C69 109.2(4) . .
C66 C65 C64 118.5(4) . .
C66 C65 H65 120.8 . .
C64 C65 H65 120.8 . .
C65 C66 C67 122.6(4) . .
C65 C66 H66 118.7 . .
C67 C66 H66 118.7 . .
C68 C67 C66 118.7(4) . .
C68 C67 C70 121.2(4) . .
C66 C67 C70 120.1(4) . .
C69 C68 C67 119.9(4) . .
C69 C68 H68 120.1 . .
C67 C68 H68 120.1 . .
C68 C69 C64 119.8(4) . .
C68 C69 C63 134.4(4) . .
C64 C69 C63 105.8(4) . .
O20 C70 O19 125.5(4) . .
O20 C70 C67 117.2(4) . .
O19 C70 C67 117.3(4) . .
O21 C71 O22 125.9(4) . .
O21 C71 C75 117.3(4) . .
O22 C71 C75 116.7(4) . .
C73 C72 N6 130.8(4) . .
C73 C72 C77 121.0(4) . .
N6 C72 C77 108.2(4) . .
C72 C73 C74 119.0(4) . .
C72 C73 H73 120.5 . .
C74 C73 H73 120.5 . .
C73 C74 C75 120.9(4) . .
C73 C74 H74 119.6 . .
C75 C74 H74 119.6 . .
C74 C75 C76 120.8(4) . .
C74 C75 C71 120.5(4) . .
C76 C75 C71 118.6(4) . .
C77 C76 C75 119.3(4) . .
C77 C76 H76 120.3 . .
C75 C76 H76 120.3 . .
C76 C77 C72 119.1(4) . .
C76 C77 C83 135.0(4) . .
C72 C77 C83 105.9(4) . .
C79 C78 N6 130.0(4) . .
C79 C78 C83 121.5(4) . .
N6 C78 C83 108.5(4) . .
C80 C79 C78 117.6(4) . .
C80 C79 H79 121.2 . .
C78 C79 H79 121.2 . .
C79 C80 C81 122.9(5) . .
C79 C80 H80 118.5 . .
C81 C80 H80 118.5 . .
C82 C81 C80 118.8(4) . .
C82 C81 C84 119.8(4) . .
C80 C81 C84 121.4(4) . .
C83 C82 C81 119.2(4) . .
C83 C82 H82 120.4 . .
C81 C82 H82 120.4 . .
C82 C83 C78 120.0(4) . .
C82 C83 C77 132.5(4) . .
C78 C83 C77 107.4(4) . .
O23 C84 O24 126.0(4) . .
O23 C84 C81 116.5(4) . .
O24 C84 C81 117.6(4) . .
O25 C85 N7 124.0(5) . .
O25 C85 H85 118.0 . .
N7 C85 H85 118.0 . .
N7 C86 H86A 109.5 . .
N7 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
N7 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
N7 C87 H87A 109.5 . .
N7 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
N7 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O26 C88 N8 125.9(5) . .
O26 C88 H88 117.1 . .
N8 C88 H88 117.1 . .
N8 C89 H89A 109.5 . .
N8 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
N8 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
N8 C90 H90A 109.5 . .
N8 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
N8 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
O27 C91 N9 130.3(6) . .
O27 C91 H91 114.8 . .
N9 C91 H91 114.8 . .
N9 C92 H92A 120.0 . .
N9 C92 H92B 120.0 . .
H92A C92 H92B 120.0 . .
N9 C93 H93A 109.5 . .
N9 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
N9 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
O28 C94 N10 127.1(6) . .
O28 C94 H94 116.4 . .
N10 C94 H94 116.4 . .
N10 C95 H95A 109.5 . .
N10 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
N10 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
N10 C96 H96A 120.0 . .
N10 C96 H96B 120.0 . .
H96A C96 H96B 120.0 . .
O29 C97 N11 125.5(6) . .
O29 C97 H97 117.2 . .
N11 C97 H97 117.2 . .
N11 C98 H98A 109.5 . .
N11 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
N11 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
N11 C99 H99A 109.5 . .
N11 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
N11 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
O30 C100 N12 123.9(9) . .
O30 C100 H100 118.1 . .
N12 C100 H100 118.1 . .
N12 C101 H10A 109.5 . .
N12 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
N12 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N12 C102 H10D 109.5 . .
N12 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
N12 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.948(3) .
Cu1 O1 1.949(3) .
Cu1 O9 1.955(3) .
Cu1 O23 1.960(3) 3_666
Cu1 O31 2.181(4) .
Cu1 Cu2 2.6161(7) .
Cu2 O6 1.955(3) .
Cu2 O24 1.958(3) 3_666
Cu2 O10 1.966(3) .
Cu2 O2 1.972(3) .
Cu2 O25 2.148(3) .
Cu3 O21 1.947(3) .
Cu3 O13 1.964(3) .
Cu3 O3 1.965(3) .
Cu3 O17 1.972(3) .
Cu3 O32 2.157(3) .
Cu3 Cu4 2.6186(7) .
Cu4 O18 1.936(3) .
Cu4 O14 1.957(3) .
Cu4 O22 1.973(3) .
Cu4 O4 1.978(3) .
Cu4 O26 2.171(3) .
Cu5 O15 1.942(3) .
Cu5 O7 1.960(3) 3_666
Cu5 O19 1.960(3) 3_666
Cu5 O11 1.969(3) .
Cu5 O33 2.164(3) .
Cu5 Cu6 2.5996(7) .
Cu6 O16 1.952(3) .
Cu6 O12 1.953(3) .
Cu6 O8 1.961(3) 3_666
Cu6 O20 1.965(3) 3_666
Cu6 O27 2.187(3) .
O1 C1 1.257(5) .
O2 C1 1.278(5) .
O3 C14 1.261(5) .
O4 C14 1.265(5) .
O5 C15 1.269(5) .
O6 C15 1.260(5) .
O7 C28 1.275(5) .
O8 C28 1.268(5) .
O9 C29 1.262(5) .
O10 C29 1.260(5) .
O11 C42 1.254(5) .
O12 C42 1.275(5) .
O13 C43 1.262(5) .
O14 C43 1.275(5) .
O15 C56 1.268(5) .
O16 C56 1.250(5) .
O17 C57 1.247(5) .
O18 C57 1.271(5) .
O19 C70 1.268(5) .
O20 C70 1.265(5) .
O21 C71 1.250(5) .
O22 C71 1.256(5) .
O23 C84 1.261(5) .
O24 C84 1.261(5) .
O25 C85 1.226(5) .
O26 C88 1.260(6) .
O27 C91 1.216(6) .
O28 C94 1.230(7) .
O29 C97 1.220(6) .
O30 C100 1.229(9) .
O31 H31A 0.9500 .
O31 H31B 0.9500 .
O32 H32B 0.9500 .
O32 H32A 0.9500 .
O33 H33A 0.9500 .
O33 H33B 0.9500 .
N1 C2 1.387(6) .
N1 C8 1.390(6) .
N1 H1 0.8800 .
N2 C22 1.351(6) .
N2 C16 1.380(5) .
N2 H2 0.8800 .
N3 C30 1.370(6) .
N3 C36 1.372(6) .
N3 H3A 0.8800 .
N4 C44 1.373(6) .
N4 C50 1.379(6) .
N4 H4A 0.8800 .
N5 C58 1.363(6) .
N5 C64 1.383(6) .
N5 H5 0.8800 .
N6 C78 1.380(6) .
N6 C72 1.389(6) .
N6 H6A 0.8800 .
N7 C85 1.324(6) .
N7 C87 1.427(6) .
N7 C86 1.464(7) .
N8 C88 1.318(6) .
N8 C89 1.436(6) .
N8 C90 1.447(7) .
N9 C91 1.277(6) .
N9 C92 1.389(7) .
N9 C93 1.510(8) .
N10 C94 1.332(8) .
N10 C96 1.410(8) .
N10 C95 1.482(8) .
N11 C97 1.307(7) .
N11 C98 1.450(7) .
N11 C99 1.467(8) .
N12 C100 1.317(9) .
N12 C102 1.458(10) .
N12 C101 1.475(9) .
C1 C5 1.496(7) .
C2 C3 1.381(7) .
C2 C7 1.412(6) .
C3 C4 1.365(7) .
C3 H3 0.9500 .
C4 C5 1.401(7) .
C4 H4 0.9500 .
C5 C6 1.400(6) .
C6 C7 1.384(6) .
C6 H6 0.9500 .
C7 C13 1.454(6) .
C8 C9 1.385(7) .
C8 C13 1.406(7) .
C9 C10 1.390(7) .
C9 H9 0.9500 .
C10 C11 1.402(7) .
C10 H10 0.9500 .
C11 C12 1.394(6) .
C11 C14 1.479(6) .
C12 C13 1.365(6) .
C12 H12 0.9500 .
C15 C19 1.500(6) .
C16 C17 1.395(6) .
C16 C21 1.405(6) .
C17 C18 1.373(6) .
C17 H17 0.9500 .
C18 C19 1.405(6) .
C18 H18 0.9500 .
C19 C20 1.400(6) .
C20 C21 1.377(6) .
C20 H20 0.9500 .
C21 C27 1.460(6) .
C22 C23 1.394(6) .
C22 C27 1.411(6) .
C23 C24 1.385(6) .
C23 H23 0.9500 .
C24 C25 1.382(6) .
C24 H24 0.9500 .
C25 C26 1.381(6) .
C25 C28 1.473(6) .
C26 C27 1.392(6) .
C26 H26 0.9500 .
C29 C33 1.494(6) .
C30 C31 1.412(6) .
C30 C35 1.421(6) .
C31 C32 1.371(6) .
C31 H31 0.9500 .
C32 C33 1.400(6) .
C32 H32 0.9500 .
C33 C34 1.383(6) .
C34 C35 1.394(6) .
C34 H34 0.9500 .
C35 C41 1.446(6) .
C36 C37 1.391(6) .
C36 C41 1.408(6) .
C37 C38 1.375(7) .
C37 H37 0.9500 .
C38 C39 1.415(6) .
C38 H38 0.9500 .
C39 C40 1.373(6) .
C39 C42 1.487(6) .
C40 C41 1.391(6) .
C40 H40 0.9500 .
C43 C47 1.493(6) .
C44 C45 1.380(6) .
C44 C49 1.425(6) .
C45 C46 1.384(6) .
C45 H45 0.9500 .
C46 C47 1.399(6) .
C46 H46 0.9500 .
C47 C48 1.383(6) .
C48 C49 1.390(6) .
C48 H48 0.9500 .
C49 C55 1.448(6) .
C50 C51 1.405(6) .
C50 C55 1.412(6) .
C51 C52 1.372(7) .
C51 H51 0.9500 .
C52 C53 1.413(6) .
C52 H52 0.9500 .
C53 C54 1.380(6) .
C53 C56 1.489(6) .
C54 C55 1.384(6) .
C54 H54 0.9500 .
C57 C61 1.495(6) .
C58 C59 1.404(6) .
C58 C63 1.420(6) .
C59 C60 1.369(6) .
C59 H59 0.9500 .
C60 C61 1.421(6) .
C60 H60 0.9500 .
C61 C62 1.393(6) .
C62 C63 1.372(6) .
C62 H62 0.9500 .
C63 C69 1.454(6) .
C64 C65 1.379(6) .
C64 C69 1.420(6) .
C65 C66 1.356(7) .
C65 H65 0.9500 .
C66 C67 1.413(6) .
C66 H66 0.9500 .
C67 C68 1.383(6) .
C67 C70 1.487(6) .
C68 C69 1.380(6) .
C68 H68 0.9500 .
C71 C75 1.507(6) .
C72 C73 1.373(6) .
C72 C77 1.431(6) .
C73 C74 1.381(7) .
C73 H73 0.9500 .
C74 C75 1.390(6) .
C74 H74 0.9500 .
C75 C76 1.390(6) .
C76 C77 1.384(6) .
C76 H76 0.9500 .
C77 C83 1.453(6) .
C78 C79 1.377(6) .
C78 C83 1.412(6) .
C79 C80 1.351(7) .
C79 H79 0.9500 .
C80 C81 1.420(6) .
C80 H80 0.9500 .
C81 C82 1.384(6) .
C81 C84 1.494(6) .
C82 C83 1.381(6) .
C82 H82 0.9500 .
C85 H85 0.9500 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88 0.9500 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91 0.9500 .
C92 H92A 0.9500 .
C92 H92B 0.9500 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94 0.9500 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9500 .
C96 H96B 0.9500 .
C97 H97 0.9500 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H100 0.9500 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 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
Cu1 O1 C1 O2 7.7(7) .
Cu1 O1 C1 C5 -168.7(3) .
Cu2 O2 C1 O1 -6.8(6) .
Cu2 O2 C1 C5 169.7(3) .
C8 N1 C2 C3 179.6(6) .
C8 N1 C2 C7 -0.3(6) .
N1 C2 C3 C4 177.6(6) .
C7 C2 C3 C4 -2.5(9) .
C2 C3 C4 C5 1.0(9) .
C3 C4 C5 C6 0.0(9) .
C3 C4 C5 C1 -176.7(5) .
O1 C1 C5 C6 -8.6(7) .
O2 C1 C5 C6 174.6(4) .
O1 C1 C5 C4 168.2(5) .
O2 C1 C5 C4 -8.6(7) .
C4 C5 C6 C7 0.3(7) .
C1 C5 C6 C7 177.1(4) .
C5 C6 C7 C2 -1.6(7) .
C5 C6 C7 C13 -179.2(5) .
C3 C2 C7 C6 2.8(8) .
N1 C2 C7 C6 -177.3(5) .
C3 C2 C7 C13 -179.0(5) .
N1 C2 C7 C13 0.9(6) .
C2 N1 C8 C9 180.0(6) .
C2 N1 C8 C13 -0.4(6) .
N1 C8 C9 C10 178.1(6) .
C13 C8 C9 C10 -1.4(10) .
C8 C9 C10 C11 -0.5(10) .
C9 C10 C11 C12 2.7(9) .
C9 C10 C11 C14 -176.6(6) .
C10 C11 C12 C13 -2.9(8) .
C14 C11 C12 C13 176.3(5) .
C11 C12 C13 C8 1.0(8) .
C11 C12 C13 C7 -178.1(5) .
C9 C8 C13 C12 1.2(9) .
N1 C8 C13 C12 -178.4(5) .
C9 C8 C13 C7 -179.4(6) .
N1 C8 C13 C7 1.0(6) .
C6 C7 C13 C12 -4.2(10) .
C2 C7 C13 C12 178.0(6) .
C6 C7 C13 C8 176.6(6) .
C2 C7 C13 C8 -1.1(6) .
Cu3 O3 C14 O4 -10.9(6) .
Cu3 O3 C14 C11 169.8(3) .
Cu4 O4 C14 O3 7.6(7) .
Cu4 O4 C14 C11 -173.2(3) .
C12 C11 C14 O3 12.3(7) .
C10 C11 C14 O3 -168.5(5) .
C12 C11 C14 O4 -167.0(5) .
C10 C11 C14 O4 12.2(7) .
Cu2 O6 C15 O5 2.2(7) .
Cu2 O6 C15 C19 -177.8(3) .
Cu1 O5 C15 O6 -3.3(7) .
Cu1 O5 C15 C19 176.6(3) .
C22 N2 C16 C17 -177.0(5) .
C22 N2 C16 C21 3.0(5) .
N2 C16 C17 C18 178.6(5) .
C21 C16 C17 C18 -1.3(7) .
C16 C17 C18 C19 1.8(7) .
C17 C18 C19 C20 -1.6(7) .
C17 C18 C19 C15 180.0(4) .
O6 C15 C19 C20 -177.8(4) .
O5 C15 C19 C20 2.2(7) .
O6 C15 C19 C18 0.6(7) .
O5 C15 C19 C18 -179.4(4) .
C18 C19 C20 C21 1.0(7) .
C15 C19 C20 C21 179.4(4) .
C19 C20 C21 C16 -0.5(7) .
C19 C20 C21 C27 -177.6(5) .
N2 C16 C21 C20 -179.2(4) .
C17 C16 C21 C20 0.7(7) .
N2 C16 C21 C27 -1.5(5) .
C17 C16 C21 C27 178.5(4) .
C16 N2 C22 C23 177.7(5) .
C16 N2 C22 C27 -3.3(6) .
N2 C22 C23 C24 179.0(5) .
C27 C22 C23 C24 0.1(8) .
C22 C23 C24 C25 -2.2(8) .
C23 C24 C25 C26 2.7(8) .
C23 C24 C25 C28 -174.4(5) .
C24 C25 C26 C27 -1.1(7) .
C28 C25 C26 C27 176.0(4) .
C25 C26 C27 C22 -0.9(7) .
C25 C26 C27 C21 179.0(5) .
N2 C22 C27 C26 -177.7(4) .
C23 C22 C27 C26 1.4(7) .
N2 C22 C27 C21 2.3(5) .
C23 C22 C27 C21 -178.6(5) .
C20 C21 C27 C26 -3.1(9) .
C16 C21 C27 C26 179.5(5) .
C20 C21 C27 C22 176.9(5) .
C16 C21 C27 C22 -0.5(5) .
Cu6 O8 C28 O7 -7.4(6) 3_666
Cu6 O8 C28 C25 170.5(3) 3_666
Cu5 O7 C28 O8 1.2(6) 3_666
Cu5 O7 C28 C25 -176.7(3) 3_666
C26 C25 C28 O8 179.4(4) .
C24 C25 C28 O8 -3.5(7) .
C26 C25 C28 O7 -2.5(7) .
C24 C25 C28 O7 174.5(4) .
Cu2 O10 C29 O9 -2.0(7) .
Cu2 O10 C29 C33 178.4(3) .
Cu1 O9 C29 O10 0.7(6) .
Cu1 O9 C29 C33 -179.7(3) .
C36 N3 C30 C31 -178.5(5) .
C36 N3 C30 C35 -0.9(6) .
N3 C30 C31 C32 179.6(5) .
C35 C30 C31 C32 2.3(8) .
C30 C31 C32 C33 -0.8(8) .
C31 C32 C33 C34 0.0(8) .
C31 C32 C33 C29 179.8(5) .
O10 C29 C33 C34 -179.4(4) .
O9 C29 C33 C34 0.9(6) .
O10 C29 C33 C32 0.7(6) .
O9 C29 C33 C32 -178.9(4) .
C32 C33 C34 C35 -0.6(7) .
C29 C33 C34 C35 179.6(4) .
C33 C34 C35 C30 2.0(7) .
C33 C34 C35 C41 -177.9(5) .
N3 C30 C35 C34 179.3(4) .
C31 C30 C35 C34 -2.9(7) .
N3 C30 C35 C41 -0.8(5) .
C31 C30 C35 C41 177.0(5) .
C30 N3 C36 C37 -177.1(5) .
C30 N3 C36 C41 2.3(6) .
N3 C36 C37 C38 179.4(5) .
C41 C36 C37 C38 -0.1(8) .
C36 C37 C38 C39 0.0(8) .
C37 C38 C39 C40 -0.3(8) .
C37 C38 C39 C42 178.8(5) .
C38 C39 C40 C41 0.5(7) .
C42 C39 C40 C41 -178.6(4) .
C39 C40 C41 C36 -0.5(7) .
C39 C40 C41 C35 -175.8(5) .
N3 C36 C41 C40 -179.2(4) .
C37 C36 C41 C40 0.3(7) .
N3 C36 C41 C35 -2.8(5) .
C37 C36 C41 C35 176.7(4) .
C34 C35 C41 C40 -2.3(9) .
C30 C35 C41 C40 177.8(5) .
C34 C35 C41 C36 -177.9(5) .
C30 C35 C41 C36 2.1(5) .
Cu5 O11 C42 O12 -2.3(7) .
Cu5 O11 C42 C39 179.1(3) .
Cu6 O12 C42 O11 7.6(7) .
Cu6 O12 C42 C39 -173.7(3) .
C40 C39 C42 O11 0.0(7) .
C38 C39 C42 O11 -179.1(4) .
C40 C39 C42 O12 -178.8(4) .
C38 C39 C42 O12 2.2(7) .
Cu3 O13 C43 O14 -0.9(6) .
Cu3 O13 C43 C47 178.1(3) .
Cu4 O14 C43 O13 -0.3(6) .
Cu4 O14 C43 C47 -179.3(3) .
C50 N4 C44 C45 -179.6(6) .
C50 N4 C44 C49 -0.4(6) .
N4 C44 C45 C46 -180.0(5) .
C49 C44 C45 C46 0.8(8) .
C44 C45 C46 C47 0.1(8) .
C45 C46 C47 C48 -0.4(8) .
C45 C46 C47 C43 178.5(4) .
O13 C43 C47 C48 -0.2(6) .
O14 C43 C47 C48 178.8(4) .
O13 C43 C47 C46 -179.2(4) .
O14 C43 C47 C46 -0.1(6) .
C46 C47 C48 C49 -0.2(7) .
C43 C47 C48 C49 -179.1(4) .
C47 C48 C49 C44 1.1(7) .
C47 C48 C49 C55 179.8(5) .
N4 C44 C49 C48 179.2(4) .
C45 C44 C49 C48 -1.4(8) .
N4 C44 C49 C55 0.2(6) .
C45 C44 C49 C55 179.5(5) .
C44 N4 C50 C51 -179.6(5) .
C44 N4 C50 C55 0.4(6) .
N4 C50 C51 C52 -178.5(5) .
C55 C50 C51 C52 1.5(8) .
C50 C51 C52 C53 -0.7(8) .
C51 C52 C53 C54 0.6(8) .
C51 C52 C53 C56 178.5(5) .
C52 C53 C54 C55 -1.3(7) .
C56 C53 C54 C55 -179.2(4) .
C53 C54 C55 C50 2.1(8) .
C53 C54 C55 C49 179.6(5) .
N4 C50 C55 C54 177.7(5) .
C51 C50 C55 C54 -2.2(8) .
N4 C50 C55 C49 -0.3(6) .
C51 C50 C55 C49 179.7(5) .
C48 C49 C55 C54 3.6(10) .
C44 C49 C55 C54 -177.6(6) .
C48 C49 C55 C50 -178.8(5) .
C44 C49 C55 C50 0.1(6) .
Cu6 O16 C56 O15 1.1(6) .
Cu6 O16 C56 C53 -178.3(3) .
Cu5 O15 C56 O16 4.6(7) .
Cu5 O15 C56 C53 -176.0(3) .
C54 C53 C56 O16 176.4(4) .
C52 C53 C56 O16 -1.6(7) .
C54 C53 C56 O15 -3.1(7) .
C52 C53 C56 O15 179.0(4) .
Cu3 O17 C57 O18 8.5(7) .
Cu3 O17 C57 C61 -170.0(3) .
Cu4 O18 C57 O17 -10.3(6) .
Cu4 O18 C57 C61 168.2(3) .
C64 N5 C58 C59 -178.9(5) .
C64 N5 C58 C63 -0.7(6) .
N5 C58 C59 C60 178.5(5) .
C63 C58 C59 C60 0.4(8) .
C58 C59 C60 C61 -1.8(8) .
C59 C60 C61 C62 3.1(7) .
C59 C60 C61 C57 -175.4(4) .
O17 C57 C61 C62 -1.3(6) .
O18 C57 C61 C62 -179.9(4) .
O17 C57 C61 C60 177.2(4) .
O18 C57 C61 C60 -1.4(6) .
C60 C61 C62 C63 -2.8(7) .
C57 C61 C62 C63 175.7(4) .
C61 C62 C63 C58 1.3(7) .
C61 C62 C63 C69 -177.5(5) .
N5 C58 C63 C62 -178.6(4) .
C59 C58 C63 C62 -0.1(8) .
N5 C58 C63 C69 0.6(6) .
C59 C58 C63 C69 179.0(5) .
C58 N5 C64 C65 -178.2(5) .
C58 N5 C64 C69 0.5(6) .
N5 C64 C65 C66 178.0(5) .
C69 C64 C65 C66 -0.6(8) .
C64 C65 C66 C67 0.2(8) .
C65 C66 C67 C68 0.3(8) .
C65 C66 C67 C70 -177.9(5) .
C66 C67 C68 C69 -0.3(7) .
C70 C67 C68 C69 177.8(4) .
C67 C68 C69 C64 0.0(7) .
C67 C68 C69 C63 -177.6(5) .
C65 C64 C69 C68 0.5(8) .
N5 C64 C69 C68 -178.4(4) .
C65 C64 C69 C63 178.7(5) .
N5 C64 C69 C63 -0.2(6) .
C62 C63 C69 C68 -3.4(10) .
C58 C63 C69 C68 177.6(5) .
C62 C63 C69 C64 178.8(5) .
C58 C63 C69 C64 -0.2(5) .
Cu6 O20 C70 O19 -2.7(7) 3_666
Cu6 O20 C70 C67 176.0(3) 3_666
Cu5 O19 C70 O20 -4.2(7) 3_666
Cu5 O19 C70 C67 177.0(3) 3_666
C68 C67 C70 O20 -170.9(4) .
C66 C67 C70 O20 7.2(7) .
C68 C67 C70 O19 8.0(7) .
C66 C67 C70 O19 -173.9(4) .
Cu3 O21 C71 O22 4.0(6) .
Cu3 O21 C71 C75 -179.5(3) .
Cu4 O22 C71 O21 -4.4(6) .
Cu4 O22 C71 C75 179.0(3) .
C78 N6 C72 C73 -177.8(5) .
C78 N6 C72 C77 1.7(5) .
N6 C72 C73 C74 179.5(5) .
C77 C72 C73 C74 0.1(8) .
C72 C73 C74 C75 -0.1(8) .
C73 C74 C75 C76 -0.5(8) .
C73 C74 C75 C71 -178.1(4) .
O21 C71 C75 C74 178.0(4) .
O22 C71 C75 C74 -5.1(6) .
O21 C71 C75 C76 0.4(6) .
O22 C71 C75 C76 177.2(4) .
C74 C75 C76 C77 1.0(7) .
C71 C75 C76 C77 178.6(4) .
C75 C76 C77 C72 -0.9(6) .
C75 C76 C77 C83 -177.9(5) .
C73 C72 C77 C76 0.4(7) .
N6 C72 C77 C76 -179.1(4) .
C73 C72 C77 C83 178.2(4) .
N6 C72 C77 C83 -1.4(5) .
C72 N6 C78 C79 176.8(5) .
C72 N6 C78 C83 -1.3(5) .
N6 C78 C79 C80 -177.7(5) .
C83 C78 C79 C80 0.2(7) .
C78 C79 C80 C81 0.4(7) .
C79 C80 C81 C82 -0.4(7) .
C79 C80 C81 C84 179.2(4) .
C80 C81 C82 C83 -0.3(6) .
C84 C81 C82 C83 -179.9(4) .
C81 C82 C83 C78 0.9(6) .
C81 C82 C83 C77 177.1(4) .
C79 C78 C83 C82 -0.9(7) .
N6 C78 C83 C82 177.5(4) .
C79 C78 C83 C77 -177.9(4) .
N6 C78 C83 C77 0.4(5) .
C76 C77 C83 C82 1.3(9) .
C72 C77 C83 C82 -175.9(5) .
C76 C77 C83 C78 177.8(5) .
C72 C77 C83 C78 0.6(5) .
Cu1 O23 C84 O24 1.3(6) 3_666
Cu1 O23 C84 C81 -178.3(3) 3_666
Cu2 O24 C84 O23 0.1(6) 3_666
Cu2 O24 C84 C81 179.7(3) 3_666
C82 C81 C84 O23 -0.3(6) .
C80 C81 C84 O23 -179.9(4) .
C82 C81 C84 O24 -179.9(4) .
C80 C81 C84 O24 0.5(6) .
Cu2 O25 C85 N7 177.8(4) .
C87 N7 C85 O25 3.2(8) .
C86 N7 C85 O25 -176.9(5) .
Cu4 O26 C88 N8 -172.0(4) .
C89 N8 C88 O26 174.1(5) .
C90 N8 C88 O26 1.1(8) .
Cu6 O27 C91 N9 -177.9(5) .
C92 N9 C91 O27 -176.8(6) .
C93 N9 C91 O27 -1.1(9) .
C96 N10 C94 O28 4.3(11) .
C95 N10 C94 O28 179.6(6) .
C98 N11 C97 O29 178.7(6) .
C99 N11 C97 O29 2.7(10) .
C102 N12 C100 O30 3.5(14) .
C101 N12 C100 O30 176.2(8) .
