#------------------------------------------------------------------------------
#$Date: 2021-12-24 01:51:39 +0200 (Fri, 24 Dec 2021) $
#$Revision: 271612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709170.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_7709170
loop_
_publ_author_name
'Li, Zhen'
'Choquesillo-Lazarte, Duane'
'Fraile, Julio'
'Viñas, Clara'
'Teixidor, Francesc'
'Planas, José G.'
_publ_section_title
;
 Rational design of carborane-based Cu2-paddle wheel coordination polymers
 for increased hydrolytic stability
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04065K
_journal_year                    2022
_chemical_formula_moiety         'C33 H41 B20 Cu2 O10, 1[C4H9NO]'
_chemical_formula_sum            'C37 H50 B20 Cu2 N O11'
_chemical_formula_weight         1028.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.957(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.912(4)
_cell_length_b                   7.1244(9)
_cell_length_c                   28.323(4)
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      60.69
_cell_measurement_theta_min      3.18
_cell_volume                     5104.3(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1742
_diffrn_reflns_av_unetI/netI     0.1349
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46727
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.423
_diffrn_reflns_theta_max         66.423
_diffrn_reflns_theta_min         6.212
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1089 before and 0.0945 after correction.
The Ratio of minimum to maximum transmission is 0.7426.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0694
_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)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4214
_reflns_number_total             8905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04065k2.cif
_cod_data_source_block           ZLLMF3_CuP
_cod_original_cell_volume        5104.4(12)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7709170
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.844
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 C2-H1
 1.932277 with sigma of 0.02
 Cu1-H1
 2.805997 with sigma of 0.02
3. Rigid bond restraints
 O1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
5. Rigid body (RIGU) restrains
 O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6.a Free rotating group:
 O1(H1,C2)
6.b Rotating group:
 O2(H2D,H2E)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C17(H17), C18(H18), C23(H23), C25(H25), C26(H26),
 C27(H27), C44(H44), C46(H46), C47(H47), C48(H48), C53(H53), C55(H55), C56(H56),
  C57(H57)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
6.e Boron cage BH refined with riding coordinates:
 B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B8(H8), B9(H9), B10(H10), B11(H11),
 B12(H12), B32(H32), B33(H33), B34(H34), B35(H35), B36(H36), B38(H38), B39(H39),
  B41(H41), B42(H42)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.28938(3) 0.24950(12) 0.79810(3) 0.0496(3) Uani 1 1 d D . . . .
O1 O 0.3366(2) 0.4936(7) 0.79804(18) 0.0896(16) Uani 1 1 d DG U . A 1
H1 H 0.326582 0.607076 0.789526 0.134 Uiso 1 1 d DG U . A 1
C2 C 0.3899(3) 0.482(2) 0.7909(5) 0.237(7) Uani 1 1 d DG U . A 1
H2A H 0.398008 0.600906 0.779305 0.355 Uiso 1 1 calc R U . A 1
H2B H 0.388690 0.386862 0.766510 0.355 Uiso 1 1 calc R U . A 1
H2C H 0.416654 0.450928 0.822271 0.355 Uiso 1 1 calc R U . A 1
C1 C 0.5428(2) -0.0913(8) 0.92587(19) 0.0441(14) Uani 1 1 d . . . . .
Cu2 Cu 0.23276(3) -0.03694(12) 0.80825(3) 0.0502(3) Uani 1 1 d . . . . .
O2 O 0.1877(2) -0.2896(7) 0.8058(2) 0.1036(18) Uani 1 1 d . . . . .
H2D H 0.157112 -0.314023 0.774429 0.155 Uiso 1 1 d R U . . .
H2E H 0.167641 -0.295487 0.829603 0.155 Uiso 1 1 d R U . . .
B2 B 0.5614(3) -0.0599(10) 0.8736(2) 0.0492(18) Uani 1 1 d . . . . .
H2 H 0.536622 -0.090383 0.834579 0.059 Uiso 1 1 calc R U . . .
B3 B 0.5884(3) -0.2405(10) 0.9182(2) 0.0492(17) Uani 1 1 d . . . . .
H3 H 0.580325 -0.389004 0.907696 0.059 Uiso 1 1 calc R U . . .
B4 B 0.5945(3) -0.1586(11) 0.9789(2) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.590423 -0.252987 1.008082 0.067 Uiso 1 1 calc R U . . .
B5 B 0.5702(3) 0.0736(10) 0.9719(3) 0.0531(18) Uani 1 1 d . . . . .
H5 H 0.550056 0.130123 0.996724 0.064 Uiso 1 1 calc R U . . .
B6 B 0.5494(3) 0.1356(10) 0.9072(3) 0.0546(19) Uani 1 1 d . . . . .
H6 H 0.516107 0.231795 0.890250 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6281(2) -0.0993(8) 0.89790(19) 0.0439(14) Uani 1 1 d . . . . .
B8 B 0.6508(3) -0.1638(11) 0.9603(2) 0.0522(18) Uani 1 1 d . . . . .
H8 H 0.683818 -0.261165 0.977079 0.063 Uiso 1 1 calc R U . . .
B9 B 0.6392(3) 0.0334(10) 0.9938(2) 0.0524(18) Uani 1 1 d . . . . .
H9 H 0.664501 0.064519 1.032611 0.063 Uiso 1 1 calc R U . . .
B10 B 0.6113(3) 0.2140(11) 0.9494(2) 0.0514(18) Uani 1 1 d . . . . .
H10 H 0.618740 0.362851 0.959781 0.062 Uiso 1 1 calc R U . . .
B11 B 0.6055(3) 0.1307(10) 0.8886(2) 0.0486(17) Uani 1 1 d . . . . .
H11 H 0.609312 0.224170 0.859104 0.058 Uiso 1 1 calc R U . . .
B12 B 0.6610(3) 0.0675(10) 0.9417(2) 0.0513(18) Uani 1 1 d . . . . .
H12 H 0.700778 0.120086 0.946237 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4887(2) -0.1746(8) 0.9179(2) 0.0472(15) Uani 1 1 d . . . . .
C14 C 0.4424(2) -0.0755(9) 0.8966(2) 0.0494(15) Uani 1 1 d . . . . .
H14 H 0.444215 0.047835 0.886628 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3923(2) -0.1551(8) 0.8896(2) 0.0470(14) Uani 1 1 d . . . . .
C16 C 0.3906(3) -0.3399(9) 0.9062(2) 0.0603(17) Uani 1 1 d . . . . .
H16 H 0.358239 -0.394214 0.903083 0.072 Uiso 1 1 calc R U . . .
C17 C 0.4365(3) -0.4417(9) 0.9272(2) 0.0616(17) Uani 1 1 d . . . . .
H17 H 0.434721 -0.565024 0.937225 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4851(3) -0.3618(9) 0.9333(2) 0.0563(16) Uani 1 1 d . . . . .
H18 H 0.515796 -0.431561 0.947744 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3435(2) -0.0508(10) 0.8629(2) 0.0493(15) Uani 1 1 d . . . . .
O20 O 0.34766(15) 0.1148(7) 0.84903(15) 0.0626(12) Uani 1 1 d . . . . .
O21 O 0.29998(17) -0.1355(6) 0.85326(15) 0.0624(11) Uani 1 1 d . . . . .
C22 C 0.6556(2) -0.1898(9) 0.8650(2) 0.0463(14) Uani 1 1 d . . . . .
C23 C 0.6707(2) -0.0851(8) 0.8314(2) 0.0490(15) Uani 1 1 d . . . . .
H23 H 0.662186 0.041782 0.827332 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6988(2) -0.1677(9) 0.80317(19) 0.0485(15) Uani 1 1 d . . . . .
C25 C 0.7116(2) -0.3594(9) 0.8102(2) 0.0547(16) Uani 1 1 d . . . . .
H25 H 0.730825 -0.415815 0.792287 0.066 Uiso 1 1 calc R U . . .
C26 C 0.6958(2) -0.4639(9) 0.8434(2) 0.0586(16) Uani 1 1 d . . . . .
H26 H 0.703746 -0.591226 0.847414 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6680(2) -0.3792(9) 0.8708(2) 0.0578(17) Uani 1 1 d . . . . .
H27 H 0.657516 -0.450270 0.893347 0.069 Uiso 1 1 calc R U . . .
C28 C 0.7139(2) -0.0577(10) 0.7659(2) 0.0543(16) Uani 1 1 d . . . . .
O29 O 0.69515(18) 0.1044(7) 0.75454(15) 0.0670(12) Uani 1 1 d . . . . .
O30 O 0.74532(17) -0.1363(6) 0.74710(15) 0.0683(13) Uani 1 1 d . . . . .
C31 C 0.1120(2) 0.6391(8) 0.5793(2) 0.0488(15) Uani 1 1 d . . . . .
B32 B 0.1105(3) 0.5587(10) 0.5216(2) 0.0460(17) Uani 1 1 d . . . . .
H32 H 0.100919 0.413575 0.508355 0.055 Uiso 1 1 calc R U . . .
B33 B 0.1708(3) 0.6199(10) 0.5698(2) 0.0504(18) Uani 1 1 d . . . . .
H33 H 0.200801 0.513021 0.587818 0.060 Uiso 1 1 calc R U . . .
B34 B 0.1588(3) 0.8105(10) 0.6038(3) 0.0550(19) Uani 1 1 d . . . . .
H34 H 0.180348 0.828558 0.644205 0.066 Uiso 1 1 calc R U . . .
B35 B 0.0920(3) 0.8710(10) 0.5774(3) 0.057(2) Uani 1 1 d . . . . .
H35 H 0.070282 0.928107 0.600707 0.069 Uiso 1 1 calc R U . . .
B36 B 0.0613(3) 0.7141(10) 0.5260(2) 0.0545(19) Uani 1 1 d . . . . .
H36 H 0.019803 0.670251 0.515957 0.065 Uiso 1 1 calc R U . . .
C37 C 0.1571(2) 0.6952(8) 0.50946(19) 0.0437(14) Uani 1 1 d . . . . .
B38 B 0.1896(3) 0.8463(11) 0.5586(2) 0.0568(19) Uani 1 1 d . . . . .
H38 H 0.231351 0.887444 0.568743 0.068 Uiso 1 1 calc R U . . .
B39 B 0.1393(3) 1.0034(11) 0.5625(3) 0.0561(19) Uani 1 1 d . . . . .
H39 H 0.148270 1.148959 0.575635 0.067 Uiso 1 1 calc R U . . .
B40 B 0.0789(3) 0.9468(11) 0.5141(3) 0.061(2) Uani 1 1 d . . . . .
B41 B 0.0922(3) 0.7515(10) 0.4803(3) 0.0541(18) Uani 1 1 d . . . . .
H41 H 0.071197 0.732335 0.439837 0.065 Uiso 1 1 calc R U . . .
B42 B 0.1402(3) 0.9306(10) 0.5034(3) 0.0536(19) Uani 1 1 d . . . . .
H42 H 0.150332 1.027980 0.477914 0.064 Uiso 1 1 calc R U . . .
C43 C 0.1015(2) 0.4992(8) 0.6155(2) 0.0485(15) Uani 1 1 d . . . . .
C44 C 0.1431(2) 0.4424(8) 0.6580(2) 0.0499(15) Uani 1 1 d . . . . .
H44 H 0.176405 0.495093 0.664551 0.060 Uiso 1 1 calc R U . . .
C45 C 0.1357(2) 0.3076(8) 0.6910(2) 0.0501(15) Uani 1 1 d . . . . .
C46 C 0.0855(3) 0.2338(9) 0.6810(2) 0.0653(18) Uani 1 1 d . . . . .
H46 H 0.079666 0.143538 0.702233 0.078 Uiso 1 1 calc R U . . .
C47 C 0.0446(3) 0.2922(11) 0.6402(3) 0.078(2) Uani 1 1 d . . . . .
H47 H 0.010873 0.244814 0.634557 0.093 Uiso 1 1 calc R U . . .
C48 C 0.0526(3) 0.4221(10) 0.6067(2) 0.0687(19) Uani 1 1 d . . . . .
H48 H 0.024549 0.456697 0.578249 0.082 Uiso 1 1 calc R U . . .
C49 C 0.1811(2) 0.2455(9) 0.7342(2) 0.0519(15) Uani 1 1 d . . . . .
O50 O 0.22385(17) 0.3351(6) 0.74627(14) 0.0633(12) Uani 1 1 d . . . . .
O51 O 0.17454(16) 0.1016(6) 0.75808(15) 0.0650(12) Uani 1 1 d . . . . .
C52 C 0.1888(2) 0.6107(9) 0.4794(2) 0.0484(15) Uani 1 1 d . . . . .
C53 C 0.2002(2) 0.7092(9) 0.44184(19) 0.0501(15) Uani 1 1 d . . . . .
H53 H 0.189007 0.832892 0.435012 0.060 Uiso 1 1 calc R U . . .
C54 C 0.2282(2) 0.6241(9) 0.4145(2) 0.0485(15) Uani 1 1 d . . . . .
C55 C 0.2443(2) 0.4387(9) 0.4238(2) 0.0593(17) Uani 1 1 d . . . . .
H55 H 0.263228 0.381787 0.405665 0.071 Uiso 1 1 calc R U . . .
C56 C 0.2322(3) 0.3403(9) 0.4600(2) 0.0634(18) Uani 1 1 d . . . . .
H56 H 0.241975 0.214833 0.465489 0.076 Uiso 1 1 calc R U . . .
C57 C 0.2056(3) 0.4241(9) 0.4883(2) 0.0644(18) Uani 1 1 d . . . . .
H57 H 0.198870 0.356205 0.513512 0.077 Uiso 1 1 calc R U . . .
C58 C 0.2398(2) 0.7331(11) 0.3735(2) 0.0540(16) Uani 1 1 d . . . . .
O59 O 0.22205(17) 0.8966(6) 0.36360(14) 0.0619(12) Uani 1 1 d . . . . .
O60 O 0.26595(17) 0.6445(6) 0.35051(14) 0.0630(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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'
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 Cu2 173.69(14) . . ?
O20 Cu1 O1 94.07(19) . . ?
O20 Cu1 Cu2 83.59(13) . . ?
O29 Cu1 O1 98.4(2) 2_656 . ?
O29 Cu1 Cu2 87.44(13) 2_656 . ?
O29 Cu1 O20 88.72(19) 2_656 . ?
O50 Cu1 O1 97.35(19) . . ?
O50 Cu1 Cu2 85.22(13) . . ?
O50 Cu1 O20 168.46(19) . . ?
O50 Cu1 O29 88.00(18) . 2_656 ?
O60 Cu1 O1 91.85(19) 4_566 . ?
O60 Cu1 Cu2 82.35(12) 4_566 . ?
O60 Cu1 O20 90.83(18) 4_566 . ?
O60 Cu1 O29 169.77(18) 4_566 2_656 ?
O60 Cu1 O50 90.43(18) 4_566 . ?
Cu1 O1 H1 129.0 . . ?
C2 O1 Cu1 122.7(7) . . ?
C2 O1 H1 103.5 . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
B3 C1 B2 62.4(3) . . ?
B3 C1 B4 62.2(4) . . ?
B3 C1 B5 112.5(5) . . ?
B3 C1 B6 113.1(4) . . ?
B4 C1 B2 113.3(4) . . ?
B5 C1 B2 112.6(5) . . ?
B5 C1 B4 61.5(4) . . ?
B5 C1 B6 62.1(4) . . ?
B6 C1 B2 61.8(4) . . ?
B6 C1 B4 112.8(5) . . ?
C13 C1 B2 117.8(4) . . ?
C13 C1 B3 115.9(5) . . ?
C13 C1 B4 117.9(5) . . ?
C13 C1 B5 121.4(4) . . ?
C13 C1 B6 121.0(5) . . ?
O2 Cu2 Cu1 170.88(16) . . ?
O21 Cu2 Cu1 84.71(13) . . ?
O21 Cu2 O2 96.1(2) . . ?
O21 Cu2 O30 85.90(18) . 2_656 ?
O21 Cu2 O51 167.47(18) . . ?
O21 Cu2 O59 91.01(18) . 4_566 ?
O30 Cu2 Cu1 81.40(13) 2_656 . ?
O30 Cu2 O2 89.6(2) 2_656 . ?
O51 Cu2 Cu1 83.14(13) . . ?
O51 Cu2 O2 95.40(19) . . ?
O51 Cu2 O30 89.24(18) . 2_656 ?
O59 Cu2 Cu1 86.58(13) 4_566 . ?
O59 Cu2 O2 102.5(2) 4_566 . ?
O59 Cu2 O30 167.81(18) 4_566 2_656 ?
O59 Cu2 O51 91.33(18) 4_566 . ?
Cu2 O2 H2D 117.1 . . ?
Cu2 O2 H2E 116.2 . . ?
H2D O2 H2E 97.1 . . ?
C1 B2 H2 125.4 . . ?
C1 B2 B3 57.7(3) . . ?
C1 B2 B6 59.0(3) . . ?
C1 B2 B11 105.2(5) . . ?
B3 B2 H2 122.1 . . ?
B3 B2 B6 107.0(4) . . ?
B6 B2 H2 122.2 . . ?
C7 B2 C1 101.8(4) . . ?
C7 B2 H2 124.4 . . ?
C7 B2 B3 58.5(3) . . ?
C7 B2 B6 105.7(5) . . ?
C7 B2 B11 60.1(4) . . ?
B11 B2 H2 121.6 . . ?
B11 B2 B3 108.1(5) . . ?
B11 B2 B6 59.7(4) . . ?
C1 B3 B2 59.9(3) . . ?
C1 B3 H3 123.6 . . ?
C1 B3 B4 59.9(4) . . ?
C1 B3 C7 103.8(5) . . ?
C1 B3 B8 106.2(5) . . ?
B2 B3 H3 120.7 . . ?
B2 B3 B8 108.5(5) . . ?
B4 B3 B2 109.4(5) . . ?
B4 B3 H3 121.5 . . ?
B4 B3 B8 59.6(4) . . ?
C7 B3 B2 58.9(3) . . ?
C7 B3 H3 124.5 . . ?
C7 B3 B4 105.8(5) . . ?
C7 B3 B8 59.2(3) . . ?
B8 B3 H3 122.0 . . ?
C1 B4 B3 57.9(3) . . ?
C1 B4 H4 124.3 . . ?
C1 B4 B5 59.1(4) . . ?
C1 B4 B8 105.4(4) . . ?
C1 B4 B9 105.8(5) . . ?
B3 B4 H4 121.9 . . ?
B3 B4 B9 108.4(5) . . ?
B5 B4 B3 107.0(5) . . ?
B5 B4 H4 121.9 . . ?
B5 B4 B9 59.9(4) . . ?
B8 B4 B3 60.5(4) . . ?
B8 B4 H4 121.8 . . ?
B8 B4 B5 108.0(5) . . ?
B8 B4 B9 60.4(4) . . ?
B9 B4 H4 121.7 . . ?
C1 B5 B4 59.5(4) . . ?
C1 B5 H5 123.7 . . ?
C1 B5 B6 59.1(4) . . ?
C1 B5 B9 106.4(5) . . ?
C1 B5 B10 105.8(4) . . ?
B4 B5 H5 121.1 . . ?
B4 B5 B6 108.8(5) . . ?
B4 B5 B9 60.3(4) . . ?
B6 B5 H5 121.1 . . ?
B9 B5 H5 121.6 . . ?
B9 B5 B6 109.0(5) . . ?
B10 B5 B4 108.5(5) . . ?
B10 B5 H5 122.0 . . ?
B10 B5 B6 60.2(4) . . ?
B10 B5 B9 60.4(4) . . ?
C1 B6 B2 59.2(3) . . ?
C1 B6 B5 58.8(4) . . ?
C1 B6 H6 124.2 . . ?
C1 B6 B10 105.0(5) . . ?
C1 B6 B11 105.2(5) . . ?
B2 B6 B5 107.8(5) . . ?
B2 B6 H6 121.6 . . ?
B5 B6 H6 121.8 . . ?
B10 B6 B2 107.8(5) . . ?
B10 B6 B5 59.4(4) . . ?
B10 B6 H6 122.4 . . ?
B11 B6 B2 59.5(4) . . ?
B11 B6 B5 107.7(5) . . ?
B11 B6 H6 122.4 . . ?
B11 B6 B10 60.4(4) . . ?
B2 C7 B8 114.3(4) . . ?
B2 C7 B11 61.2(4) . . ?
B2 C7 B12 112.7(5) . . ?
B3 C7 B2 62.6(4) . . ?
B3 C7 B8 62.6(4) . . ?
B3 C7 B11 112.3(4) . . ?
B3 C7 B12 113.0(4) . . ?
B8 C7 B11 113.0(4) . . ?
B8 C7 B12 62.1(4) . . ?
B12 C7 B11 61.8(4) . . ?
C22 C7 B2 119.1(4) . . ?
C22 C7 B3 116.7(5) . . ?
C22 C7 B8 116.2(5) . . ?
C22 C7 B11 121.8(4) . . ?
C22 C7 B12 119.8(4) . . ?
B3 B8 H8 122.3 . . ?
B4 B8 B3 59.9(4) . . ?
B4 B8 H8 122.3 . . ?
B4 B8 B9 60.1(4) . . ?
B4 B8 B12 107.7(5) . . ?
C7 B8 B3 58.2(3) . . ?
C7 B8 B4 105.2(5) . . ?
C7 B8 H8 124.2 . . ?
C7 B8 B9 105.7(5) . . ?
C7 B8 B12 59.0(4) . . ?
B9 B8 B3 107.6(5) . . ?
B9 B8 H8 122.0 . . ?
B12 B8 B3 106.9(5) . . ?
B12 B8 H8 121.9 . . ?
B12 B8 B9 60.0(4) . . ?
B4 B9 B8 59.5(4) . . ?
B4 B9 H9 122.1 . . ?
B4 B9 B10 107.6(5) . . ?
B4 B9 B12 107.2(5) . . ?
B5 B9 B4 59.8(4) . . ?
B5 B9 B8 107.1(5) . . ?
B5 B9 H9 122.3 . . ?
B5 B9 B10 59.7(4) . . ?
B5 B9 B12 106.9(5) . . ?
B8 B9 H9 122.0 . . ?
B8 B9 B12 60.0(4) . . ?
B10 B9 B8 107.6(4) . . ?
B10 B9 H9 121.9 . . ?
B10 B9 B12 59.6(4) . . ?
B12 B9 H9 122.3 . . ?
B5 B10 B6 60.3(4) . . ?
B5 B10 B9 59.9(4) . . ?
B5 B10 H10 122.0 . . ?
B5 B10 B11 107.6(5) . . ?
B5 B10 B12 107.7(5) . . ?
B6 B10 H10 121.7 . . ?
B6 B10 B11 59.3(4) . . ?
B9 B10 B6 108.7(5) . . ?
B9 B10 H10 121.1 . . ?
B9 B10 B11 108.7(5) . . ?
B11 B10 H10 121.9 . . ?
B12 B10 B6 107.8(5) . . ?
B12 B10 B9 60.4(4) . . ?
B12 B10 H10 121.8 . . ?
B12 B10 B11 60.2(4) . . ?
B2 B11 B6 60.8(4) . . ?
B2 B11 B10 108.8(4) . . ?
B2 B11 H11 121.0 . . ?
B2 B11 B12 108.1(5) . . ?
B6 B11 B10 60.3(4) . . ?
B6 B11 H11 121.9 . . ?
B6 B11 B12 108.1(5) . . ?
C7 B11 B2 58.7(4) . . ?
C7 B11 B6 105.4(5) . . ?
C7 B11 B10 104.9(5) . . ?
C7 B11 H11 124.6 . . ?
C7 B11 B12 58.8(4) . . ?
B10 B11 H11 122.2 . . ?
B12 B11 B10 59.6(4) . . ?
B12 B11 H11 121.7 . . ?
C7 B12 B8 58.9(4) . . ?
C7 B12 B9 105.6(5) . . ?
C7 B12 B10 105.8(5) . . ?
C7 B12 B11 59.4(4) . . ?
C7 B12 H12 123.9 . . ?
B8 B12 B9 60.0(4) . . ?
B8 B12 H12 121.5 . . ?
B9 B12 H12 122.1 . . ?
B10 B12 B8 108.1(5) . . ?
B10 B12 B9 60.0(4) . . ?
B10 B12 B11 60.2(4) . . ?
B10 B12 H12 122.1 . . ?
B11 B12 B8 108.4(5) . . ?
B11 B12 B9 108.4(5) . . ?
B11 B12 H12 121.1 . . ?
C14 C13 C1 122.9(5) . . ?
C14 C13 C18 118.1(5) . . ?
C18 C13 C1 119.0(5) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(6) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C19 120.7(6) . . ?
C16 C15 C14 117.9(6) . . ?
C16 C15 C19 121.3(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(6) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
O20 C19 C15 118.3(6) . . ?
O20 C19 O21 123.6(6) . . ?
O21 C19 C15 118.0(6) . . ?
C19 O20 Cu1 123.3(4) . . ?
C19 O21 Cu2 123.7(4) . . ?
C23 C22 C7 121.0(5) . . ?
C23 C22 C27 119.6(5) . . ?
C27 C22 C7 119.3(5) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(6) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 C28 121.1(6) . . ?
C25 C24 C28 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(6) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.7(5) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
O29 C28 C24 119.1(5) . . ?
O29 C28 O30 124.2(5) . . ?
O30 C28 C24 116.7(6) . . ?
C28 O29 Cu1 120.4(4) . 2_656 ?
C28 O30 Cu2 126.4(4) . 2_656 ?
B32 C31 B35 112.3(4) . . ?
B32 C31 B36 61.3(4) . . ?
B33 C31 B32 62.8(3) . . ?
B33 C31 B34 61.9(4) . . ?
B33 C31 B35 111.5(5) . . ?
B33 C31 B36 112.5(4) . . ?
B34 C31 B32 113.3(4) . . ?
B34 C31 B35 60.8(4) . . ?
B34 C31 B36 112.4(5) . . ?
B35 C31 B36 62.4(4) . . ?
C43 C31 B32 118.2(5) . . ?
C43 C31 B33 116.8(5) . . ?
C43 C31 B34 118.1(5) . . ?
C43 C31 B35 121.3(4) . . ?
C43 C31 B36 121.0(5) . . ?
C31 B32 H32 124.3 . . ?
C31 B32 B33 58.1(3) . . ?
C31 B32 B36 59.9(3) . . ?
C31 B32 B41 106.4(5) . . ?
B33 B32 H32 122.5 . . ?
B36 B32 H32 121.4 . . ?
B36 B32 B33 107.6(5) . . ?
C37 B32 C31 102.7(4) . . ?
C37 B32 H32 124.6 . . ?
C37 B32 B33 58.4(3) . . ?
C37 B32 B36 106.1(5) . . ?
C37 B32 B41 58.8(4) . . ?
B41 B32 H32 121.8 . . ?
B41 B32 B33 107.0(5) . . ?
B41 B32 B36 60.7(4) . . ?
C31 B33 B32 59.2(3) . . ?
C31 B33 H33 123.8 . . ?
C31 B33 B34 59.6(4) . . ?
C31 B33 C37 103.8(4) . . ?
C31 B33 B38 107.2(5) . . ?
B32 B33 H33 121.3 . . ?
B34 B33 B32 108.6(5) . . ?
B34 B33 H33 121.5 . . ?
C37 B33 B32 58.7(3) . . ?
C37 B33 H33 123.9 . . ?
C37 B33 B34 106.8(5) . . ?
C37 B33 B38 60.4(4) . . ?
B38 B33 B32 109.3(5) . . ?
B38 B33 H33 120.7 . . ?
B38 B33 B34 60.4(4) . . ?
C31 B34 B33 58.5(4) . . ?
C31 B34 H34 123.8 . . ?
C31 B34 B35 59.9(4) . . ?
C31 B34 B38 105.7(5) . . ?
C31 B34 B39 106.0(5) . . ?
B33 B34 H34 122.0 . . ?
B33 B34 B38 59.6(4) . . ?
B33 B34 B39 107.9(5) . . ?
B35 B34 B33 108.1(5) . . ?
B35 B34 H34 121.1 . . ?
B35 B34 B38 108.8(5) . . ?
B35 B34 B39 59.6(4) . . ?
B38 B34 H34 121.7 . . ?
B39 B34 H34 122.0 . . ?
B39 B34 B38 60.9(4) . . ?
C31 B35 B34 59.3(4) . . ?
C31 B35 H35 123.8 . . ?
C31 B35 B36 59.0(4) . . ?
C31 B35 B39 106.2(5) . . ?
C31 B35 B40 105.9(5) . . ?
B34 B35 H35 120.9 . . ?
B34 B35 B36 108.4(5) . . ?
B34 B35 B40 109.1(5) . . ?
B36 B35 H35 121.7 . . ?
B39 B35 B34 60.6(4) . . ?
B39 B35 H35 121.7 . . ?
B39 B35 B36 108.2(5) . . ?
B39 B35 B40 60.4(4) . . ?
B40 B35 H35 121.8 . . ?
B40 B35 B36 59.8(4) . . ?
C31 B36 B32 58.9(3) . . ?
C31 B36 B35 58.6(4) . . ?
C31 B36 H36 124.3 . . ?
C31 B36 B40 105.6(5) . . ?
C31 B36 B41 104.8(5) . . ?
B32 B36 B35 107.4(5) . . ?
B32 B36 H36 121.6 . . ?
B32 B36 B40 108.4(5) . . ?
B32 B36 B41 59.6(4) . . ?
B35 B36 H36 122.1 . . ?
B40 B36 B35 59.8(4) . . ?
B40 B36 H36 121.7 . . ?
B41 B36 B35 107.2(5) . . ?
B41 B36 H36 122.7 . . ?
B41 B36 B40 60.3(4) . . ?
B32 C37 B38 113.2(4) . . ?
B32 C37 B42 112.6(4) . . ?
B33 C37 B32 62.9(4) . . ?
B33 C37 B38 61.1(4) . . ?
B33 C37 B41 113.2(4) . . ?
B33 C37 B42 111.4(4) . . ?
B41 C37 B32 62.0(4) . . ?
B41 C37 B38 113.2(5) . . ?
B41 C37 B42 62.1(4) . . ?
B42 C37 B38 61.5(4) . . ?
C52 C37 B32 118.5(5) . . ?
C52 C37 B33 117.7(5) . . ?
C52 C37 B38 117.9(5) . . ?
C52 C37 B41 120.0(5) . . ?
C52 C37 B42 120.4(4) . . ?
B33 B38 B34 60.0(4) . . ?
B33 B38 H38 122.0 . . ?
B33 B38 B39 107.1(5) . . ?
B33 B38 B42 107.2(5) . . ?
B34 B38 H38 122.6 . . ?
B34 B38 B39 59.5(4) . . ?
B34 B38 B42 106.9(5) . . ?
C37 B38 B33 58.5(4) . . ?
C37 B38 B34 104.9(5) . . ?
C37 B38 H38 124.3 . . ?
C37 B38 B39 104.6(5) . . ?
C37 B38 B42 59.0(4) . . ?
B39 B38 H38 123.0 . . ?
B42 B38 H38 122.1 . . ?
B42 B38 B39 59.2(4) . . ?
B34 B39 B38 59.6(4) . . ?
B34 B39 H39 122.0 . . ?
B34 B39 B40 108.7(5) . . ?
B35 B39 B34 59.7(4) . . ?
B35 B39 B38 107.8(5) . . ?
B35 B39 H39 121.5 . . ?
B35 B39 B40 60.9(4) . . ?
B35 B39 B42 108.5(5) . . ?
B38 B39 H39 121.8 . . ?
B40 B39 B38 108.7(5) . . ?
B40 B39 H39 120.8 . . ?
B42 B39 B34 107.6(5) . . ?
B42 B39 B38 60.0(4) . . ?
B42 B39 H39 121.7 . . ?
B42 B39 B40 60.3(4) . . ?
B35 B40 B41 107.1(5) . . ?
B36 B40 B35 60.4(4) . . ?
B36 B40 B41 59.6(4) . . ?
B39 B40 B35 58.6(4) . . ?
B39 B40 B36 107.2(5) . . ?
B39 B40 B41 107.0(5) . . ?
B39 B40 B42 59.4(4) . . ?
B42 B40 B35 105.9(5) . . ?
B42 B40 B36 107.0(5) . . ?
B42 B40 B41 59.6(4) . . ?
B32 B41 B36 59.7(4) . . ?
B32 B41 B40 108.2(5) . . ?
B32 B41 H41 121.5 . . ?
B32 B41 B42 108.2(5) . . ?
B36 B41 B40 60.0(4) . . ?
B36 B41 H41 122.6 . . ?
C37 B41 B32 59.1(3) . . ?
C37 B41 B36 105.6(5) . . ?
C37 B41 B40 106.4(5) . . ?
C37 B41 H41 123.5 . . ?
C37 B41 B42 59.6(4) . . ?
B40 B41 H41 121.9 . . ?
B42 B41 B36 107.6(5) . . ?
B42 B41 B40 59.9(4) . . ?
B42 B41 H41 121.5 . . ?
C37 B42 B38 59.5(4) . . ?
C37 B42 B39 106.2(5) . . ?
C37 B42 B40 105.8(5) . . ?
C37 B42 B41 58.2(4) . . ?
C37 B42 H42 124.1 . . ?
B38 B42 B40 109.3(5) . . ?
B38 B42 H42 120.7 . . ?
B39 B42 B38 60.8(4) . . ?
B39 B42 B40 60.3(4) . . ?
B39 B42 B41 108.5(5) . . ?
B39 B42 H42 121.7 . . ?
B40 B42 H42 121.5 . . ?
B41 B42 B38 108.3(5) . . ?
B41 B42 B40 60.6(4) . . ?
B41 B42 H42 121.7 . . ?
C44 C43 C31 119.5(5) . . ?
C48 C43 C31 121.9(5) . . ?
C48 C43 C44 118.6(5) . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.3(5) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C49 119.6(5) . . ?
C46 C45 C44 118.2(6) . . ?
C46 C45 C49 122.1(5) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(6) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.9(6) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 120.3(6) . . ?
C43 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
O50 C49 C45 119.8(6) . . ?
O50 C49 O51 123.0(6) . . ?
O51 C49 C45 117.3(6) . . ?
C49 O50 Cu1 123.3(4) . . ?
C49 O51 Cu2 124.3(4) . . ?
C53 C52 C37 122.7(5) . . ?
C53 C52 C57 118.4(5) . . ?
C57 C52 C37 118.9(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(6) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C58 119.7(6) . . ?
C55 C54 C53 120.2(5) . . ?
C55 C54 C58 120.1(5) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.4(5) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.1(6) . . ?
C57 C56 H56 119.4 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.3(5) . . ?
C56 C57 H57 119.8 . . ?
O59 C58 C54 119.0(5) . . ?
O59 C58 O60 125.4(5) . . ?
O60 C58 C54 115.5(6) . . ?
C58 O59 Cu2 120.2(4) . 4_565 ?
C58 O60 Cu1 125.0(4) . 4_565 ?
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 2.154(5) . ?
Cu1 Cu2 2.6207(12) . ?
Cu1 O20 1.979(4) . ?
Cu1 O29 1.972(4) 2_656 ?
Cu1 O50 1.967(4) . ?
Cu1 O60 1.952(4) 4_566 ?
O1 H1 0.8603 . ?
O1 C2 1.5172 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 B2 1.733(7) . ?
C1 B3 1.694(8) . ?
C1 B4 1.731(9) . ?
C1 B5 1.724(9) . ?
C1 B6 1.729(9) . ?
C1 C13 1.516(8) . ?
Cu2 O2 2.159(5) . ?
Cu2 O21 1.954(4) . ?
Cu2 O30 1.985(4) 2_656 ?
Cu2 O51 1.982(4) . ?
Cu2 O59 1.962(4) 4_566 ?
O2 H2D 0.9991 . ?
O2 H2E 0.9964 . ?
B2 H2 1.1000 . ?
B2 B3 1.775(9) . ?
B2 B6 1.779(10) . ?
B2 C7 1.712(8) . ?
B2 B11 1.756(10) . ?
B3 H3 1.1000 . ?
B3 B4 1.770(9) . ?
B3 C7 1.704(8) . ?
B3 B8 1.781(10) . ?
B4 H4 1.1000 . ?
B4 B5 1.765(10) . ?
B4 B8 1.765(9) . ?
B4 B9 1.775(10) . ?
B5 H5 1.1000 . ?
B5 B6 1.780(9) . ?
B5 B9 1.768(10) . ?
B5 B10 1.764(9) . ?
B6 H6 1.1000 . ?
B6 B10 1.777(10) . ?
B6 B11 1.760(9) . ?
C7 B8 1.723(8) . ?
C7 B11 1.737(9) . ?
C7 B12 1.727(9) . ?
C7 C22 1.516(7) . ?
B8 H8 1.1000 . ?
B8 B9 1.781(10) . ?
B8 B12 1.780(10) . ?
B9 H9 1.1000 . ?
B9 B10 1.776(10) . ?
B9 B12 1.782(8) . ?
B10 H10 1.1000 . ?
B10 B11 1.779(9) . ?
B10 B12 1.767(9) . ?
B11 H11 1.1000 . ?
B11 B12 1.778(10) . ?
B12 H12 1.1000 . ?
C13 C14 1.378(7) . ?
C13 C18 1.417(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.411(7) . ?
C15 C16 1.404(8) . ?
C15 C19 1.473(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(8) . ?
C18 H18 0.9300 . ?
C19 O20 1.261(7) . ?
C19 O21 1.263(7) . ?
C22 C23 1.376(7) . ?
C22 C27 1.386(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.404(7) . ?
C24 C25 1.406(8) . ?
C24 C28 1.477(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(7) . ?
C27 H27 0.9300 . ?
C28 O29 1.257(7) . ?
C28 O30 1.274(7) . ?
C31 B32 1.721(8) . ?
C31 B33 1.701(8) . ?
C31 B34 1.721(9) . ?
C31 B35 1.732(9) . ?
C31 B36 1.739(9) . ?
C31 C43 1.523(7) . ?
B32 H32 1.1000 . ?
B32 B33 1.782(9) . ?
B32 B36 1.762(9) . ?
B32 C37 1.711(8) . ?
B32 B41 1.761(10) . ?
B33 H33 1.1000 . ?
B33 B34 1.759(10) . ?
B33 C37 1.706(8) . ?
B33 B38 1.752(10) . ?
B34 H34 1.1000 . ?
B34 B35 1.748(10) . ?
B34 B38 1.766(9) . ?
B34 B39 1.764(10) . ?
B35 H35 1.1000 . ?
B35 B36 1.797(10) . ?
B35 B39 1.746(10) . ?
B35 B40 1.787(10) . ?
B36 H36 1.1000 . ?
B36 B40 1.787(11) . ?
B36 B41 1.779(9) . ?
C37 B38 1.740(9) . ?
C37 B41 1.706(9) . ?
C37 B42 1.731(9) . ?
C37 C52 1.521(7) . ?
B38 H38 1.1000 . ?
B38 B39 1.790(10) . ?
B38 B42 1.776(10) . ?
B39 H39 1.1000 . ?
B39 B40 1.779(11) . ?
B39 B42 1.762(9) . ?
B40 B41 1.792(10) . ?
B40 B42 1.780(10) . ?
B41 H41 1.1000 . ?
B41 B42 1.774(10) . ?
B42 H42 1.1000 . ?
C43 C44 1.395(7) . ?
C43 C48 1.368(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.402(7) . ?
C45 C46 1.387(8) . ?
C45 C49 1.471(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.360(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(8) . ?
C48 H48 0.9300 . ?
C49 O50 1.257(7) . ?
C49 O51 1.273(7) . ?
C52 C53 1.392(7) . ?
C52 C57 1.399(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.391(7) . ?
C54 C55 1.387(8) . ?
C54 C58 1.515(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.370(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.380(8) . ?
C57 H57 0.9300 . ?
C58 O59 1.254(7) . ?
C58 O60 1.276(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 B2 B3 B4 -35.1(4) . . . . ?
C1 B2 B3 C7 -132.2(5) . . . . ?
C1 B2 B3 B8 -98.5(5) . . . . ?
C1 B2 B6 B5 34.4(4) . . . . ?
C1 B2 B6 B10 97.2(5) . . . . ?
C1 B2 B6 B11 134.8(5) . . . . ?
C1 B2 C7 B3 39.8(4) . . . . ?
C1 B2 C7 B8 3.1(6) . . . . ?
C1 B2 C7 B11 -100.8(5) . . . . ?
C1 B2 C7 B12 -65.3(5) . . . . ?
C1 B2 C7 C22 146.7(5) . . . . ?
C1 B2 B11 B6 -39.0(4) . . . . ?
C1 B2 B11 C7 95.1(4) . . . . ?
C1 B2 B11 B10 -1.2(6) . . . . ?
C1 B2 B11 B12 61.9(5) . . . . ?
C1 B3 B4 B5 -34.2(4) . . . . ?
C1 B3 B4 B8 -135.6(5) . . . . ?
C1 B3 B4 B9 -97.4(5) . . . . ?
C1 B3 C7 B2 -41.3(4) . . . . ?
C1 B3 C7 B8 100.9(5) . . . . ?
C1 B3 C7 B11 -4.3(6) . . . . ?
C1 B3 C7 B12 63.3(6) . . . . ?
C1 B3 C7 C22 -151.9(5) . . . . ?
C1 B3 B8 B4 39.1(4) . . . . ?
C1 B3 B8 C7 -96.7(5) . . . . ?
C1 B3 B8 B9 1.3(6) . . . . ?
C1 B3 B8 B12 -61.9(5) . . . . ?
C1 B4 B5 B6 -33.9(4) . . . . ?
C1 B4 B5 B9 -135.5(4) . . . . ?
C1 B4 B5 B10 -97.9(5) . . . . ?
C1 B4 B8 B3 -37.9(5) . . . . ?
C1 B4 B8 C7 0.0(7) . . . . ?
C1 B4 B8 B9 99.7(5) . . . . ?
C1 B4 B8 B12 61.8(6) . . . . ?
C1 B4 B9 B5 38.6(4) . . . . ?
C1 B4 B9 B8 -99.0(5) . . . . ?
C1 B4 B9 B10 1.5(6) . . . . ?
C1 B4 B9 B12 -61.2(6) . . . . ?
C1 B5 B6 B2 -34.6(4) . . . . ?
C1 B5 B6 B10 -135.2(5) . . . . ?
C1 B5 B6 B11 -97.4(5) . . . . ?
C1 B5 B9 B4 -39.0(4) . . . . ?
C1 B5 B9 B8 -1.6(6) . . . . ?
C1 B5 B9 B10 99.2(5) . . . . ?
C1 B5 B9 B12 61.4(6) . . . . ?
C1 B5 B10 B6 39.0(4) . . . . ?
C1 B5 B10 B9 -100.2(5) . . . . ?
C1 B5 B10 B11 1.7(6) . . . . ?
C1 B5 B10 B12 -61.8(6) . . . . ?
C1 B6 B10 B5 -38.7(4) . . . . ?
C1 B6 B10 B9 -1.9(5) . . . . ?
C1 B6 B10 B11 99.1(5) . . . . ?
C1 B6 B10 B12 62.0(5) . . . . ?
C1 B6 B11 B2 39.2(4) . . . . ?
C1 B6 B11 C7 -0.3(6) . . . . ?
C1 B6 B11 B10 -98.9(5) . . . . ?
C1 B6 B11 B12 -61.9(6) . . . . ?
C1 C13 C14 C15 -179.9(5) . . . . ?
C1 C13 C18 C17 179.3(5) . . . . ?
B2 C1 B3 B4 141.2(5) . . . . ?
B2 C1 B3 C7 40.8(4) . . . . ?
B2 C1 B3 B8 102.3(5) . . . . ?
B2 C1 B4 B3 -37.2(5) . . . . ?
B2 C1 B4 B5 104.0(5) . . . . ?
B2 C1 B4 B8 2.0(7) . . . . ?
B2 C1 B4 B9 65.0(6) . . . . ?
B2 C1 B5 B4 -105.1(5) . . . . ?
B2 C1 B5 B6 36.9(5) . . . . ?
B2 C1 B5 B9 -65.7(6) . . . . ?
B2 C1 B5 B10 -2.6(6) . . . . ?
B2 C1 B6 B5 -141.0(5) . . . . ?
B2 C1 B6 B10 -102.1(5) . . . . ?
B2 C1 B6 B11 -39.3(4) . . . . ?
B2 C1 C13 C14 -73.5(7) . . . . ?
B2 C1 C13 C18 107.1(6) . . . . ?
B2 B3 B4 C1 35.1(4) . . . . ?
B2 B3 B4 B5 0.9(6) . . . . ?
B2 B3 B4 B8 -100.5(5) . . . . ?
B2 B3 B4 B9 -62.4(6) . . . . ?
B2 B3 C7 B8 142.2(5) . . . . ?
B2 B3 C7 B11 37.0(4) . . . . ?
B2 B3 C7 B12 104.6(5) . . . . ?
B2 B3 C7 C22 -110.7(5) . . . . ?
B2 B3 B8 B4 102.1(5) . . . . ?
B2 B3 B8 C7 -33.6(4) . . . . ?
B2 B3 B8 B9 64.3(5) . . . . ?
B2 B3 B8 B12 1.1(6) . . . . ?
B2 B6 B10 B5 -100.6(5) . . . . ?
B2 B6 B10 B9 -63.9(5) . . . . ?
B2 B6 B10 B11 37.2(4) . . . . ?
B2 B6 B10 B12 0.1(6) . . . . ?
B2 B6 B11 C7 -39.5(4) . . . . ?
B2 B6 B11 B10 -138.1(5) . . . . ?
B2 B6 B11 B12 -101.1(5) . . . . ?
B2 C7 B8 B3 36.7(5) . . . . ?
B2 C7 B8 B4 -2.0(7) . . . . ?
B2 C7 B8 B9 -64.6(6) . . . . ?
B2 C7 B8 B12 -103.9(5) . . . . ?
B2 C7 B11 B6 40.5(4) . . . . ?
B2 C7 B11 B10 103.2(5) . . . . ?
B2 C7 B11 B12 142.5(4) . . . . ?
B2 C7 B12 B8 106.4(5) . . . . ?
B2 C7 B12 B9 67.2(6) . . . . ?
B2 C7 B12 B10 4.6(6) . . . . ?
B2 C7 B12 B11 -35.3(4) . . . . ?
B2 C7 C22 C23 82.2(7) . . . . ?
B2 C7 C22 C27 -101.0(6) . . . . ?
B2 B11 B12 C7 33.1(4) . . . . ?
B2 B11 B12 B8 -0.8(6) . . . . ?
B2 B11 B12 B9 -64.4(6) . . . . ?
B2 B11 B12 B10 -101.6(5) . . . . ?
B3 C1 B2 B6 -141.5(5) . . . . ?
B3 C1 B2 C7 -40.2(4) . . . . ?
B3 C1 B2 B11 -102.1(5) . . . . ?
B3 C1 B4 B5 141.2(5) . . . . ?
B3 C1 B4 B8 39.2(5) . . . . ?
B3 C1 B4 B9 102.2(5) . . . . ?
B3 C1 B5 B4 -36.9(4) . . . . ?
B3 C1 B5 B6 105.1(5) . . . . ?
B3 C1 B5 B9 2.5(6) . . . . ?
B3 C1 B5 B10 65.6(6) . . . . ?
B3 C1 B6 B2 36.8(5) . . . . ?
B3 C1 B6 B5 -104.2(5) . . . . ?
B3 C1 B6 B10 -65.2(5) . . . . ?
B3 C1 B6 B11 -2.5(6) . . . . ?
B3 C1 C13 C14 -144.5(5) . . . . ?
B3 C1 C13 C18 36.2(7) . . . . ?
B3 B2 B6 C1 -33.4(4) . . . . ?
B3 B2 B6 B5 1.0(6) . . . . ?
B3 B2 B6 B10 63.8(5) . . . . ?
B3 B2 B6 B11 101.4(5) . . . . ?
B3 B2 C7 B8 -36.7(5) . . . . ?
B3 B2 C7 B11 -140.6(5) . . . . ?
B3 B2 C7 B12 -105.1(5) . . . . ?
B3 B2 C7 C22 106.9(6) . . . . ?
B3 B2 B11 B6 -99.5(5) . . . . ?
B3 B2 B11 C7 34.7(4) . . . . ?
B3 B2 B11 B10 -61.7(6) . . . . ?
B3 B2 B11 B12 1.5(6) . . . . ?
B3 B4 B5 C1 33.7(4) . . . . ?
B3 B4 B5 B6 -0.2(6) . . . . ?
B3 B4 B5 B9 -101.8(5) . . . . ?
B3 B4 B5 B10 -64.2(6) . . . . ?
B3 B4 B8 C7 37.9(4) . . . . ?
B3 B4 B8 B9 137.6(5) . . . . ?
B3 B4 B8 B12 99.7(5) . . . . ?
B3 B4 B9 B5 99.4(5) . . . . ?
B3 B4 B9 B8 -38.2(5) . . . . ?
B3 B4 B9 B10 62.3(6) . . . . ?
B3 B4 B9 B12 -0.5(7) . . . . ?
B3 C7 B8 B4 -38.7(5) . . . . ?
B3 C7 B8 B9 -101.3(5) . . . . ?
B3 C7 B8 B12 -140.5(5) . . . . ?
B3 C7 B11 B2 -37.5(4) . . . . ?
B3 C7 B11 B6 3.0(6) . . . . ?
B3 C7 B11 B10 65.7(6) . . . . ?
B3 C7 B11 B12 105.0(5) . . . . ?
B3 C7 B12 B8 37.8(5) . . . . ?
B3 C7 B12 B9 -1.4(6) . . . . ?
B3 C7 B12 B10 -64.0(6) . . . . ?
B3 C7 B12 B11 -103.9(5) . . . . ?
B3 C7 C22 C23 154.2(5) . . . . ?
B3 C7 C22 C27 -29.1(7) . . . . ?
B3 B8 B9 B4 37.7(4) . . . . ?
B3 B8 B9 B5 0.2(6) . . . . ?
B3 B8 B9 B10 -62.6(6) . . . . ?
B3 B8 B9 B12 -99.7(5) . . . . ?
B3 B8 B12 C7 -34.4(4) . . . . ?
B3 B8 B12 B9 101.0(5) . . . . ?
B3 B8 B12 B10 63.6(5) . . . . ?
B3 B8 B12 B11 -0.2(6) . . . . ?
B4 C1 B2 B3 37.1(5) . . . . ?
B4 C1 B2 B6 -104.4(5) . . . . ?
B4 C1 B2 C7 -3.1(6) . . . . ?
B4 C1 B2 B11 -65.0(6) . . . . ?
B4 C1 B3 B2 -141.2(5) . . . . ?
B4 C1 B3 C7 -100.4(5) . . . . ?
B4 C1 B3 B8 -38.9(4) . . . . ?
B4 C1 B5 B6 142.0(5) . . . . ?
B4 C1 B5 B9 39.4(4) . . . . ?
B4 C1 B5 B10 102.5(5) . . . . ?
B4 C1 B6 B2 105.1(5) . . . . ?
B4 C1 B6 B5 -35.9(4) . . . . ?
B4 C1 B6 B10 3.0(6) . . . . ?
B4 C1 B6 B11 65.8(6) . . . . ?
B4 C1 C13 C14 144.8(5) . . . . ?
B4 C1 C13 C18 -34.6(7) . . . . ?
B4 B3 C7 B2 -103.5(5) . . . . ?
B4 B3 C7 B8 38.7(5) . . . . ?
B4 B3 C7 B11 -66.5(6) . . . . ?
B4 B3 C7 B12 1.1(6) . . . . ?
B4 B3 C7 C22 145.9(5) . . . . ?
B4 B3 B8 C7 -135.7(5) . . . . ?
B4 B3 B8 B9 -37.8(4) . . . . ?
B4 B3 B8 B12 -101.0(5) . . . . ?
B4 B5 B6 C1 34.1(4) . . . . ?
B4 B5 B6 B2 -0.5(6) . . . . ?
B4 B5 B6 B10 -101.1(5) . . . . ?
B4 B5 B6 B11 -63.3(6) . . . . ?
B4 B5 B9 B8 37.4(4) . . . . ?
B4 B5 B9 B10 138.2(5) . . . . ?
B4 B5 B9 B12 100.4(5) . . . . ?
B4 B5 B10 B6 101.5(5) . . . . ?
B4 B5 B10 B9 -37.6(5) . . . . ?
B4 B5 B10 B11 64.2(6) . . . . ?
B4 B5 B10 B12 0.7(6) . . . . ?
B4 B8 B9 B5 -37.5(4) . . . . ?
B4 B8 B9 B10 -100.4(5) . . . . ?
B4 B8 B9 B12 -137.5(5) . . . . ?
B4 B8 B12 C7 -97.4(5) . . . . ?
B4 B8 B12 B9 37.9(5) . . . . ?
B4 B8 B12 B10 0.5(6) . . . . ?
B4 B8 B12 B11 -63.2(5) . . . . ?
B4 B9 B10 B5 37.2(4) . . . . ?
B4 B9 B10 B6 0.3(6) . . . . ?
B4 B9 B10 B11 -62.8(6) . . . . ?
B4 B9 B10 B12 -100.0(5) . . . . ?
B4 B9 B12 C7 1.1(6) . . . . ?
B4 B9 B12 B8 -37.6(5) . . . . ?
B4 B9 B12 B10 100.6(5) . . . . ?
B4 B9 B12 B11 63.4(6) . . . . ?
B5 C1 B2 B3 104.5(5) . . . . ?
B5 C1 B2 B6 -37.0(5) . . . . ?
B5 C1 B2 C7 64.3(6) . . . . ?
B5 C1 B2 B11 2.4(6) . . . . ?
B5 C1 B3 B2 -104.6(5) . . . . ?
B5 C1 B3 B4 36.6(5) . . . . ?
B5 C1 B3 C7 -63.8(5) . . . . ?
B5 C1 B3 B8 -2.4(6) . . . . ?
B5 C1 B4 B3 -141.2(5) . . . . ?
B5 C1 B4 B8 -102.0(5) . . . . ?
B5 C1 B4 B9 -39.1(4) . . . . ?
B5 C1 B6 B2 141.0(5) . . . . ?
B5 C1 B6 B10 39.0(4) . . . . ?
B5 C1 B6 B11 101.7(5) . . . . ?
B5 C1 C13 C14 72.8(7) . . . . ?
B5 C1 C13 C18 -106.5(6) . . . . ?
B5 B4 B8 B3 -99.8(5) . . . . ?
B5 B4 B8 C7 -61.9(6) . . . . ?
B5 B4 B8 B9 37.8(5) . . . . ?
B5 B4 B8 B12 -0.1(6) . . . . ?
B5 B4 B9 B8 -137.6(5) . . . . ?
B5 B4 B9 B10 -37.1(4) . . . . ?
B5 B4 B9 B12 -99.9(5) . . . . ?
B5 B6 B10 B9 36.7(4) . . . . ?
B5 B6 B10 B11 137.8(5) . . . . ?
B5 B6 B10 B12 100.7(5) . . . . ?
B5 B6 B11 B2 100.7(5) . . . . ?
B5 B6 B11 C7 61.2(6) . . . . ?
B5 B6 B11 B10 -37.4(5) . . . . ?
B5 B6 B11 B12 -0.4(7) . . . . ?
B5 B9 B10 B6 -36.9(4) . . . . ?
B5 B9 B10 B11 -99.9(5) . . . . ?
B5 B9 B10 B12 -137.2(5) . . . . ?
B5 B9 B12 C7 -61.7(6) . . . . ?
B5 B9 B12 B8 -100.4(5) . . . . ?
B5 B9 B12 B10 37.8(5) . . . . ?
B5 B9 B12 B11 0.6(7) . . . . ?
B5 B10 B11 B2 -0.3(6) . . . . ?
B5 B10 B11 B6 37.7(5) . . . . ?
B5 B10 B11 C7 -61.7(6) . . . . ?
B5 B10 B11 B12 -100.7(5) . . . . ?
B5 B10 B12 C7 61.0(5) . . . . ?
B5 B10 B12 B8 -0.8(6) . . . . ?
B5 B10 B12 B9 -38.1(5) . . . . ?
B5 B10 B12 B11 100.5(5) . . . . ?
B6 C1 B2 B3 141.5(5) . . . . ?
B6 C1 B2 C7 101.3(5) . . . . ?
B6 C1 B2 B11 39.4(5) . . . . ?
B6 C1 B3 B2 -36.6(5) . . . . ?
B6 C1 B3 B4 104.6(5) . . . . ?
B6 C1 B3 C7 4.2(6) . . . . ?
B6 C1 B3 B8 65.6(5) . . . . ?
B6 C1 B4 B3 -105.0(5) . . . . ?
B6 C1 B4 B5 36.2(4) . . . . ?
B6 C1 B4 B8 -65.9(6) . . . . ?
B6 C1 B4 B9 -2.9(6) . . . . ?
B6 C1 B5 B4 -142.0(5) . . . . ?
B6 C1 B5 B9 -102.6(5) . . . . ?
B6 C1 B5 B10 -39.5(4) . . . . ?
B6 C1 C13 C14 -1.3(7) . . . . ?
B6 C1 C13 C18 179.4(5) . . . . ?
B6 B2 B3 C1 33.9(4) . . . . ?
B6 B2 B3 B4 -1.2(6) . . . . ?
B6 B2 B3 C7 -98.3(5) . . . . ?
B6 B2 B3 B8 -64.6(5) . . . . ?
B6 B2 C7 B3 100.6(5) . . . . ?
B6 B2 C7 B8 63.9(6) . . . . ?
B6 B2 C7 B11 -40.0(4) . . . . ?
B6 B2 C7 B12 -4.5(5) . . . . ?
B6 B2 C7 C22 -152.6(5) . . . . ?
B6 B2 B11 C7 134.2(5) . . . . ?
B6 B2 B11 B10 37.8(5) . . . . ?
B6 B2 B11 B12 101.0(5) . . . . ?
B6 B5 B9 B4 -101.3(5) . . . . ?
B6 B5 B9 B8 -63.9(6) . . . . ?
B6 B5 B9 B10 36.9(5) . . . . ?
B6 B5 B9 B12 -0.9(7) . . . . ?
B6 B5 B10 B9 -139.1(5) . . . . ?
B6 B5 B10 B11 -37.3(5) . . . . ?
B6 B5 B10 B12 -100.8(5) . . . . ?
B6 B10 B11 B2 -38.0(5) . . . . ?
B6 B10 B11 C7 -99.5(5) . . . . ?
B6 B10 B11 B12 -138.5(5) . . . . ?
B6 B10 B12 C7 -2.7(6) . . . . ?
B6 B10 B12 B8 -64.5(5) . . . . ?
B6 B10 B12 B9 -101.8(5) . . . . ?
B6 B10 B12 B11 36.8(4) . . . . ?
B6 B11 B12 C7 97.4(5) . . . . ?
B6 B11 B12 B8 63.5(6) . . . . ?
B6 B11 B12 B9 -0.1(7) . . . . ?
B6 B11 B12 B10 -37.3(5) . . . . ?
C7 B2 B3 C1 132.2(5) . . . . ?
C7 B2 B3 B4 97.1(5) . . . . ?
C7 B2 B3 B8 33.7(4) . . . . ?
C7 B2 B6 C1 -94.6(4) . . . . ?
C7 B2 B6 B5 -60.2(5) . . . . ?
C7 B2 B6 B10 2.6(6) . . . . ?
C7 B2 B6 B11 40.2(4) . . . . ?
C7 B2 B11 B6 -134.2(5) . . . . ?
C7 B2 B11 B10 -96.4(5) . . . . ?
C7 B2 B11 B12 -33.2(4) . . . . ?
C7 B3 B4 C1 97.1(5) . . . . ?
C7 B3 B4 B5 62.9(6) . . . . ?
C7 B3 B4 B8 -38.5(5) . . . . ?
C7 B3 B4 B9 -0.3(6) . . . . ?
C7 B3 B8 B4 135.7(5) . . . . ?
C7 B3 B8 B9 97.9(5) . . . . ?
C7 B3 B8 B12 34.7(4) . . . . ?
C7 B8 B9 B4 98.7(5) . . . . ?
C7 B8 B9 B5 61.2(5) . . . . ?
C7 B8 B9 B10 -1.7(6) . . . . ?
C7 B8 B9 B12 -38.8(4) . . . . ?
C7 B8 B12 B9 135.3(5) . . . . ?
C7 B8 B12 B10 97.9(5) . . . . ?
C7 B8 B12 B11 34.2(4) . . . . ?
C7 B11 B12 B8 -34.0(4) . . . . ?
C7 B11 B12 B9 -97.6(5) . . . . ?
C7 B11 B12 B10 -134.7(5) . . . . ?
C7 C22 C23 C24 176.3(5) . . . . ?
C7 C22 C27 C26 -176.3(5) . . . . ?
B8 B3 B4 C1 135.6(5) . . . . ?
B8 B3 B4 B5 101.4(5) . . . . ?
B8 B3 B4 B9 38.2(5) . . . . ?
B8 B3 C7 B2 -142.2(5) . . . . ?
B8 B3 C7 B11 -105.2(5) . . . . ?
B8 B3 C7 B12 -37.6(5) . . . . ?
B8 B3 C7 C22 107.2(5) . . . . ?
B8 B4 B5 C1 97.5(5) . . . . ?
B8 B4 B5 B6 63.6(6) . . . . ?
B8 B4 B5 B9 -38.0(4) . . . . ?
B8 B4 B5 B10 -0.4(6) . . . . ?
B8 B4 B9 B5 137.6(5) . . . . ?
B8 B4 B9 B10 100.5(5) . . . . ?
B8 B4 B9 B12 37.8(5) . . . . ?
B8 C7 B11 B2 -106.1(5) . . . . ?
B8 C7 B11 B6 -65.6(6) . . . . ?
B8 C7 B11 B10 -2.9(6) . . . . ?
B8 C7 B11 B12 36.5(4) . . . . ?
B8 C7 B12 B9 -39.2(4) . . . . ?
B8 C7 B12 B10 -101.8(5) . . . . ?
B8 C7 B12 B11 -141.7(5) . . . . ?
B8 C7 C22 C23 -134.9(6) . . . . ?
B8 C7 C22 C27 41.9(7) . . . . ?
B8 B9 B10 B5 99.9(5) . . . . ?
B8 B9 B10 B6 63.0(5) . . . . ?
B8 B9 B10 B11 0.0(6) . . . . ?
B8 B9 B10 B12 -37.3(5) . . . . ?
B8 B9 B12 C7 38.7(4) . . . . ?
B8 B9 B12 B10 138.2(5) . . . . ?
B8 B9 B12 B11 101.0(5) . . . . ?
B9 B4 B5 C1 135.5(4) . . . . ?
B9 B4 B5 B6 101.6(5) . . . . ?
B9 B4 B5 B10 37.7(4) . . . . ?
B9 B4 B8 B3 -137.6(5) . . . . ?
B9 B4 B8 C7 -99.7(5) . . . . ?
B9 B4 B8 B12 -37.9(4) . . . . ?
B9 B5 B6 C1 98.2(5) . . . . ?
B9 B5 B6 B2 63.6(6) . . . . ?
B9 B5 B6 B10 -37.0(5) . . . . ?
B9 B5 B6 B11 0.8(7) . . . . ?
B9 B5 B10 B6 139.1(5) . . . . ?
B9 B5 B10 B11 101.8(5) . . . . ?
B9 B5 B10 B12 38.3(4) . . . . ?
B9 B8 B12 C7 -135.3(5) . . . . ?
B9 B8 B12 B10 -37.4(5) . . . . ?
B9 B8 B12 B11 -101.2(5) . . . . ?
B9 B10 B11 B2 63.1(6) . . . . ?
B9 B10 B11 B6 101.2(5) . . . . ?
B9 B10 B11 C7 1.7(6) . . . . ?
B9 B10 B11 B12 -37.3(5) . . . . ?
B9 B10 B12 C7 99.1(5) . . . . ?
B9 B10 B12 B8 37.4(5) . . . . ?
B9 B10 B12 B11 138.6(5) . . . . ?
B10 B5 B6 C1 135.2(5) . . . . ?
B10 B5 B6 B2 100.6(5) . . . . ?
B10 B5 B6 B11 37.8(5) . . . . ?
B10 B5 B9 B4 -138.2(5) . . . . ?
B10 B5 B9 B8 -100.8(5) . . . . ?
B10 B5 B9 B12 -37.8(5) . . . . ?
B10 B6 B11 B2 138.1(5) . . . . ?
B10 B6 B11 C7 98.6(5) . . . . ?
B10 B6 B11 B12 37.0(5) . . . . ?
B10 B9 B12 C7 -99.6(5) . . . . ?
B10 B9 B12 B8 -138.2(5) . . . . ?
B10 B9 B12 B11 -37.2(5) . . . . ?
B10 B11 B12 C7 134.7(5) . . . . ?
B10 B11 B12 B8 100.7(5) . . . . ?
B10 B11 B12 B9 37.1(5) . . . . ?
B11 B2 B3 C1 96.8(5) . . . . ?
B11 B2 B3 B4 61.8(5) . . . . ?
B11 B2 B3 C7 -35.4(4) . . . . ?
B11 B2 B3 B8 -1.6(6) . . . . ?
B11 B2 B6 C1 -134.8(5) . . . . ?
B11 B2 B6 B5 -100.4(5) . . . . ?
B11 B2 B6 B10 -37.6(4) . . . . ?
B11 B2 C7 B3 140.6(5) . . . . ?
B11 B2 C7 B8 103.9(5) . . . . ?
B11 B2 C7 B12 35.5(4) . . . . ?
B11 B2 C7 C22 -112.5(5) . . . . ?
B11 B6 B10 B5 -137.8(5) . . . . ?
B11 B6 B10 B9 -101.1(5) . . . . ?
B11 B6 B10 B12 -37.2(4) . . . . ?
B11 C7 B8 B3 104.2(5) . . . . ?
B11 C7 B8 B4 65.5(6) . . . . ?
B11 C7 B8 B9 2.9(6) . . . . ?
B11 C7 B8 B12 -36.4(4) . . . . ?
B11 C7 B12 B8 141.7(5) . . . . ?
B11 C7 B12 B9 102.5(5) . . . . ?
B11 C7 B12 B10 39.9(4) . . . . ?
B11 C7 C22 C23 9.9(8) . . . . ?
B11 C7 C22 C27 -173.4(5) . . . . ?
B11 B10 B12 C7 -39.5(4) . . . . ?
B11 B10 B12 B8 -101.3(5) . . . . ?
B11 B10 B12 B9 -138.6(5) . . . . ?
B12 C7 B8 B3 140.5(5) . . . . ?
B12 C7 B8 B4 101.8(5) . . . . ?
B12 C7 B8 B9 39.3(4) . . . . ?
B12 C7 B11 B2 -142.5(4) . . . . ?
B12 C7 B11 B6 -102.1(5) . . . . ?
B12 C7 B11 B10 -39.4(4) . . . . ?
B12 C7 C22 C23 -63.5(7) . . . . ?
B12 C7 C22 C27 113.2(6) . . . . ?
B12 B8 B9 B4 137.5(5) . . . . ?
B12 B8 B9 B5 99.9(5) . . . . ?
B12 B8 B9 B10 37.1(5) . . . . ?
B12 B9 B10 B5 137.2(5) . . . . ?
B12 B9 B10 B6 100.3(5) . . . . ?
B12 B9 B10 B11 37.2(5) . . . . ?
B12 B10 B11 B2 100.5(5) . . . . ?
B12 B10 B11 B6 138.5(5) . . . . ?
B12 B10 B11 C7 39.0(4) . . . . ?
C13 C1 B2 B3 -106.3(6) . . . . ?
C13 C1 B2 B6 112.2(6) . . . . ?
C13 C1 B2 C7 -146.5(5) . . . . ?
C13 C1 B2 B11 151.6(5) . . . . ?
C13 C1 B3 B2 109.4(5) . . . . ?
C13 C1 B3 B4 -109.4(5) . . . . ?
C13 C1 B3 C7 150.2(4) . . . . ?
C13 C1 B3 B8 -148.3(4) . . . . ?
C13 C1 B4 B3 106.2(5) . . . . ?
C13 C1 B4 B5 -112.6(5) . . . . ?
C13 C1 B4 B8 145.4(5) . . . . ?
C13 C1 B4 B9 -151.6(5) . . . . ?
C13 C1 B5 B4 107.0(6) . . . . ?
C13 C1 B5 B6 -111.0(6) . . . . ?
C13 C1 B5 B9 146.3(5) . . . . ?
C13 C1 B5 B10 -150.5(5) . . . . ?
C13 C1 B6 B2 -107.2(5) . . . . ?
C13 C1 B6 B5 111.7(5) . . . . ?
C13 C1 B6 B10 150.7(4) . . . . ?
C13 C1 B6 B11 -146.6(5) . . . . ?
C13 C14 C15 C16 1.7(8) . . . . ?
C13 C14 C15 C19 -174.8(5) . . . . ?
C14 C13 C18 C17 -0.1(8) . . . . ?
C14 C15 C16 C17 -2.2(8) . . . . ?
C14 C15 C19 O20 -3.8(8) . . . . ?
C14 C15 C19 O21 173.1(5) . . . . ?
C15 C16 C17 C18 1.7(9) . . . . ?
C15 C19 O20 Cu1 163.1(3) . . . . ?
C15 C19 O21 Cu2 -168.7(3) . . . . ?
C16 C15 C19 O20 179.8(5) . . . . ?
C16 C15 C19 O21 -3.3(8) . . . . ?
C16 C17 C18 C13 -0.5(9) . . . . ?
C18 C13 C14 C15 -0.5(8) . . . . ?
C19 C15 C16 C17 174.2(5) . . . . ?
O20 C19 O21 Cu2 8.1(8) . . . . ?
O21 C19 O20 Cu1 -13.7(8) . . . . ?
C22 C7 B8 B3 -108.0(5) . . . . ?
C22 C7 B8 B4 -146.7(5) . . . . ?
C22 C7 B8 B9 150.7(5) . . . . ?
C22 C7 B8 B12 111.5(5) . . . . ?
C22 C7 B11 B2 108.2(5) . . . . ?
C22 C7 B11 B6 148.7(5) . . . . ?
C22 C7 B11 B10 -148.6(5) . . . . ?
C22 C7 B11 B12 -109.3(5) . . . . ?
C22 C7 B12 B8 -105.8(6) . . . . ?
C22 C7 B12 B9 -145.0(5) . . . . ?
C22 C7 B12 B10 152.4(5) . . . . ?
C22 C7 B12 B11 112.5(5) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C22 C23 C24 C28 178.2(5) . . . . ?
C23 C22 C27 C26 0.5(9) . . . . ?
C23 C24 C25 C26 1.3(9) . . . . ?
C23 C24 C28 O29 -9.7(9) . . . . ?
C23 C24 C28 O30 170.7(5) . . . . ?
C24 C25 C26 C27 -1.2(9) . . . . ?
C24 C28 O29 Cu1 -176.1(4) . . . 2_656 ?
C24 C28 O30 Cu2 173.6(4) . . . 2_656 ?
C25 C24 C28 O29 169.0(6) . . . . ?
C25 C24 C28 O30 -10.6(8) . . . . ?
C25 C26 C27 C22 0.3(9) . . . . ?
C27 C22 C23 C24 -0.5(9) . . . . ?
C28 C24 C25 C26 -177.4(5) . . . . ?
O29 C28 O30 Cu2 -6.0(9) . . . 2_656 ?
O30 C28 O29 Cu1 3.5(9) . . . 2_656 ?
C31 B32 B33 B34 -34.8(4) . . . . ?
C31 B32 B33 C37 -133.5(5) . . . . ?
C31 B32 B33 B38 -99.0(5) . . . . ?
C31 B32 B36 B35 34.3(4) . . . . ?
C31 B32 B36 B40 97.5(5) . . . . ?
C31 B32 B36 B41 134.4(5) . . . . ?
C31 B32 C37 B33 39.1(4) . . . . ?
C31 B32 C37 B38 3.3(6) . . . . ?
C31 B32 C37 B41 -101.6(5) . . . . ?
C31 B32 C37 B42 -64.2(5) . . . . ?
C31 B32 C37 C52 147.6(5) . . . . ?
C31 B32 B41 B36 -40.1(4) . . . . ?
C31 B32 B41 C37 95.2(5) . . . . ?
C31 B32 B41 B40 -3.4(6) . . . . ?
C31 B32 B41 B42 60.0(5) . . . . ?
C31 B33 B34 B35 -35.1(4) . . . . ?
C31 B33 B34 B38 -136.7(5) . . . . ?
C31 B33 B34 B39 -98.1(5) . . . . ?
C31 B33 C37 B32 -39.9(4) . . . . ?
C31 B33 C37 B38 102.2(5) . . . . ?
C31 B33 C37 B41 -2.4(6) . . . . ?
C31 B33 C37 B42 65.4(6) . . . . ?
C31 B33 C37 C52 -149.6(5) . . . . ?
C31 B33 B38 B34 38.3(4) . . . . ?
C31 B33 B38 C37 -96.4(5) . . . . ?
C31 B33 B38 B39 0.6(6) . . . . ?
C31 B33 B38 B42 -61.7(5) . . . . ?
C31 B34 B35 B36 -34.0(4) . . . . ?
C31 B34 B35 B39 -135.1(5) . . . . ?
C31 B34 B35 B40 -97.5(5) . . . . ?
C31 B34 B38 B33 -37.4(5) . . . . ?
C31 B34 B38 C37 1.4(6) . . . . ?
C31 B34 B38 B39 99.8(5) . . . . ?
C31 B34 B38 B42 63.0(6) . . . . ?
C31 B34 B39 B35 39.5(4) . . . . ?
C31 B34 B39 B38 -99.4(5) . . . . ?
C31 B34 B39 B40 1.8(6) . . . . ?
C31 B34 B39 B42 -62.0(6) . . . . ?
C31 B35 B36 B32 -34.4(4) . . . . ?
C31 B35 B36 B40 -136.0(5) . . . . ?
C31 B35 B36 B41 -97.2(5) . . . . ?
C31 B35 B39 B34 -39.2(4) . . . . ?
C31 B35 B39 B38 -2.6(6) . . . . ?
C31 B35 B39 B40 99.3(5) . . . . ?
C31 B35 B39 B42 60.9(6) . . . . ?
C31 B35 B40 B36 38.3(4) . . . . ?
C31 B35 B40 B39 -100.0(5) . . . . ?
C31 B35 B40 B41 -0.2(7) . . . . ?
C31 B35 B40 B42 -62.6(6) . . . . ?
C31 B36 B40 B35 -38.1(4) . . . . ?
C31 B36 B40 B39 -1.5(6) . . . . ?
C31 B36 B40 B41 98.4(5) . . . . ?
C31 B36 B40 B42 60.9(6) . . . . ?
C31 B36 B41 B32 39.2(4) . . . . ?
C31 B36 B41 C37 0.4(6) . . . . ?
C31 B36 B41 B40 -99.8(5) . . . . ?
C31 B36 B41 B42 -62.0(6) . . . . ?
C31 C43 C44 C45 -177.1(5) . . . . ?
C31 C43 C48 C47 178.9(6) . . . . ?
B32 C31 B33 B34 141.2(5) . . . . ?
B32 C31 B33 C37 39.7(4) . . . . ?
B32 C31 B33 B38 102.6(5) . . . . ?
B32 C31 B34 B33 -37.3(5) . . . . ?
B32 C31 B34 B35 103.5(5) . . . . ?
B32 C31 B34 B38 0.6(7) . . . . ?
B32 C31 B34 B39 64.2(6) . . . . ?
B32 C31 B35 B34 -105.1(5) . . . . ?
B32 C31 B35 B36 36.6(5) . . . . ?
B32 C31 B35 B39 -65.2(6) . . . . ?
B32 C31 B35 B40 -2.0(6) . . . . ?
B32 C31 B36 B35 -141.0(5) . . . . ?
B32 C31 B36 B40 -102.4(5) . . . . ?
B32 C31 B36 B41 -39.6(4) . . . . ?
B32 C31 C43 C44 108.5(6) . . . . ?
B32 C31 C43 C48 -69.3(7) . . . . ?
B32 B33 B34 C31 34.6(4) . . . . ?
B32 B33 B34 B35 -0.5(6) . . . . ?
B32 B33 B34 B38 -102.1(5) . . . . ?
B32 B33 B34 B39 -63.5(6) . . . . ?
B32 B33 C37 B38 142.1(5) . . . . ?
B32 B33 C37 B41 37.5(5) . . . . ?
B32 B33 C37 B42 105.3(5) . . . . ?
B32 B33 C37 C52 -109.7(5) . . . . ?
B32 B33 B38 B34 100.9(5) . . . . ?
B32 B33 B38 C37 -33.8(4) . . . . ?
B32 B33 B38 B39 63.2(6) . . . . ?
B32 B33 B38 B42 0.9(6) . . . . ?
B32 B36 B40 B35 -99.9(5) . . . . ?
B32 B36 B40 B39 -63.3(6) . . . . ?
B32 B36 B40 B41 36.6(4) . . . . ?
B32 B36 B40 B42 -0.9(6) . . . . ?
B32 B36 B41 C37 -38.8(4) . . . . ?
B32 B36 B41 B40 -139.0(5) . . . . ?
B32 B36 B41 B42 -101.2(5) . . . . ?
B32 C37 B38 B33 36.5(5) . . . . ?
B32 C37 B38 B34 -3.0(7) . . . . ?
B32 C37 B38 B39 -64.8(6) . . . . ?
B32 C37 B38 B42 -104.1(5) . . . . ?
B32 C37 B41 B36 39.1(4) . . . . ?
B32 C37 B41 B40 101.8(5) . . . . ?
B32 C37 B41 B42 140.6(5) . . . . ?
B32 C37 B42 B38 105.1(5) . . . . ?
B32 C37 B42 B39 64.7(6) . . . . ?
B32 C37 B42 B40 1.7(6) . . . . ?
B32 C37 B42 B41 -37.4(4) . . . . ?
B32 C37 C52 C53 137.9(6) . . . . ?
B32 C37 C52 C57 -39.6(7) . . . . ?
B32 B41 B42 C37 35.0(4) . . . . ?
B32 B41 B42 B38 1.4(6) . . . . ?
B32 B41 B42 B39 -63.0(6) . . . . ?
B32 B41 B42 B40 -100.9(5) . . . . ?
B33 C31 B32 B36 -140.7(5) . . . . ?
B33 C31 B32 C37 -39.3(4) . . . . ?
B33 C31 B32 B41 -100.2(5) . . . . ?
B33 C31 B34 B35 140.8(5) . . . . ?
B33 C31 B34 B38 37.9(5) . . . . ?
B33 C31 B34 B39 101.5(5) . . . . ?
B33 C31 B35 B34 -36.8(4) . . . . ?
B33 C31 B35 B36 105.0(5) . . . . ?
B33 C31 B35 B39 3.1(6) . . . . ?
B33 C31 B35 B40 66.3(6) . . . . ?
B33 C31 B36 B32 37.6(5) . . . . ?
B33 C31 B36 B35 -103.4(5) . . . . ?
B33 C31 B36 B40 -64.8(6) . . . . ?
B33 C31 B36 B41 -2.0(7) . . . . ?
B33 C31 C43 C44 36.6(7) . . . . ?
B33 C31 C43 C48 -141.2(6) . . . . ?
B33 B32 B36 C31 -34.3(4) . . . . ?
B33 B32 B36 B35 -0.1(6) . . . . ?
B33 B32 B36 B40 63.2(6) . . . . ?
B33 B32 B36 B41 100.1(5) . . . . ?
B33 B32 C37 B38 -35.8(5) . . . . ?
B33 B32 C37 B41 -140.7(5) . . . . ?
B33 B32 C37 B42 -103.3(5) . . . . ?
B33 B32 C37 C52 108.5(5) . . . . ?
B33 B32 B41 B36 -101.0(5) . . . . ?
B33 B32 B41 C37 34.3(4) . . . . ?
B33 B32 B41 B40 -64.2(6) . . . . ?
B33 B32 B41 B42 -0.8(6) . . . . ?
B33 B34 B35 C31 34.5(4) . . . . ?
B33 B34 B35 B36 0.5(6) . . . . ?
B33 B34 B35 B39 -100.6(5) . . . . ?
B33 B34 B35 B40 -63.0(6) . . . . ?
B33 B34 B38 C37 38.8(4) . . . . ?
B33 B34 B38 B39 137.2(5) . . . . ?
B33 B34 B38 B42 100.4(5) . . . . ?
B33 B34 B39 B35 100.9(5) . . . . ?
B33 B34 B39 B38 -38.0(5) . . . . ?
B33 B34 B39 B40 63.2(6) . . . . ?
B33 B34 B39 B42 -0.6(7) . . . . ?
B33 C37 B38 B34 -39.6(5) . . . . ?
B33 C37 B38 B39 -101.3(5) . . . . ?
B33 C37 B38 B42 -140.6(5) . . . . ?
B33 C37 B41 B32 -37.8(5) . . . . ?
B33 C37 B41 B36 1.2(7) . . . . ?
B33 C37 B41 B40 64.0(6) . . . . ?
B33 C37 B41 B42 102.8(5) . . . . ?
B33 C37 B42 B38 36.6(5) . . . . ?
B33 C37 B42 B39 -3.8(6) . . . . ?
B33 C37 B42 B40 -66.8(6) . . . . ?
B33 C37 B42 B41 -105.8(5) . . . . ?
B33 C37 C52 C53 -149.6(5) . . . . ?
B33 C37 C52 C57 32.8(8) . . . . ?
B33 B38 B39 B34 38.0(5) . . . . ?
B33 B38 B39 B35 1.3(6) . . . . ?
B33 B38 B39 B40 -63.2(6) . . . . ?
B33 B38 B39 B42 -100.2(5) . . . . ?
B33 B38 B42 C37 -34.5(4) . . . . ?
B33 B38 B42 B39 100.0(5) . . . . ?
B33 B38 B42 B40 62.9(6) . . . . ?
B33 B38 B42 B41 -1.4(6) . . . . ?
B34 C31 B32 B33 37.0(5) . . . . ?
B34 C31 B32 B36 -103.7(5) . . . . ?
B34 C31 B32 C37 -2.3(6) . . . . ?
B34 C31 B32 B41 -63.2(6) . . . . ?
B34 C31 B33 B32 -141.2(5) . . . . ?
B34 C31 B33 C37 -101.5(5) . . . . ?
B34 C31 B33 B38 -38.7(5) . . . . ?
B34 C31 B35 B36 141.7(5) . . . . ?
B34 C31 B35 B39 39.9(4) . . . . ?
B34 C31 B35 B40 103.1(5) . . . . ?
B34 C31 B36 B32 105.2(5) . . . . ?
B34 C31 B36 B35 -35.8(4) . . . . ?
B34 C31 B36 B40 2.8(6) . . . . ?
B34 C31 B36 B41 65.6(6) . . . . ?
B34 C31 C43 C44 -34.2(7) . . . . ?
B34 C31 C43 C48 148.0(6) . . . . ?
B34 B33 C37 B32 -101.9(5) . . . . ?
B34 B33 C37 B38 40.2(5) . . . . ?
B34 B33 C37 B41 -64.4(6) . . . . ?
B34 B33 C37 B42 3.4(6) . . . . ?
B34 B33 C37 C52 148.5(5) . . . . ?
B34 B33 B38 C37 -134.7(5) . . . . ?
B34 B33 B38 B39 -37.7(5) . . . . ?
B34 B33 B38 B42 -100.0(5) . . . . ?
B34 B35 B36 C31 34.1(4) . . . . ?
B34 B35 B36 B32 -0.3(6) . . . . ?
B34 B35 B36 B40 -101.8(5) . . . . ?
B34 B35 B36 B41 -63.0(6) . . . . ?
B34 B35 B39 B38 36.6(5) . . . . ?
B34 B35 B39 B40 138.6(5) . . . . ?
B34 B35 B39 B42 100.1(5) . . . . ?
B34 B35 B40 B36 100.6(6) . . . . ?
B34 B35 B40 B39 -37.6(5) . . . . ?
B34 B35 B40 B41 62.2(6) . . . . ?
B34 B35 B40 B42 -0.2(7) . . . . ?
B34 B38 B39 B35 -36.6(5) . . . . ?
B34 B38 B39 B40 -101.2(5) . . . . ?
B34 B38 B39 B42 -138.1(6) . . . . ?
B34 B38 B42 C37 -97.5(5) . . . . ?
B34 B38 B42 B39 37.0(5) . . . . ?
B34 B38 B42 B40 -0.1(7) . . . . ?
B34 B38 B42 B41 -64.5(6) . . . . ?
B34 B39 B40 B35 37.1(5) . . . . ?
B34 B39 B40 B36 -0.2(6) . . . . ?
B34 B39 B40 B41 -62.9(6) . . . . ?
B34 B39 B40 B42 -100.1(5) . . . . ?
B34 B39 B42 C37 2.6(6) . . . . ?
B34 B39 B42 B38 -37.2(5) . . . . ?
B34 B39 B42 B40 101.9(6) . . . . ?
B34 B39 B42 B41 63.9(6) . . . . ?
B35 C31 B32 B33 103.6(5) . . . . ?
B35 C31 B32 B36 -37.1(5) . . . . ?
B35 C31 B32 C37 64.3(6) . . . . ?
B35 C31 B32 B41 3.4(6) . . . . ?
B35 C31 B33 B32 -104.9(5) . . . . ?
B35 C31 B33 B34 36.4(5) . . . . ?
B35 C31 B33 C37 -65.2(6) . . . . ?
B35 C31 B33 B38 -2.3(6) . . . . ?
B35 C31 B34 B33 -140.8(5) . . . . ?
B35 C31 B34 B38 -102.9(5) . . . . ?
B35 C31 B34 B39 -39.3(4) . . . . ?
B35 C31 B36 B32 141.0(5) . . . . ?
B35 C31 B36 B40 38.6(4) . . . . ?
B35 C31 B36 B41 101.4(5) . . . . ?
B35 C31 C43 C44 -105.4(6) . . . . ?
B35 C31 C43 C48 76.8(8) . . . . ?
B35 B34 B38 B33 -100.4(6) . . . . ?
B35 B34 B38 C37 -61.6(6) . . . . ?
B35 B34 B38 B39 36.8(5) . . . . ?
B35 B34 B38 B42 0.0(7) . . . . ?
B35 B34 B39 B38 -138.9(5) . . . . ?
B35 B34 B39 B40 -37.6(5) . . . . ?
B35 B34 B39 B42 -101.5(5) . . . . ?
B35 B36 B40 B39 36.5(5) . . . . ?
B35 B36 B40 B41 136.5(5) . . . . ?
B35 B36 B40 B42 98.9(5) . . . . ?
B35 B36 B41 B32 100.5(5) . . . . ?
B35 B36 B41 C37 61.7(6) . . . . ?
B35 B36 B41 B40 -38.6(5) . . . . ?
B35 B36 B41 B42 -0.8(6) . . . . ?
B35 B39 B40 B36 -37.3(5) . . . . ?
B35 B39 B40 B41 -100.0(5) . . . . ?
B35 B39 B40 B42 -137.2(5) . . . . ?
B35 B39 B42 C37 -60.6(6) . . . . ?
B35 B39 B42 B38 -100.3(6) . . . . ?
B35 B39 B42 B40 38.7(5) . . . . ?
B35 B39 B42 B41 0.7(7) . . . . ?
B35 B40 B41 B32 2.2(7) . . . . ?
B35 B40 B41 B36 38.8(5) . . . . ?
B35 B40 B41 C37 -60.0(6) . . . . ?
B35 B40 B41 B42 -98.7(6) . . . . ?
B35 B40 B42 C37 62.8(6) . . . . ?
B35 B40 B42 B38 0.2(7) . . . . ?
B35 B40 B42 B39 -37.1(5) . . . . ?
B35 B40 B42 B41 100.8(5) . . . . ?
B36 C31 B32 B33 140.7(5) . . . . ?
B36 C31 B32 C37 101.4(5) . . . . ?
B36 C31 B32 B41 40.5(5) . . . . ?
B36 C31 B33 B32 -37.0(5) . . . . ?
B36 C31 B33 B34 104.2(5) . . . . ?
B36 C31 B33 C37 2.7(7) . . . . ?
B36 C31 B33 B38 65.6(6) . . . . ?
B36 C31 B34 B33 -104.4(5) . . . . ?
B36 C31 B34 B35 36.4(4) . . . . ?
B36 C31 B34 B38 -66.5(6) . . . . ?
B36 C31 B34 B39 -2.9(6) . . . . ?
B36 C31 B35 B34 -141.7(5) . . . . ?
B36 C31 B35 B39 -101.8(5) . . . . ?
B36 C31 B35 B40 -38.7(5) . . . . ?
B36 C31 C43 C44 -179.8(5) . . . . ?
B36 C31 C43 C48 2.3(8) . . . . ?
B36 B32 B33 C31 35.1(4) . . . . ?
B36 B32 B33 B34 0.3(6) . . . . ?
B36 B32 B33 C37 -98.4(5) . . . . ?
B36 B32 B33 B38 -63.9(5) . . . . ?
B36 B32 C37 B33 101.1(5) . . . . ?
B36 B32 C37 B38 65.2(6) . . . . ?
B36 B32 C37 B41 -39.6(4) . . . . ?
B36 B32 C37 B42 -2.2(6) . . . . ?
B36 B32 C37 C52 -150.5(5) . . . . ?
B36 B32 B41 C37 135.3(5) . . . . ?
B36 B32 B41 B40 36.7(5) . . . . ?
B36 B32 B41 B42 100.1(5) . . . . ?
B36 B35 B39 B34 -101.3(5) . . . . ?
B36 B35 B39 B38 -64.7(6) . . . . ?
B36 B35 B39 B40 37.3(5) . . . . ?
B36 B35 B39 B42 -1.2(7) . . . . ?
B36 B35 B40 B39 -138.3(5) . . . . ?
B36 B35 B40 B41 -38.4(5) . . . . ?
B36 B35 B40 B42 -100.8(5) . . . . ?
B36 B40 B41 B32 -36.6(5) . . . . ?
B36 B40 B41 C37 -98.8(5) . . . . ?
B36 B40 B41 B42 -137.5(5) . . . . ?
B36 B40 B42 C37 -0.4(6) . . . . ?
B36 B40 B42 B38 -63.0(6) . . . . ?
B36 B40 B42 B39 -100.3(5) . . . . ?
B36 B40 B42 B41 37.5(5) . . . . ?
B36 B41 B42 C37 98.1(5) . . . . ?
B36 B41 B42 B38 64.5(6) . . . . ?
B36 B41 B42 B39 0.1(6) . . . . ?
B36 B41 B42 B40 -37.9(5) . . . . ?
C37 B32 B33 C31 133.5(5) . . . . ?
C37 B32 B33 B34 98.7(5) . . . . ?
C37 B32 B33 B38 34.5(4) . . . . ?
C37 B32 B36 C31 -95.6(5) . . . . ?
C37 B32 B36 B35 -61.3(5) . . . . ?
C37 B32 B36 B40 1.9(6) . . . . ?
C37 B32 B36 B41 38.8(4) . . . . ?
C37 B32 B41 B36 -135.3(5) . . . . ?
C37 B32 B41 B40 -98.6(5) . . . . ?
C37 B32 B41 B42 -35.2(4) . . . . ?
C37 B33 B34 C31 96.5(5) . . . . ?
C37 B33 B34 B35 61.4(6) . . . . ?
C37 B33 B34 B38 -40.2(5) . . . . ?
C37 B33 B34 B39 -1.6(6) . . . . ?
C37 B33 B38 B34 134.7(5) . . . . ?
C37 B33 B38 B39 97.0(5) . . . . ?
C37 B33 B38 B42 34.7(4) . . . . ?
C37 B38 B39 B34 98.9(5) . . . . ?
C37 B38 B39 B35 62.3(6) . . . . ?
C37 B38 B39 B40 -2.2(6) . . . . ?
C37 B38 B39 B42 -39.2(4) . . . . ?
C37 B38 B42 B39 134.5(5) . . . . ?
C37 B38 B42 B40 97.4(5) . . . . ?
C37 B38 B42 B41 33.1(4) . . . . ?
C37 B41 B42 B38 -33.6(4) . . . . ?
C37 B41 B42 B39 -98.0(5) . . . . ?
C37 B41 B42 B40 -135.9(5) . . . . ?
C37 C52 C53 C54 -178.4(5) . . . . ?
C37 C52 C57 C56 176.8(6) . . . . ?
B38 B33 B34 C31 136.7(5) . . . . ?
B38 B33 B34 B35 101.6(5) . . . . ?
B38 B33 B34 B39 38.6(5) . . . . ?
B38 B33 C37 B32 -142.1(5) . . . . ?
B38 B33 C37 B41 -104.6(5) . . . . ?
B38 B33 C37 B42 -36.8(5) . . . . ?
B38 B33 C37 C52 108.3(6) . . . . ?
B38 B34 B35 C31 97.7(5) . . . . ?
B38 B34 B35 B36 63.7(6) . . . . ?
B38 B34 B35 B39 -37.4(5) . . . . ?
B38 B34 B35 B40 0.1(7) . . . . ?
B38 B34 B39 B35 138.9(5) . . . . ?
B38 B34 B39 B40 101.2(5) . . . . ?
B38 B34 B39 B42 37.4(5) . . . . ?
B38 C37 B41 B32 -105.0(5) . . . . ?
B38 C37 B41 B36 -65.9(6) . . . . ?
B38 C37 B41 B40 -3.2(6) . . . . ?
B38 C37 B41 B42 35.7(4) . . . . ?
B38 C37 B42 B39 -40.4(4) . . . . ?
B38 C37 B42 B40 -103.4(5) . . . . ?
B38 C37 B42 B41 -142.4(5) . . . . ?
B38 C37 C52 C53 -79.4(7) . . . . ?
B38 C37 C52 C57 103.0(7) . . . . ?
B38 B39 B40 B35 100.4(5) . . . . ?
B38 B39 B40 B36 63.1(6) . . . . ?
B38 B39 B40 B41 0.5(6) . . . . ?
B38 B39 B40 B42 -36.8(5) . . . . ?
B38 B39 B42 C37 39.8(5) . . . . ?
B38 B39 B42 B40 139.1(5) . . . . ?
B38 B39 B42 B41 101.0(5) . . . . ?
B39 B34 B35 C31 135.1(5) . . . . ?
B39 B34 B35 B36 101.0(5) . . . . ?
B39 B34 B35 B40 37.5(5) . . . . ?
B39 B34 B38 B33 -137.2(5) . . . . ?
B39 B34 B38 C37 -98.4(5) . . . . ?
B39 B34 B38 B42 -36.8(5) . . . . ?
B39 B35 B36 C31 98.4(5) . . . . ?
B39 B35 B36 B32 64.0(6) . . . . ?
B39 B35 B36 B40 -37.6(5) . . . . ?
B39 B35 B36 B41 1.2(7) . . . . ?
B39 B35 B40 B36 138.3(5) . . . . ?
B39 B35 B40 B41 99.8(5) . . . . ?
B39 B35 B40 B42 37.4(5) . . . . ?
B39 B38 B42 C37 -134.5(5) . . . . ?
B39 B38 B42 B40 -37.1(5) . . . . ?
B39 B38 B42 B41 -101.4(5) . . . . ?
B39 B40 B41 B32 63.8(6) . . . . ?
B39 B40 B41 B36 100.4(5) . . . . ?
B39 B40 B41 C37 1.6(6) . . . . ?
B39 B40 B41 B42 -37.1(4) . . . . ?
B39 B40 B42 C37 99.9(5) . . . . ?
B39 B40 B42 B38 37.3(5) . . . . ?
B39 B40 B42 B41 137.8(5) . . . . ?
B40 B35 B36 C31 136.0(5) . . . . ?
B40 B35 B36 B32 101.6(5) . . . . ?
B40 B35 B36 B41 38.8(5) . . . . ?
B40 B35 B39 B34 -138.6(5) . . . . ?
B40 B35 B39 B38 -102.0(5) . . . . ?
B40 B35 B39 B42 -38.5(5) . . . . ?
B40 B36 B41 B32 139.0(5) . . . . ?
B40 B36 B41 C37 100.2(5) . . . . ?
B40 B36 B41 B42 37.8(5) . . . . ?
B40 B39 B42 C37 -99.3(5) . . . . ?
B40 B39 B42 B38 -139.1(5) . . . . ?
B40 B39 B42 B41 -38.1(5) . . . . ?
B40 B41 B42 C37 135.9(5) . . . . ?
B40 B41 B42 B38 102.4(5) . . . . ?
B40 B41 B42 B39 37.9(5) . . . . ?
B41 B32 B33 C31 99.0(5) . . . . ?
B41 B32 B33 B34 64.2(5) . . . . ?
B41 B32 B33 C37 -34.5(4) . . . . ?
B41 B32 B33 B38 0.0(6) . . . . ?
B41 B32 B36 C31 -134.4(5) . . . . ?
B41 B32 B36 B35 -100.1(5) . . . . ?
B41 B32 B36 B40 -36.9(5) . . . . ?
B41 B32 C37 B33 140.7(5) . . . . ?
B41 B32 C37 B38 104.9(5) . . . . ?
B41 B32 C37 B42 37.4(5) . . . . ?
B41 B32 C37 C52 -110.8(5) . . . . ?
B41 B36 B40 B35 -136.5(5) . . . . ?
B41 B36 B40 B39 -99.9(5) . . . . ?
B41 B36 B40 B42 -37.5(5) . . . . ?
B41 C37 B38 B33 104.7(5) . . . . ?
B41 C37 B38 B34 65.1(6) . . . . ?
B41 C37 B38 B39 3.4(6) . . . . ?
B41 C37 B38 B42 -35.9(4) . . . . ?
B41 C37 B42 B38 142.4(5) . . . . ?
B41 C37 B42 B39 102.0(5) . . . . ?
B41 C37 B42 B40 39.0(4) . . . . ?
B41 C37 C52 C53 65.6(7) . . . . ?
B41 C37 C52 C57 -112.0(6) . . . . ?
B41 B40 B42 C37 -37.9(4) . . . . ?
B41 B40 B42 B38 -100.6(6) . . . . ?
B41 B40 B42 B39 -137.8(5) . . . . ?
B42 C37 B38 B33 140.6(5) . . . . ?
B42 C37 B38 B34 101.0(5) . . . . ?
B42 C37 B38 B39 39.3(4) . . . . ?
B42 C37 B41 B32 -140.6(5) . . . . ?
B42 C37 B41 B36 -101.5(5) . . . . ?
B42 C37 B41 B40 -38.8(4) . . . . ?
B42 C37 C52 C53 -7.8(8) . . . . ?
B42 C37 C52 C57 174.6(5) . . . . ?
B42 B38 B39 B34 138.1(6) . . . . ?
B42 B38 B39 B35 101.5(6) . . . . ?
B42 B38 B39 B40 36.9(5) . . . . ?
B42 B39 B40 B35 137.2(5) . . . . ?
B42 B39 B40 B36 99.9(5) . . . . ?
B42 B39 B40 B41 37.2(5) . . . . ?
B42 B40 B41 B32 100.9(5) . . . . ?
B42 B40 B41 B36 137.5(5) . . . . ?
B42 B40 B41 C37 38.7(4) . . . . ?
C43 C31 B32 B33 -107.4(6) . . . . ?
C43 C31 B32 B36 111.9(6) . . . . ?
C43 C31 B32 C37 -146.7(5) . . . . ?
C43 C31 B32 B41 152.4(5) . . . . ?
C43 C31 B33 B32 109.6(6) . . . . ?
C43 C31 B33 B34 -109.2(6) . . . . ?
C43 C31 B33 C37 149.2(5) . . . . ?
C43 C31 B33 B38 -147.9(5) . . . . ?
C43 C31 B34 B33 107.1(5) . . . . ?
C43 C31 B34 B35 -112.1(5) . . . . ?
C43 C31 B34 B38 145.0(5) . . . . ?
C43 C31 B34 B39 -151.4(5) . . . . ?
C43 C31 B35 B34 107.0(6) . . . . ?
C43 C31 B35 B36 -111.2(6) . . . . ?
C43 C31 B35 B39 146.9(5) . . . . ?
C43 C31 B35 B40 -149.9(5) . . . . ?
C43 C31 B36 B32 -107.4(6) . . . . ?
C43 C31 B36 B35 111.7(6) . . . . ?
C43 C31 B36 B40 150.3(5) . . . . ?
C43 C31 B36 B41 -147.0(5) . . . . ?
C43 C44 C45 C46 -1.2(8) . . . . ?
C43 C44 C45 C49 177.3(5) . . . . ?
C44 C43 C48 C47 1.1(10) . . . . ?
C44 C45 C46 C47 -0.4(9) . . . . ?
C44 C45 C49 O50 12.3(8) . . . . ?
C44 C45 C49 O51 -168.4(5) . . . . ?
C45 C46 C47 C48 2.3(11) . . . . ?
C45 C49 O50 Cu1 -172.8(4) . . . . ?
C45 C49 O51 Cu2 167.4(4) . . . . ?
C46 C45 C49 O50 -169.3(6) . . . . ?
C46 C45 C49 O51 10.0(9) . . . . ?
C46 C47 C48 C43 -2.7(11) . . . . ?
C48 C43 C44 C45 0.8(8) . . . . ?
C49 C45 C46 C47 -178.8(6) . . . . ?
O50 C49 O51 Cu2 -13.3(8) . . . . ?
O51 C49 O50 Cu1 8.0(8) . . . . ?
C52 C37 B38 B33 -108.0(5) . . . . ?
C52 C37 B38 B34 -147.6(5) . . . . ?
C52 C37 B38 B39 150.7(5) . . . . ?
C52 C37 B38 B42 111.4(5) . . . . ?
C52 C37 B41 B32 108.5(6) . . . . ?
C52 C37 B41 B36 147.6(5) . . . . ?
C52 C37 B41 B40 -149.7(5) . . . . ?
C52 C37 B41 B42 -110.9(5) . . . . ?
C52 C37 B42 B38 -107.4(5) . . . . ?
C52 C37 B42 B39 -147.8(5) . . . . ?
C52 C37 B42 B40 149.2(5) . . . . ?
C52 C37 B42 B41 110.2(5) . . . . ?
C52 C53 C54 C55 1.1(9) . . . . ?
C52 C53 C54 C58 179.5(5) . . . . ?
C53 C52 C57 C56 -0.9(9) . . . . ?
C53 C54 C55 C56 0.3(9) . . . . ?
C53 C54 C58 O59 -2.8(8) . . . . ?
C53 C54 C58 O60 179.7(5) . . . . ?
C54 C55 C56 C57 -2.0(10) . . . . ?
C54 C58 O59 Cu2 -176.5(4) . . . 4_565 ?
C54 C58 O60 Cu1 -177.3(4) . . . 4_565 ?
C55 C54 C58 O59 175.6(6) . . . . ?
C55 C54 C58 O60 -1.9(8) . . . . ?
C55 C56 C57 C52 2.3(10) . . . . ?
C57 C52 C53 C54 -0.8(9) . . . . ?
C58 C54 C55 C56 -178.1(6) . . . . ?
O59 C58 O60 Cu1 5.4(9) . . . 4_565 ?
O60 C58 O59 Cu2 0.8(9) . . . 4_565 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.426 0.250 383.7 79.9 '2 C4H9NO'
2 0.000 -0.739 0.750 383.7 79.9 '2 C4H9NO'
3 0.500 0.807 0.250 164.2 19.4 ?
4 0.500 0.419 0.750 164.2 19.4 ?
