#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:47:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179263 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/83/4318338.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_4318338
loop_
_publ_author_name
'Tomikazu Kawano'
'Jun Kuwana'
'Chong-Xu Du'
'Ikuo Ueda'
_publ_section_title
;
 Copper(I) Ion Mediated Self-Organization of Molecular Rectangular Boxes
 from 1,2-Bis(2-pyridylethynyl)benzene Ligands with Bulky Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4078
_journal_page_last               4080
_journal_paper_doi               10.1021/ic025574e
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C84 H104 Cu2 F12 N4 O4 P2'
_chemical_formula_weight         1650.79
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Tue Nov  9 18:58:32 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                101.70(1)
_cell_angle_beta                 115.11(1)
_cell_angle_gamma                97.44(2)
_cell_formula_units_Z            1
_cell_length_a                   13.539(4)
_cell_length_b                   14.755(2)
_cell_length_c                   11.951(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198.2
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      17.0
_cell_volume                     2053.4(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      198.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.00015
_diffrn_orient_matrix_UB_12      -0.06911
_diffrn_orient_matrix_UB_13      -0.02099
_diffrn_orient_matrix_UB_21      -0.00960
_diffrn_orient_matrix_UB_22      -0.00508
_diffrn_orient_matrix_UB_23      0.07716
_diffrn_orient_matrix_UB_31      -0.08354
_diffrn_orient_matrix_UB_32      -0.01700
_diffrn_orient_matrix_UB_33      -0.05397
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.145
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9808
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        -4.87
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             864.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.668
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     974
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          4.9360
_refine_ls_shift/su_mean         0.2100
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                5966
_reflns_number_total             9410
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ic025574e_s2_2.cif
_cod_data_source_block           CL2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file 'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags' tag replaced with '_atom_site_calc_flag' 
tag as specified in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag' tag replaced with '_atom_type_scat_dispersion_imag' 
tag as specified in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        2053.3(8)
_cod_database_code               4318338
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Cu(1) Cu 0.87271(10) 0.93554(9) 0.1625(1) 0.0292(2) Uani 1.00 d .
Cu(2) Cu 1.14042(10) 1.39646(9) 0.0453(1) 0.0330(2) Uani 1.00 d .
P(1) P 0.6498(2) 0.3875(2) -0.5033(2) 0.0377(5) Uani 1.00 d .
P(2) P 1.3561(2) 0.9272(2) -0.2789(2) 0.0369(5) Uani 1.00 d .
F(1) F 1.3598(6) 0.9107(5) -0.1493(5) 0.066(2) Uani 1.00 d .
F(2) F 1.2724(5) 0.9958(5) -0.2821(7) 0.073(2) Uani 1.00 d .
F(3) F 1.4605(6) 1.0170(5) -0.1936(6) 0.074(2) Uani 1.00 d .
F(4) F 1.4360(6) 0.8574(5) -0.2763(7) 0.090(2) Uani 1.00 d .
F(5) F 1.2511(6) 0.8406(5) -0.3606(6) 0.067(2) Uani 1.00 d .
F(6) F 1.3502(5) 0.9433(5) -0.4081(5) 0.060(2) Uani 1.00 d .
F(7) F 0.7411(6) 0.4853(5) -0.4109(6) 0.068(2) Uani 1.00 d .
F(8) F 0.6426(6) 0.4094(6) -0.6296(5) 0.073(2) Uani 1.00 d .
F(9) F 0.7451(5) 0.3352(5) -0.4922(7) 0.078(2) Uani 1.00 d .
F(10) F 0.6525(5) 0.3627(5) -0.3770(5) 0.059(2) Uani 1.00 d .
F(11) F 0.5515(5) 0.4374(5) -0.5109(6) 0.064(2) Uani 1.00 d .
F(12) F 0.5586(6) 0.2910(6) -0.5892(7) 0.083(2) Uani 1.00 d .
O(1) O 1.0397(5) 1.4793(5) -0.0903(6) 0.036(1) Uani 1.00 d .
O(2) O 0.7038(4) 0.8273(4) 0.0574(5) 0.031(1) Uani 1.00 d .
O(3) O 1.3258(5) 1.4962(4) 0.1758(6) 0.036(1) Uani 1.00 d .
O(4) O 0.9468(4) 0.8445(4) 0.2896(5) 0.030(1) Uani 1.00 d .
N(1) N 0.9869(6) 1.3741(5) 0.0425(7) 0.032(1) Uani 1.00 d .
N(2) N 0.7649(5) 1.0076(5) 0.1864(6) 0.027(1) Uani 1.00 d .
N(3) N 1.2369(6) 1.3197(5) 0.0188(7) 0.031(1) Uani 1.00 d .
N(4) N 1.0150(5) 0.9480(5) 0.1708(6) 0.026(1) Uani 1.00 d .
C(1) C 1.1950(7) 1.2403(6) 0.3973(9) 0.035(2) Uani 1.00 d .
C(2) C 1.1474(8) 1.1773(6) 0.4414(9) 0.035(2) Uani 1.00 d .
C(3) C 1.2160(7) 1.1423(6) 0.5389(9) 0.035(2) Uani 1.00 d .
C(4) C 1.3320(8) 1.1718(7) 0.592(1) 0.050(2) Uani 1.00 d .
C(5) C 1.3803(8) 1.2334(8) 0.547(1) 0.050(3) Uani 1.00 d .
C(6) C 1.3142(8) 1.2707(8) 0.450(1) 0.047(2) Uani 1.00 d .
C(7) C 1.1230(8) 1.2759(7) 0.2946(9) 0.040(2) Uani 1.00 d .
C(8) C 1.0559(8) 1.2992(7) 0.2100(9) 0.037(2) Uani 1.00 d .
C(9) C 0.9675(7) 1.3216(7) 0.1136(8) 0.036(2) Uani 1.00 d .
C(10) C 0.8566(8) 1.2832(7) 0.0853(9) 0.039(2) Uani 1.00 d .
C(11) C 0.7706(8) 1.3026(8) -0.0107(10) 0.050(3) Uani 1.00 d .
C(12) C 0.7919(7) 1.3636(8) -0.0776(9) 0.041(2) Uani 1.00 d .
C(13) C 0.9029(7) 1.3975(7) -0.0472(9) 0.038(2) Uani 1.00 d .
C(14) C 0.9265(8) 1.4582(8) -0.1203(9) 0.053(2) Uani 1.00 d .
C(15) C 1.0680(7) 1.5434(6) -0.1568(7) 0.032(2) Uani 1.00 d .
C(16) C 1.1050(8) 1.6475(7) -0.0707(9) 0.040(2) Uani 1.00 d .
C(17) C 1.1447(9) 1.7171(8) -0.1300(10) 0.051(2) Uani 1.00 d .
C(18) C 1.2404(8) 1.6894(7) -0.1532(8) 0.048(2) Uani 1.00 d .
C(19) C 1.2015(7) 1.5865(6) -0.2439(8) 0.040(2) Uani 1.00 d .
C(20) C 1.1595(6) 1.5137(6) -0.1854(7) 0.033(2) Uani 1.00 d .
C(21) C 1.182(1) 1.8188(8) -0.039(1) 0.065(3) Uani 1.00 d .
C(22) C 1.1229(7) 1.4100(6) -0.2722(8) 0.038(2) Uani 1.00 d .
C(23) C 1.2228(8) 1.3721(7) -0.2705(9) 0.049(2) Uani 1.00 d .
C(24) C 1.0331(9) 1.3952(8) -0.4115(10) 0.058(3) Uani 1.00 d .
C(25) C 1.0260(8) 1.1490(6) 0.3877(8) 0.034(2) Uani 1.00 d .
C(26) C 0.9248(7) 1.1267(7) 0.3392(8) 0.034(2) Uani 1.00 d .
C(27) C 0.8056(7) 1.0949(6) 0.2707(8) 0.033(2) Uani 1.00 d .
C(28) C 0.7340(8) 1.1493(7) 0.2900(9) 0.040(2) Uani 1.00 d .
C(29) C 0.6207(8) 1.1109(7) 0.2210(10) 0.047(2) Uani 1.00 d .
C(30) C 0.5778(7) 1.0219(7) 0.1321(9) 0.039(2) Uani 1.00 d .
C(31) C 0.6535(7) 0.9690(6) 0.1159(7) 0.028(2) Uani 1.00 d .
C(32) C 0.6162(7) 0.8738(6) 0.0214(8) 0.033(2) Uani 1.00 d .
C(33) C 0.6867(6) 0.7315(6) -0.0168(7) 0.032(2) Uani 1.00 d .
C(34) C 0.6077(7) 0.6621(7) 0.0071(8) 0.035(2) Uani 1.00 d .
C(35) C 0.6022(8) 0.5588(7) -0.0583(9) 0.047(2) Uani 1.00 d .
C(36) C 0.5598(8) 0.5450(7) -0.1997(9) 0.048(2) Uani 1.00 d .
C(37) C 0.6345(8) 0.6148(7) -0.2273(9) 0.041(2) Uani 1.00 d .
C(38) C 0.6487(7) 0.7200(6) -0.1591(7) 0.033(2) Uani 1.00 d .
C(39) C 0.5326(9) 0.4875(8) -0.029(1) 0.063(3) Uani 1.00 d .
C(40) C 0.7294(7) 0.7904(7) -0.1807(8) 0.040(2) Uani 1.00 d .
C(41) C 0.6757(9) 0.7938(9) -0.3217(9) 0.057(3) Uani 1.00 d .
C(42) C 0.8458(7) 0.7705(8) -0.1419(9) 0.047(2) Uani 1.00 d .
C(43) C 0.8503(7) 1.1440(6) -0.2346(8) 0.030(2) Uani 1.00 d .
C(44) C 0.8090(8) 1.0819(7) -0.1771(8) 0.037(2) Uani 1.00 d .
C(45) C 0.6948(9) 1.0505(7) -0.2254(10) 0.046(2) Uani 1.00 d .
C(46) C 0.6202(8) 1.0751(7) -0.329(1) 0.050(3) Uani 1.00 d .
C(47) C 0.6585(8) 1.1362(8) -0.3827(10) 0.048(2) Uani 1.00 d .
C(48) C 0.7725(8) 1.1694(7) -0.3359(8) 0.038(2) Uani 1.00 d .
C(49) C 0.9680(7) 1.1784(6) -0.1853(8) 0.032(2) Uani 1.00 d .
C(50) C 1.0667(7) 1.2040(6) -0.1382(9) 0.034(2) Uani 1.00 d .
C(51) C 1.1901(7) 1.2327(6) -0.0738(8) 0.034(2) Uani 1.00 d .
C(52) C 1.2512(8) 1.1728(7) -0.1020(9) 0.041(2) Uani 1.00 d .
C(53) C 1.3692(8) 1.2018(7) -0.028(1) 0.046(2) Uani 1.00 d .
C(54) C 1.4152(7) 1.2880(7) 0.0624(9) 0.039(2) Uani 1.00 d .
C(55) C 1.3483(7) 1.3442(6) 0.0842(8) 0.030(2) Uani 1.00 d .
C(56) C 1.4028(7) 1.4377(7) 0.1902(9) 0.040(2) Uani 1.00 d .
C(57) C 1.3794(7) 1.5877(6) 0.2748(7) 0.034(2) Uani 1.00 d .
C(58) C 1.4304(7) 1.6593(7) 0.2274(8) 0.036(2) Uani 1.00 d .
C(59) C 1.4795(8) 1.7591(7) 0.3210(9) 0.045(2) Uani 1.00 d .
C(60) C 1.3925(8) 1.7914(7) 0.3565(9) 0.048(2) Uani 1.00 d .
C(61) C 1.3446(8) 1.7212(7) 0.4088(9) 0.043(2) Uani 1.00 d .
C(62) C 1.2932(7) 1.6206(6) 0.3136(7) 0.035(2) Uani 1.00 d .
C(63) C 1.5280(8) 1.8299(8) 0.267(1) 0.054(3) Uani 1.00 d .
C(64) C 1.2434(7) 1.5457(7) 0.3625(8) 0.039(2) Uani 1.00 d .
C(65) C 1.3249(8) 1.5416(8) 0.4945(9) 0.048(2) Uani 1.00 d .
C(66) C 1.1368(8) 1.5648(9) 0.366(1) 0.057(3) Uani 1.00 d .
C(67) C 0.8907(7) 1.0579(7) -0.0714(9) 0.035(2) Uani 1.00 d .
C(68) C 0.9583(7) 1.0355(7) 0.0138(8) 0.034(2) Uani 1.00 d .
C(69) C 1.0486(7) 1.0105(6) 0.1140(8) 0.031(2) Uani 1.00 d .
C(70) C 1.1610(8) 1.0445(7) 0.1454(9) 0.041(2) Uani 1.00 d .
C(71) C 1.2412(7) 1.0156(7) 0.2403(9) 0.041(2) Uani 1.00 d .
C(72) C 1.2111(7) 0.9575(7) 0.3001(9) 0.039(2) Uani 1.00 d .
C(73) C 1.0972(6) 0.9247(6) 0.2635(7) 0.028(2) Uani 1.00 d .
C(74) C 1.0613(7) 0.8542(7) 0.3256(8) 0.038(2) Uani 1.00 d .
C(75) C 0.8951(6) 0.7811(6) 0.3375(7) 0.028(1) Uani 1.00 d .
C(76) C 0.8955(7) 0.6796(7) 0.2865(8) 0.035(2) Uani 1.00 d .
C(77) C 0.8288(8) 0.6096(7) 0.3220(9) 0.042(2) Uani 1.00 d .
C(78) C 0.8721(9) 0.6377(7) 0.4683(9) 0.051(2) Uani 1.00 d .
C(79) C 0.8750(8) 0.7415(7) 0.5191(8) 0.044(2) Uani 1.00 d .
C(80) C 0.9432(7) 0.8121(6) 0.4843(7) 0.034(2) Uani 1.00 d .
C(81) C 0.8253(9) 0.5054(8) 0.268(1) 0.053(3) Uani 1.00 d .
C(82) C 0.9509(8) 0.9172(7) 0.5432(9) 0.045(2) Uani 1.00 d .
C(83) C 0.8390(8) 0.9451(7) 0.4919(10) 0.051(2) Uani 1.00 d .
C(84) C 1.0079(9) 0.9443(9) 0.690(1) 0.061(3) Uani 1.00 d .
H(1) H 1.1813 1.0963 0.5707 0.0487 Uiso 1.00 calc .
H(2) H 1.3797 1.1494 0.6626 0.0586 Uiso 1.00 calc .
H(3) H 1.4606 1.2522 0.5825 0.0579 Uiso 1.00 calc .
H(4) H 1.3492 1.3147 0.4167 0.0565 Uiso 1.00 calc .
H(5) H 0.8409 1.2447 0.1363 0.0493 Uiso 1.00 calc .
H(6) H 0.6944 1.2722 -0.0334 0.0608 Uiso 1.00 calc .
H(7) H 0.7324 1.3817 -0.1411 0.0425 Uiso 1.00 calc .
H(8) H 0.9049 1.5167 -0.1058 0.0622 Uiso 1.00 calc .
H(9) H 0.8831 1.4261 -0.2135 0.0622 Uiso 1.00 calc .
H(10) H 1.0029 1.5366 -0.2368 0.0406 Uiso 1.00 calc .
H(11) H 1.0443 1.6636 -0.0573 0.0504 Uiso 1.00 calc .
H(12) H 1.1661 1.6518 0.0115 0.0504 Uiso 1.00 calc .
H(13) H 1.0833 1.7144 -0.2112 0.0604 Uiso 1.00 calc .
H(14) H 1.2672 1.7342 -0.1876 0.0575 Uiso 1.00 calc .
H(15) H 1.3020 1.6926 -0.0709 0.0575 Uiso 1.00 calc .
H(16) H 1.1414 1.5835 -0.3265 0.0472 Uiso 1.00 calc .
H(17) H 1.2622 1.5694 -0.2590 0.0472 Uiso 1.00 calc .
H(18) H 1.2224 1.5189 -0.1036 0.0423 Uiso 1.00 calc .
H(19) H 1.2420 1.8220 0.0432 0.0796 Uiso 1.00 calc .
H(20) H 1.2060 1.8640 -0.0732 0.0796 Uiso 1.00 calc .
H(21) H 1.1205 1.8346 -0.0246 0.0796 Uiso 1.00 calc .
H(22) H 1.0900 1.3707 -0.2348 0.0468 Uiso 1.00 calc .
H(23) H 1.1981 1.3071 -0.3212 0.0618 Uiso 1.00 calc .
H(24) H 1.2579 1.4089 -0.3072 0.0618 Uiso 1.00 calc .
H(25) H 1.2758 1.3774 -0.1852 0.0618 Uiso 1.00 calc .
H(26) H 0.9666 1.4138 -0.4137 0.0684 Uiso 1.00 calc .
H(27) H 1.0607 1.4322 -0.4538 0.0684 Uiso 1.00 calc .
H(28) H 1.0094 1.3292 -0.4619 0.0684 Uiso 1.00 calc .
H(29) H 0.7636 1.2124 0.3490 0.0468 Uiso 1.00 calc .
H(30) H 0.5717 1.1457 0.2403 0.0560 Uiso 1.00 calc .
H(31) H 0.4978 0.9954 0.0805 0.0507 Uiso 1.00 calc .
H(32) H 0.5948 0.8815 -0.0623 0.0427 Uiso 1.00 calc .
H(33) H 0.5511 0.8386 0.0212 0.0427 Uiso 1.00 calc .
H(34) H 0.7591 0.7157 0.0169 0.0387 Uiso 1.00 calc .
H(35) H 0.6353 0.6711 0.0992 0.0438 Uiso 1.00 calc .
H(36) H 0.5344 0.6727 -0.0265 0.0438 Uiso 1.00 calc .
H(37) H 0.6785 0.5487 -0.0237 0.0548 Uiso 1.00 calc .
H(38) H 0.5575 0.4796 -0.2403 0.0621 Uiso 1.00 calc .
H(39) H 0.4852 0.5523 -0.2351 0.0621 Uiso 1.00 calc .
H(40) H 0.7063 0.6012 -0.2002 0.0493 Uiso 1.00 calc .
H(41) H 0.6007 0.6053 -0.3194 0.0493 Uiso 1.00 calc .
H(42) H 0.5759 0.7346 -0.1944 0.0398 Uiso 1.00 calc .
H(43) H 0.4564 0.4941 -0.0600 0.0758 Uiso 1.00 calc .
H(44) H 0.5296 0.4222 -0.0651 0.0758 Uiso 1.00 calc .
H(45) H 0.5622 0.4972 0.0642 0.0758 Uiso 1.00 calc .
H(46) H 0.7409 0.8531 -0.1278 0.0486 Uiso 1.00 calc .
H(47) H 0.6054 0.8116 -0.3438 0.0747 Uiso 1.00 calc .
H(48) H 0.7239 0.8399 -0.3339 0.0747 Uiso 1.00 calc .
H(49) H 0.6621 0.7331 -0.3785 0.0747 Uiso 1.00 calc .
H(50) H 0.8394 0.7080 -0.1931 0.0572 Uiso 1.00 calc .
H(51) H 0.8934 0.8160 -0.1559 0.0572 Uiso 1.00 calc .
H(52) H 0.8822 0.7717 -0.0534 0.0572 Uiso 1.00 calc .
H(53) H 0.6686 1.0109 -0.1865 0.0600 Uiso 1.00 calc .
H(54) H 0.5401 1.0482 -0.3638 0.0615 Uiso 1.00 calc .
H(55) H 0.6055 1.1553 -0.4526 0.0572 Uiso 1.00 calc .
H(56) H 0.8004 1.2130 -0.3721 0.0420 Uiso 1.00 calc .
H(57) H 1.2151 1.1146 -0.1712 0.0494 Uiso 1.00 calc .
H(58) H 1.4152 1.1591 -0.0381 0.0545 Uiso 1.00 calc .
H(59) H 1.4967 1.3115 0.1093 0.0442 Uiso 1.00 calc .
H(60) H 1.4676 1.4712 0.1902 0.0546 Uiso 1.00 calc .
H(61) H 1.4264 1.4260 0.2741 0.0546 Uiso 1.00 calc .
H(62) H 1.4386 1.5784 0.3496 0.0430 Uiso 1.00 calc .
H(63) H 1.4893 1.6365 0.2122 0.0453 Uiso 1.00 calc .
H(64) H 1.3742 1.6615 0.1466 0.0453 Uiso 1.00 calc .
H(65) H 1.5410 1.7550 0.3984 0.0525 Uiso 1.00 calc .
H(66) H 1.4257 1.8518 0.4201 0.0608 Uiso 1.00 calc .
H(67) H 1.3325 1.7975 0.2814 0.0608 Uiso 1.00 calc .
H(68) H 1.4023 1.7181 0.4880 0.0513 Uiso 1.00 calc .
H(69) H 1.2869 1.7432 0.4260 0.0513 Uiso 1.00 calc .
H(70) H 1.2327 1.6250 0.2361 0.0418 Uiso 1.00 calc .
H(71) H 1.5840 1.8080 0.2471 0.0628 Uiso 1.00 calc .
H(72) H 1.4691 1.8347 0.1894 0.0628 Uiso 1.00 calc .
H(73) H 1.5611 1.8912 0.3279 0.0628 Uiso 1.00 calc .
H(74) H 1.2233 1.4840 0.3026 0.0466 Uiso 1.00 calc .
H(75) H 1.2911 1.4931 0.5194 0.0550 Uiso 1.00 calc .
H(76) H 1.3920 1.5293 0.4968 0.0550 Uiso 1.00 calc .
H(77) H 1.3425 1.6017 0.5579 0.0550 Uiso 1.00 calc .
H(78) H 1.1544 1.6245 0.4279 0.0705 Uiso 1.00 calc .
H(79) H 1.0837 1.5677 0.2832 0.0705 Uiso 1.00 calc .
H(80) H 1.1033 1.5157 0.3886 0.0705 Uiso 1.00 calc .
H(81) H 1.1809 1.0867 0.1023 0.0490 Uiso 1.00 calc .
H(82) H 1.3189 1.0373 0.2632 0.0493 Uiso 1.00 calc .
H(83) H 1.2673 0.9379 0.3679 0.0508 Uiso 1.00 calc .
H(84) H 1.1064 0.8754 0.4160 0.0501 Uiso 1.00 calc .
H(85) H 1.0749 0.7929 0.2941 0.0501 Uiso 1.00 calc .
H(86) H 0.8179 0.7834 0.3030 0.0340 Uiso 1.00 calc .
H(87) H 0.8636 0.6631 0.1936 0.0420 Uiso 1.00 calc .
H(88) H 0.9714 0.6732 0.3196 0.0420 Uiso 1.00 calc .
H(89) H 0.7527 0.6163 0.2857 0.0497 Uiso 1.00 calc .
H(90) H 0.8252 0.5966 0.4886 0.0629 Uiso 1.00 calc .
H(91) H 0.9466 0.6282 0.5081 0.0629 Uiso 1.00 calc .
H(92) H 0.7983 0.7483 0.4833 0.0505 Uiso 1.00 calc .
H(93) H 0.9041 0.7575 0.6109 0.0505 Uiso 1.00 calc .
H(94) H 1.0187 0.8030 0.5203 0.0420 Uiso 1.00 calc .
H(95) H 0.7774 0.4629 0.2861 0.0606 Uiso 1.00 calc .
H(96) H 0.7962 0.4888 0.1760 0.0606 Uiso 1.00 calc .
H(97) H 0.8986 0.4939 0.3046 0.0606 Uiso 1.00 calc .
H(98) H 0.9981 0.9560 0.5201 0.0532 Uiso 1.00 calc .
H(99) H 0.8481 1.0115 0.5252 0.0627 Uiso 1.00 calc .
H(100) H 0.8034 0.9287 0.3996 0.0627 Uiso 1.00 calc .
H(101) H 0.7894 0.9108 0.5161 0.0627 Uiso 1.00 calc .
H(102) H 0.9636 0.9073 0.7169 0.0766 Uiso 1.00 calc .
H(103) H 1.0804 0.9310 0.7213 0.0766 Uiso 1.00 calc .
H(104) H 1.0157 1.0101 0.7254 0.0766 Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 0 0
-1 -2 -1
-3 0 2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(2) Cu(1) O(4) 91.0(2) 1_555 1_555 1_555 yes
O(2) Cu(1) N(2) 75.2(2) 1_555 1_555 1_555 yes
O(2) Cu(1) N(4) 138.3(2) 1_555 1_555 1_555 yes
O(4) Cu(1) N(2) 120.8(2) 1_555 1_555 1_555 yes
O(4) Cu(1) N(4) 78.5(2) 1_555 1_555 1_555 yes
N(2) Cu(1) N(4) 144.2(2) 1_555 1_555 1_555 yes
N(1) Cu(2) N(3) 137.0(3) 1_555 1_555 1_555 yes
F(7) P(1) F(8) 93.4(3) 1_555 1_555 1_555 yes
F(7) P(1) F(9) 90.7(3) 1_555 1_555 1_555 yes
F(7) P(1) F(10) 88.5(3) 1_555 1_555 1_555 yes
F(7) P(1) F(11) 90.5(3) 1_555 1_555 1_555 yes
F(7) P(1) F(12) 177.4(4) 1_555 1_555 1_555 yes
F(8) P(1) F(9) 91.2(4) 1_555 1_555 1_555 yes
F(8) P(1) F(10) 177.9(3) 1_555 1_555 1_555 yes
F(8) P(1) F(11) 91.3(3) 1_555 1_555 1_555 yes
F(8) P(1) F(12) 89.0(4) 1_555 1_555 1_555 yes
F(9) P(1) F(10) 89.7(4) 1_555 1_555 1_555 yes
F(9) P(1) F(11) 177.2(4) 1_555 1_555 1_555 yes
F(9) P(1) F(12) 90.1(4) 1_555 1_555 1_555 yes
F(10) P(1) F(11) 87.7(3) 1_555 1_555 1_555 yes
F(10) P(1) F(12) 89.0(3) 1_555 1_555 1_555 yes
F(11) P(1) F(12) 88.6(3) 1_555 1_555 1_555 yes
F(1) P(2) F(2) 89.5(4) 1_555 1_555 1_555 yes
F(1) P(2) F(3) 88.9(3) 1_555 1_555 1_555 yes
F(1) P(2) F(4) 89.9(4) 1_555 1_555 1_555 yes
F(1) P(2) F(5) 90.0(3) 1_555 1_555 1_555 yes
F(1) P(2) F(6) 179.0(3) 1_555 1_555 1_555 yes
F(2) P(2) F(3) 89.4(3) 1_555 1_555 1_555 yes
F(2) P(2) F(4) 178.5(4) 1_555 1_555 1_555 yes
F(2) P(2) F(5) 88.8(3) 1_555 1_555 1_555 yes
F(2) P(2) F(6) 89.8(3) 1_555 1_555 1_555 yes
F(3) P(2) F(4) 91.9(3) 1_555 1_555 1_555 yes
F(3) P(2) F(5) 178.0(4) 1_555 1_555 1_555 yes
F(3) P(2) F(6) 91.8(3) 1_555 1_555 1_555 yes
F(4) P(2) F(5) 89.8(3) 1_555 1_555 1_555 yes
F(4) P(2) F(6) 90.9(4) 1_555 1_555 1_555 yes
F(5) P(2) F(6) 89.3(3) 1_555 1_555 1_555 yes
C(14) O(1) C(15) 114.1(6) 1_555 1_555 1_555 yes
Cu(1) O(2) C(32) 110.2(4) 1_555 1_555 1_555 yes
Cu(1) O(2) C(33) 123.4(4) 1_555 1_555 1_555 yes
C(32) O(2) C(33) 119.7(5) 1_555 1_555 1_555 yes
C(56) O(3) C(57) 110.5(5) 1_555 1_555 1_555 yes
Cu(1) O(4) C(74) 111.7(4) 1_555 1_555 1_555 yes
Cu(1) O(4) C(75) 130.0(4) 1_555 1_555 1_555 yes
C(74) O(4) C(75) 118.2(5) 1_555 1_555 1_555 yes
Cu(2) N(1) C(9) 119.6(5) 1_555 1_555 1_555 yes
Cu(2) N(1) C(13) 118.4(5) 1_555 1_555 1_555 yes
C(9) N(1) C(13) 120.9(7) 1_555 1_555 1_555 yes
Cu(1) N(2) C(27) 118.8(5) 1_555 1_555 1_555 yes
Cu(1) N(2) C(31) 119.7(5) 1_555 1_555 1_555 yes
C(27) N(2) C(31) 121.5(6) 1_555 1_555 1_555 yes
Cu(2) N(3) C(51) 119.4(5) 1_555 1_555 1_555 yes
Cu(2) N(3) C(55) 124.6(5) 1_555 1_555 1_555 yes
C(51) N(3) C(55) 116.0(7) 1_555 1_555 1_555 yes
Cu(1) N(4) C(69) 119.6(5) 1_555 1_555 1_555 yes
Cu(1) N(4) C(73) 120.4(5) 1_555 1_555 1_555 yes
C(69) N(4) C(73) 116.3(6) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 120.9(7) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 119.6(7) 1_555 1_555 1_555 yes
C(6) C(1) C(7) 119.6(8) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 119.8(7) 1_555 1_555 1_555 yes
C(1) C(2) C(25) 119.9(7) 1_555 1_555 1_555 yes
C(3) C(2) C(25) 120.3(7) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 120.1(8) 1_555 1_555 1_555 yes
C(2) C(3) H(1) 119.8 1_555 1_555 1_555 no
C(4) C(3) H(1) 120.1 1_555 1_555 1_555 no
C(3) C(4) C(5) 120.5(8) 1_555 1_555 1_555 yes
C(3) C(4) H(2) 120.1 1_555 1_555 1_555 no
C(5) C(4) H(2) 119.4 1_555 1_555 1_555 no
C(4) C(5) C(6) 121.0(8) 1_555 1_555 1_555 yes
C(4) C(5) H(3) 120.6 1_555 1_555 1_555 no
C(6) C(5) H(3) 118.5 1_555 1_555 1_555 no
C(1) C(6) C(5) 117.7(8) 1_555 1_555 1_555 yes
C(1) C(6) H(4) 121.2 1_555 1_555 1_555 no
C(5) C(6) H(4) 121.0 1_555 1_555 1_555 no
C(1) C(7) C(8) 173.8(9) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 173.4(9) 1_555 1_555 1_555 yes
N(1) C(9) C(8) 120.9(7) 1_555 1_555 1_555 yes
N(1) C(9) C(10) 119.5(7) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 119.4(7) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 119.5(8) 1_555 1_555 1_555 yes
C(9) C(10) H(5) 120.6 1_555 1_555 1_555 no
C(11) C(10) H(5) 119.8 1_555 1_555 1_555 no
C(10) C(11) C(12) 120.6(8) 1_555 1_555 1_555 yes
C(10) C(11) H(6) 118.7 1_555 1_555 1_555 no
C(12) C(11) H(6) 120.6 1_555 1_555 1_555 no
C(11) C(12) C(13) 117.1(7) 1_555 1_555 1_555 yes
C(11) C(12) H(7) 121.6 1_555 1_555 1_555 no
C(13) C(12) H(7) 121.3 1_555 1_555 1_555 no
N(1) C(13) C(12) 122.0(8) 1_555 1_555 1_555 yes
N(1) C(13) C(14) 120.1(7) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 117.9(7) 1_555 1_555 1_555 yes
O(1) C(14) C(13) 112.3(7) 1_555 1_555 1_555 yes
O(1) C(14) H(8) 108.4 1_555 1_555 1_555 no
O(1) C(14) H(9) 107.4 1_555 1_555 1_555 no
C(13) C(14) H(8) 111.7 1_555 1_555 1_555 no
C(13) C(14) H(9) 110.3 1_555 1_555 1_555 no
H(8) C(14) H(9) 106.5 1_555 1_555 1_555 no
O(1) C(15) C(16) 109.1(6) 1_555 1_555 1_555 yes
O(1) C(15) C(20) 107.6(6) 1_555 1_555 1_555 yes
O(1) C(15) H(10) 109.4 1_555 1_555 1_555 no
C(16) C(15) C(20) 112.4(6) 1_555 1_555 1_555 yes
C(16) C(15) H(10) 109.3 1_555 1_555 1_555 no
C(20) C(15) H(10) 108.9 1_555 1_555 1_555 no
C(15) C(16) C(17) 111.5(7) 1_555 1_555 1_555 yes
C(15) C(16) H(11) 109.5 1_555 1_555 1_555 no
C(15) C(16) H(12) 108.2 1_555 1_555 1_555 no
C(17) C(16) H(11) 110.2 1_555 1_555 1_555 no
C(17) C(16) H(12) 108.8 1_555 1_555 1_555 no
H(11) C(16) H(12) 108.4 1_555 1_555 1_555 no
C(16) C(17) C(18) 109.7(7) 1_555 1_555 1_555 yes
C(16) C(17) C(21) 109.0(8) 1_555 1_555 1_555 yes
C(16) C(17) H(13) 109.1 1_555 1_555 1_555 no
C(18) C(17) C(21) 111.4(7) 1_555 1_555 1_555 yes
C(18) C(17) H(13) 109.1 1_555 1_555 1_555 no
C(21) C(17) H(13) 108.5 1_555 1_555 1_555 no
C(17) C(18) C(19) 110.4(6) 1_555 1_555 1_555 yes
C(17) C(18) H(14) 109.9 1_555 1_555 1_555 no
C(17) C(18) H(15) 108.4 1_555 1_555 1_555 no
C(19) C(18) H(14) 111.3 1_555 1_555 1_555 no
C(19) C(18) H(15) 109.3 1_555 1_555 1_555 no
H(14) C(18) H(15) 107.5 1_555 1_555 1_555 no
C(18) C(19) C(20) 110.8(6) 1_555 1_555 1_555 yes
C(18) C(19) H(16) 109.4 1_555 1_555 1_555 no
C(18) C(19) H(17) 110.2 1_555 1_555 1_555 no
C(20) C(19) H(16) 109.4 1_555 1_555 1_555 no
C(20) C(19) H(17) 110.1 1_555 1_555 1_555 no
H(16) C(19) H(17) 106.9 1_555 1_555 1_555 no
C(15) C(20) C(19) 109.6(6) 1_555 1_555 1_555 yes
C(15) C(20) C(22) 112.8(6) 1_555 1_555 1_555 yes
C(15) C(20) H(18) 107.0 1_555 1_555 1_555 no
C(19) C(20) C(22) 112.0(6) 1_555 1_555 1_555 yes
C(19) C(20) H(18) 106.4 1_555 1_555 1_555 no
C(22) C(20) H(18) 108.8 1_555 1_555 1_555 no
C(17) C(21) H(19) 109.3 1_555 1_555 1_555 no
C(17) C(21) H(20) 111 1_555 1_555 1_555 no
C(17) C(21) H(21) 110.3 1_555 1_555 1_555 no
H(19) C(21) H(20) 109.1 1_555 1_555 1_555 no
H(19) C(21) H(21) 107 1_555 1_555 1_555 no
H(20) C(21) H(21) 109 1_555 1_555 1_555 no
C(20) C(22) C(23) 112.1(6) 1_555 1_555 1_555 yes
C(20) C(22) C(24) 113.9(7) 1_555 1_555 1_555 yes
C(20) C(22) H(22) 106.8 1_555 1_555 1_555 no
C(23) C(22) C(24) 110.7(7) 1_555 1_555 1_555 yes
C(23) C(22) H(22) 105.6 1_555 1_555 1_555 no
C(24) C(22) H(22) 107.2 1_555 1_555 1_555 no
C(22) C(23) H(23) 110.2 1_555 1_555 1_555 no
C(22) C(23) H(24) 108.6 1_555 1_555 1_555 no
C(22) C(23) H(25) 110.8 1_555 1_555 1_555 no
H(23) C(23) H(24) 108.4 1_555 1_555 1_555 no
H(23) C(23) H(25) 109.7 1_555 1_555 1_555 no
H(24) C(23) H(25) 109.1 1_555 1_555 1_555 no
C(22) C(24) H(26) 111.2 1_555 1_555 1_555 no
C(22) C(24) H(27) 111.2 1_555 1_555 1_555 no
C(22) C(24) H(28) 111.8 1_555 1_555 1_555 no
H(26) C(24) H(27) 107.7 1_555 1_555 1_555 no
H(26) C(24) H(28) 106.9 1_555 1_555 1_555 no
H(27) C(24) H(28) 107.8 1_555 1_555 1_555 no
C(2) C(25) C(26) 177.5(9) 1_555 1_555 1_555 yes
C(25) C(26) C(27) 174.2(8) 1_555 1_555 1_555 yes
N(2) C(27) C(26) 115.7(7) 1_555 1_555 1_555 yes
N(2) C(27) C(28) 121.3(6) 1_555 1_555 1_555 yes
C(26) C(27) C(28) 123.0(7) 1_555 1_555 1_555 yes
C(27) C(28) C(29) 118.2(7) 1_555 1_555 1_555 yes
C(27) C(28) H(29) 120.9 1_555 1_555 1_555 no
C(29) C(28) H(29) 120.9 1_555 1_555 1_555 no
C(28) C(29) C(30) 121.0(8) 1_555 1_555 1_555 yes
C(28) C(29) H(30) 118.2 1_555 1_555 1_555 no
C(30) C(29) H(30) 120.7 1_555 1_555 1_555 no
C(29) C(30) C(31) 118.9(6) 1_555 1_555 1_555 yes
C(29) C(30) H(31) 121.5 1_555 1_555 1_555 no
C(31) C(30) H(31) 119.6 1_555 1_555 1_555 no
N(2) C(31) C(30) 119.1(6) 1_555 1_555 1_555 yes
N(2) C(31) C(32) 117.7(6) 1_555 1_555 1_555 yes
C(30) C(31) C(32) 123.2(6) 1_555 1_555 1_555 yes
O(2) C(32) C(31) 109.0(5) 1_555 1_555 1_555 yes
O(2) C(32) H(32) 111.5 1_555 1_555 1_555 no
O(2) C(32) H(33) 110.9 1_555 1_555 1_555 no
C(31) C(32) H(32) 109.0 1_555 1_555 1_555 no
C(31) C(32) H(33) 108.0 1_555 1_555 1_555 no
H(32) C(32) H(33) 108.3 1_555 1_555 1_555 no
O(2) C(33) C(34) 109.5(6) 1_555 1_555 1_555 yes
O(2) C(33) C(38) 114.0(6) 1_555 1_555 1_555 yes
O(2) C(33) H(34) 106.7 1_555 1_555 1_555 no
C(34) C(33) C(38) 112.8(5) 1_555 1_555 1_555 yes
C(34) C(33) H(34) 107.0 1_555 1_555 1_555 no
C(38) C(33) H(34) 106.4 1_555 1_555 1_555 no
C(33) C(34) C(35) 109.0(7) 1_555 1_555 1_555 yes
C(33) C(34) H(35) 110.4 1_555 1_555 1_555 no
C(33) C(34) H(36) 111.0 1_555 1_555 1_555 no
C(35) C(34) H(35) 109.2 1_555 1_555 1_555 no
C(35) C(34) H(36) 109.5 1_555 1_555 1_555 no
H(35) C(34) H(36) 107.7 1_555 1_555 1_555 no
C(34) C(35) C(36) 109.3(7) 1_555 1_555 1_555 yes
C(34) C(35) C(39) 111.2(8) 1_555 1_555 1_555 yes
C(34) C(35) H(37) 108.9 1_555 1_555 1_555 no
C(36) C(35) C(39) 112.7(6) 1_555 1_555 1_555 yes
C(36) C(35) H(37) 107.4 1_555 1_555 1_555 no
C(39) C(35) H(37) 107.2 1_555 1_555 1_555 no
C(35) C(36) C(37) 111.9(6) 1_555 1_555 1_555 yes
C(35) C(36) H(38) 108.8 1_555 1_555 1_555 no
C(35) C(36) H(39) 108.4 1_555 1_555 1_555 no
C(37) C(36) H(38) 109.3 1_555 1_555 1_555 no
C(37) C(36) H(39) 110.9 1_555 1_555 1_555 no
H(38) C(36) H(39) 107.5 1_555 1_555 1_555 no
C(36) C(37) C(38) 112.6(7) 1_555 1_555 1_555 yes
C(36) C(37) H(40) 109.5 1_555 1_555 1_555 no
C(36) C(37) H(41) 108.3 1_555 1_555 1_555 no
C(38) C(37) H(40) 109.2 1_555 1_555 1_555 no
C(38) C(37) H(41) 109.0 1_555 1_555 1_555 no
H(40) C(37) H(41) 108.2 1_555 1_555 1_555 no
C(33) C(38) C(37) 108.9(6) 1_555 1_555 1_555 yes
C(33) C(38) C(40) 111.9(5) 1_555 1_555 1_555 yes
C(33) C(38) H(42) 107.3 1_555 1_555 1_555 no
C(37) C(38) C(40) 112.7(6) 1_555 1_555 1_555 yes
C(37) C(38) H(42) 108.2 1_555 1_555 1_555 no
C(40) C(38) H(42) 107.7 1_555 1_555 1_555 no
C(35) C(39) H(43) 111.5 1_555 1_555 1_555 no
C(35) C(39) H(44) 114.1 1_555 1_555 1_555 no
C(35) C(39) H(45) 111.5 1_555 1_555 1_555 no
H(43) C(39) H(44) 107.7 1_555 1_555 1_555 no
H(43) C(39) H(45) 105 1_555 1_555 1_555 no
H(44) C(39) H(45) 105.9 1_555 1_555 1_555 no
C(38) C(40) C(41) 110.7(6) 1_555 1_555 1_555 yes
C(38) C(40) C(42) 114.2(7) 1_555 1_555 1_555 yes
C(38) C(40) H(46) 107.8 1_555 1_555 1_555 no
C(41) C(40) C(42) 110.2(7) 1_555 1_555 1_555 yes
C(41) C(40) H(46) 106.9 1_555 1_555 1_555 no
C(42) C(40) H(46) 106.6 1_555 1_555 1_555 no
C(40) C(41) H(47) 110.2 1_555 1_555 1_555 no
C(40) C(41) H(48) 110.8 1_555 1_555 1_555 no
C(40) C(41) H(49) 110.4 1_555 1_555 1_555 no
H(47) C(41) H(48) 108 1_555 1_555 1_555 no
H(47) C(41) H(49) 108.5 1_555 1_555 1_555 no
H(48) C(41) H(49) 108.9 1_555 1_555 1_555 no
C(40) C(42) H(50) 110.3 1_555 1_555 1_555 no
C(40) C(42) H(51) 111.6 1_555 1_555 1_555 no
C(40) C(42) H(52) 111.4 1_555 1_555 1_555 no
H(50) C(42) H(51) 107.3 1_555 1_555 1_555 no
H(50) C(42) H(52) 107.7 1_555 1_555 1_555 no
H(51) C(42) H(52) 108.4 1_555 1_555 1_555 no
C(44) C(43) C(48) 118.1(7) 1_555 1_555 1_555 yes
C(44) C(43) C(49) 119.7(6) 1_555 1_555 1_555 yes
C(48) C(43) C(49) 122.2(7) 1_555 1_555 1_555 yes
C(43) C(44) C(45) 118.6(7) 1_555 1_555 1_555 yes
C(43) C(44) C(67) 117.2(7) 1_555 1_555 1_555 yes
C(45) C(44) C(67) 124.2(8) 1_555 1_555 1_555 yes
C(44) C(45) C(46) 121.4(9) 1_555 1_555 1_555 yes
C(44) C(45) H(53) 118.0 1_555 1_555 1_555 no
C(46) C(45) H(53) 120.6 1_555 1_555 1_555 no
C(45) C(46) C(47) 120.5(8) 1_555 1_555 1_555 yes
C(45) C(46) H(54) 118.8 1_555 1_555 1_555 no
C(47) C(46) H(54) 120.7 1_555 1_555 1_555 no
C(46) C(47) C(48) 119.4(7) 1_555 1_555 1_555 yes
C(46) C(47) H(55) 119.8 1_555 1_555 1_555 no
C(48) C(47) H(55) 120.7 1_555 1_555 1_555 no
C(43) C(48) C(47) 121.9(8) 1_555 1_555 1_555 yes
C(43) C(48) H(56) 118.0 1_555 1_555 1_555 no
C(47) C(48) H(56) 120.1 1_555 1_555 1_555 no
C(43) C(49) C(50) 175.6(8) 1_555 1_555 1_555 yes
C(49) C(50) C(51) 176.5(9) 1_555 1_555 1_555 yes
N(3) C(51) C(50) 115.0(7) 1_555 1_555 1_555 yes
N(3) C(51) C(52) 124.2(6) 1_555 1_555 1_555 yes
C(50) C(51) C(52) 120.7(6) 1_555 1_555 1_555 yes
C(51) C(52) C(53) 117.5(7) 1_555 1_555 1_555 yes
C(51) C(52) H(57) 121.3 1_555 1_555 1_555 no
C(53) C(52) H(57) 121.2 1_555 1_555 1_555 no
C(52) C(53) C(54) 118.2(8) 1_555 1_555 1_555 yes
C(52) C(53) H(58) 120.4 1_555 1_555 1_555 no
C(54) C(53) H(58) 121.2 1_555 1_555 1_555 no
C(53) C(54) C(55) 120.8(7) 1_555 1_555 1_555 yes
C(53) C(54) H(59) 119.3 1_555 1_555 1_555 no
C(55) C(54) H(59) 119.8 1_555 1_555 1_555 no
N(3) C(55) C(54) 123.3(6) 1_555 1_555 1_555 yes
N(3) C(55) C(56) 117.6(7) 1_555 1_555 1_555 yes
C(54) C(55) C(56) 119.1(6) 1_555 1_555 1_555 yes
O(3) C(56) C(55) 110.4(5) 1_555 1_555 1_555 yes
O(3) C(56) H(60) 109.1 1_555 1_555 1_555 no
O(3) C(56) H(61) 108.1 1_555 1_555 1_555 no
C(55) C(56) H(60) 111.5 1_555 1_555 1_555 no
C(55) C(56) H(61) 110.1 1_555 1_555 1_555 no
H(60) C(56) H(61) 107.5 1_555 1_555 1_555 no
O(3) C(57) C(58) 110.3(6) 1_555 1_555 1_555 yes
O(3) C(57) C(62) 108.8(5) 1_555 1_555 1_555 yes
O(3) C(57) H(62) 108.2 1_555 1_555 1_555 no
C(58) C(57) C(62) 112.9(6) 1_555 1_555 1_555 yes
C(58) C(57) H(62) 108.8 1_555 1_555 1_555 no
C(62) C(57) H(62) 107.8 1_555 1_555 1_555 no
C(57) C(58) C(59) 113.5(6) 1_555 1_555 1_555 yes
C(57) C(58) H(63) 108.3 1_555 1_555 1_555 no
C(57) C(58) H(64) 108.8 1_555 1_555 1_555 no
C(59) C(58) H(63) 109.3 1_555 1_555 1_555 no
C(59) C(58) H(64) 109.5 1_555 1_555 1_555 no
H(63) C(58) H(64) 107.3 1_555 1_555 1_555 no
C(58) C(59) C(60) 110.0(6) 1_555 1_555 1_555 yes
C(58) C(59) C(63) 111.5(7) 1_555 1_555 1_555 yes
C(58) C(59) H(65) 106.9 1_555 1_555 1_555 no
C(60) C(59) C(63) 112.6(7) 1_555 1_555 1_555 yes
C(60) C(59) H(65) 108.0 1_555 1_555 1_555 no
C(63) C(59) H(65) 107.7 1_555 1_555 1_555 no
C(59) C(60) C(61) 112.4(7) 1_555 1_555 1_555 yes
C(59) C(60) H(66) 109.3 1_555 1_555 1_555 no
C(59) C(60) H(67) 108.7 1_555 1_555 1_555 no
C(61) C(60) H(66) 108.8 1_555 1_555 1_555 no
C(61) C(60) H(67) 108.5 1_555 1_555 1_555 no
H(66) C(60) H(67) 109.1 1_555 1_555 1_555 no
C(60) C(61) C(62) 112.1(6) 1_555 1_555 1_555 yes
C(60) C(61) H(68) 109.8 1_555 1_555 1_555 no
C(60) C(61) H(69) 109.4 1_555 1_555 1_555 no
C(62) C(61) H(68) 108.9 1_555 1_555 1_555 no
C(62) C(61) H(69) 108.7 1_555 1_555 1_555 no
H(68) C(61) H(69) 108.0 1_555 1_555 1_555 no
C(57) C(62) C(61) 109.8(6) 1_555 1_555 1_555 yes
C(57) C(62) C(64) 111.4(6) 1_555 1_555 1_555 yes
C(57) C(62) H(70) 106.1 1_555 1_555 1_555 no
C(61) C(62) C(64) 114.3(6) 1_555 1_555 1_555 yes
C(61) C(62) H(70) 107.4 1_555 1_555 1_555 no
C(64) C(62) H(70) 107.4 1_555 1_555 1_555 no
C(59) C(63) H(71) 110.6 1_555 1_555 1_555 no
C(59) C(63) H(72) 109.6 1_555 1_555 1_555 no
C(59) C(63) H(73) 110.5 1_555 1_555 1_555 no
H(71) C(63) H(72) 108.3 1_555 1_555 1_555 no
H(71) C(63) H(73) 108.8 1_555 1_555 1_555 no
H(72) C(63) H(73) 109.1 1_555 1_555 1_555 no
C(62) C(64) C(65) 113.4(6) 1_555 1_555 1_555 yes
C(62) C(64) C(66) 111.0(7) 1_555 1_555 1_555 yes
C(62) C(64) H(74) 108.0 1_555 1_555 1_555 no
C(65) C(64) C(66) 108.8(7) 1_555 1_555 1_555 yes
C(65) C(64) H(74) 107.9 1_555 1_555 1_555 no
C(66) C(64) H(74) 107.5 1_555 1_555 1_555 no
C(64) C(65) H(75) 110.3 1_555 1_555 1_555 no
C(64) C(65) H(76) 111.7 1_555 1_555 1_555 no
C(64) C(65) H(77) 109.5 1_555 1_555 1_555 no
H(75) C(65) H(76) 109.4 1_555 1_555 1_555 no
H(75) C(65) H(77) 106.9 1_555 1_555 1_555 no
H(76) C(65) H(77) 108.8 1_555 1_555 1_555 no
C(64) C(66) H(78) 109.8 1_555 1_555 1_555 no
C(64) C(66) H(79) 110.5 1_555 1_555 1_555 no
C(64) C(66) H(80) 110.5 1_555 1_555 1_555 no
H(78) C(66) H(79) 108.4 1_555 1_555 1_555 no
H(78) C(66) H(80) 108.8 1_555 1_555 1_555 no
H(79) C(66) H(80) 108.8 1_555 1_555 1_555 no
C(44) C(67) C(68) 178.0(8) 1_555 1_555 1_555 yes
C(67) C(68) C(69) 174.6(9) 1_555 1_555 1_555 yes
N(4) C(69) C(68) 115.7(6) 1_555 1_555 1_555 yes
N(4) C(69) C(70) 122.9(7) 1_555 1_555 1_555 yes
C(68) C(69) C(70) 121.4(7) 1_555 1_555 1_555 yes
C(69) C(70) C(71) 117.4(8) 1_555 1_555 1_555 yes
C(69) C(70) H(81) 120.5 1_555 1_555 1_555 no
C(71) C(70) H(81) 122.1 1_555 1_555 1_555 no
C(70) C(71) C(72) 120.8(7) 1_555 1_555 1_555 yes
C(70) C(71) H(82) 119.2 1_555 1_555 1_555 no
C(72) C(71) H(82) 120.0 1_555 1_555 1_555 no
C(71) C(72) C(73) 119.3(7) 1_555 1_555 1_555 yes
C(71) C(72) H(83) 121.1 1_555 1_555 1_555 no
C(73) C(72) H(83) 119.6 1_555 1_555 1_555 no
N(4) C(73) C(72) 123.2(7) 1_555 1_555 1_555 yes
N(4) C(73) C(74) 116.9(6) 1_555 1_555 1_555 yes
C(72) C(73) C(74) 119.8(6) 1_555 1_555 1_555 yes
O(4) C(74) C(73) 108.8(6) 1_555 1_555 1_555 yes
O(4) C(74) H(84) 112.2 1_555 1_555 1_555 no
O(4) C(74) H(85) 110.4 1_555 1_555 1_555 no
C(73) C(74) H(84) 109.8 1_555 1_555 1_555 no
C(73) C(74) H(85) 107.8 1_555 1_555 1_555 no
H(84) C(74) H(85) 107.6 1_555 1_555 1_555 no
O(4) C(75) C(76) 111.4(6) 1_555 1_555 1_555 yes
O(4) C(75) C(80) 113.6(5) 1_555 1_555 1_555 yes
O(4) C(75) H(86) 106.4 1_555 1_555 1_555 no
C(76) C(75) C(80) 112.3(6) 1_555 1_555 1_555 yes
C(76) C(75) H(86) 106.1 1_555 1_555 1_555 no
C(80) C(75) H(86) 106.3 1_555 1_555 1_555 no
C(75) C(76) C(77) 112.5(7) 1_555 1_555 1_555 yes
C(75) C(76) H(87) 109.3 1_555 1_555 1_555 no
C(75) C(76) H(88) 109.5 1_555 1_555 1_555 no
C(77) C(76) H(87) 108.8 1_555 1_555 1_555 no
C(77) C(76) H(88) 109.2 1_555 1_555 1_555 no
H(87) C(76) H(88) 107.4 1_555 1_555 1_555 no
C(76) C(77) C(78) 110.2(6) 1_555 1_555 1_555 yes
C(76) C(77) C(81) 113.3(8) 1_555 1_555 1_555 yes
C(76) C(77) H(89) 107.4 1_555 1_555 1_555 no
C(78) C(77) C(81) 112.2(7) 1_555 1_555 1_555 yes
C(78) C(77) H(89) 105.8 1_555 1_555 1_555 no
C(81) C(77) H(89) 107.5 1_555 1_555 1_555 no
C(77) C(78) C(79) 110.9(6) 1_555 1_555 1_555 yes
C(77) C(78) H(90) 109.4 1_555 1_555 1_555 no
C(77) C(78) H(91) 108.5 1_555 1_555 1_555 no
C(79) C(78) H(90) 110.8 1_555 1_555 1_555 no
C(79) C(78) H(91) 109.4 1_555 1_555 1_555 no
H(90) C(78) H(91) 107.8 1_555 1_555 1_555 no
C(78) C(79) C(80) 114.3(7) 1_555 1_555 1_555 yes
C(78) C(79) H(92) 107.9 1_555 1_555 1_555 no
C(78) C(79) H(93) 109.0 1_555 1_555 1_555 no
C(80) C(79) H(92) 108.2 1_555 1_555 1_555 no
C(80) C(79) H(93) 109.8 1_555 1_555 1_555 no
H(92) C(79) H(93) 107.3 1_555 1_555 1_555 no
C(75) C(80) C(79) 107.4(5) 1_555 1_555 1_555 yes
C(75) C(80) C(82) 114.7(6) 1_555 1_555 1_555 yes
C(75) C(80) H(94) 107.2 1_555 1_555 1_555 no
C(79) C(80) C(82) 113.6(6) 1_555 1_555 1_555 yes
C(79) C(80) H(94) 106.2 1_555 1_555 1_555 no
C(82) C(80) H(94) 107.3 1_555 1_555 1_555 no
C(77) C(81) H(95) 110.9 1_555 1_555 1_555 no
C(77) C(81) H(96) 110.9 1_555 1_555 1_555 no
C(77) C(81) H(97) 111.0 1_555 1_555 1_555 no
H(95) C(81) H(96) 107.5 1_555 1_555 1_555 no
H(95) C(81) H(97) 107.7 1_555 1_555 1_555 no
H(96) C(81) H(97) 108 1_555 1_555 1_555 no
C(80) C(82) C(83) 114.2(6) 1_555 1_555 1_555 yes
C(80) C(82) C(84) 111.5(7) 1_555 1_555 1_555 yes
C(80) C(82) H(98) 107.7 1_555 1_555 1_555 no
C(83) C(82) C(84) 110.5(7) 1_555 1_555 1_555 yes
C(83) C(82) H(98) 105.9 1_555 1_555 1_555 no
C(84) C(82) H(98) 106.5 1_555 1_555 1_555 no
C(82) C(83) H(99) 111.7 1_555 1_555 1_555 no
C(82) C(83) H(100) 110.6 1_555 1_555 1_555 no
C(82) C(83) H(101) 109.7 1_555 1_555 1_555 no
H(99) C(83) H(100) 108.7 1_555 1_555 1_555 no
H(99) C(83) H(101) 108.4 1_555 1_555 1_555 no
H(100) C(83) H(101) 107.7 1_555 1_555 1_555 no
C(82) C(84) H(102) 109.2 1_555 1_555 1_555 no
C(82) C(84) H(103) 109.8 1_555 1_555 1_555 no
C(82) C(84) H(104) 110.9 1_555 1_555 1_555 no
H(102) C(84) H(103) 108 1_555 1_555 1_555 no
H(102) C(84) H(104) 109.0 1_555 1_555 1_555 no
H(103) C(84) H(104) 109.2 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu(1) O(2) 2.272(4) 1_555 1_555 yes
Cu(1) O(4) 2.237(5) 1_555 1_555 yes
Cu(1) N(2) 1.994(6) 1_555 1_555 yes
Cu(1) N(4) 1.868(6) 1_555 1_555 yes
Cu(2) N(1) 2.047(6) 1_555 1_555 yes
Cu(2) N(3) 1.917(7) 1_555 1_555 yes
P(1) F(7) 1.600(5) 1_555 1_555 yes
P(1) F(8) 1.572(6) 1_555 1_555 yes
P(1) F(9) 1.559(6) 1_555 1_555 yes
P(1) F(10) 1.612(5) 1_555 1_555 yes
P(1) F(11) 1.581(5) 1_555 1_555 yes
P(1) F(12) 1.576(6) 1_555 1_555 yes
P(2) F(1) 1.598(5) 1_555 1_555 yes
P(2) F(2) 1.609(6) 1_555 1_555 yes
P(2) F(3) 1.592(5) 1_555 1_555 yes
P(2) F(4) 1.583(6) 1_555 1_555 yes
P(2) F(5) 1.566(5) 1_555 1_555 yes
P(2) F(6) 1.580(5) 1_555 1_555 yes
O(1) C(14) 1.393(9) 1_555 1_555 yes
O(1) C(15) 1.464(9) 1_555 1_555 yes
O(2) C(32) 1.400(8) 1_555 1_555 yes
O(2) C(33) 1.439(8) 1_555 1_555 yes
O(3) C(56) 1.414(9) 1_555 1_555 yes
O(3) C(57) 1.456(8) 1_555 1_555 yes
O(4) C(74) 1.401(8) 1_555 1_555 yes
O(4) C(75) 1.442(8) 1_555 1_555 yes
N(1) C(9) 1.34(1) 1_555 1_555 yes
N(1) C(13) 1.334(9) 1_555 1_555 yes
N(2) C(27) 1.339(9) 1_555 1_555 yes
N(2) C(31) 1.347(8) 1_555 1_555 yes
N(3) C(51) 1.376(9) 1_555 1_555 yes
N(3) C(55) 1.326(9) 1_555 1_555 yes
N(4) C(69) 1.388(9) 1_555 1_555 yes
N(4) C(73) 1.339(8) 1_555 1_555 yes
C(1) C(2) 1.37(1) 1_555 1_555 yes
C(1) C(6) 1.43(1) 1_555 1_555 yes
C(1) C(7) 1.45(1) 1_555 1_555 yes
C(2) C(3) 1.39(1) 1_555 1_555 yes
C(2) C(25) 1.45(1) 1_555 1_555 yes
C(3) C(4) 1.39(1) 1_555 1_555 yes
C(3) H(1) 0.999 1_555 1_555 no
C(4) C(5) 1.37(1) 1_555 1_555 yes
C(4) H(2) 0.968 1_555 1_555 no
C(5) C(6) 1.40(1) 1_555 1_555 yes
C(5) H(3) 0.961 1_555 1_555 no
C(6) H(4) 1.000 1_555 1_555 no
C(7) C(8) 1.19(1) 1_555 1_555 yes
C(8) C(9) 1.40(1) 1_555 1_555 yes
C(9) C(10) 1.40(1) 1_555 1_555 yes
C(10) C(11) 1.36(1) 1_555 1_555 yes
C(10) H(5) 0.980 1_555 1_555 no
C(11) C(12) 1.40(1) 1_555 1_555 yes
C(11) H(6) 0.966 1_555 1_555 no
C(12) C(13) 1.38(1) 1_555 1_555 yes
C(12) H(7) 0.957 1_555 1_555 no
C(13) C(14) 1.46(1) 1_555 1_555 yes
C(14) H(8) 0.952 1_555 1_555 no
C(14) H(9) 0.984 1_555 1_555 no
C(15) C(16) 1.55(1) 1_555 1_555 yes
C(15) C(20) 1.512(10) 1_555 1_555 yes
C(15) H(10) 0.961 1_555 1_555 no
C(16) C(17) 1.52(1) 1_555 1_555 yes
C(16) H(11) 0.951 1_555 1_555 no
C(16) H(12) 0.961 1_555 1_555 no
C(17) C(18) 1.52(1) 1_555 1_555 yes
C(17) C(21) 1.54(1) 1_555 1_555 yes
C(17) H(13) 0.962 1_555 1_555 no
C(18) C(19) 1.55(1) 1_555 1_555 yes
C(18) H(14) 0.955 1_555 1_555 no
C(18) H(15) 0.969 1_555 1_555 no
C(19) C(20) 1.565(10) 1_555 1_555 yes
C(19) H(16) 0.964 1_555 1_555 no
C(19) H(17) 0.967 1_555 1_555 no
C(20) C(22) 1.545(10) 1_555 1_555 yes
C(20) H(18) 0.966 1_555 1_555 no
C(21) H(19) 0.965 1_555 1_555 no
C(21) H(20) 0.939 1_555 1_555 no
C(21) H(21) 0.962 1_555 1_555 no
C(22) C(23) 1.52(1) 1_555 1_555 yes
C(22) C(24) 1.54(1) 1_555 1_555 yes
C(22) H(22) 0.971 1_555 1_555 no
C(23) H(23) 0.953 1_555 1_555 no
C(23) H(24) 0.960 1_555 1_555 no
C(23) H(25) 0.945 1_555 1_555 no
C(24) H(26) 0.966 1_555 1_555 no
C(24) H(27) 0.955 1_555 1_555 no
C(24) H(28) 0.965 1_555 1_555 no
C(25) C(26) 1.21(1) 1_555 1_555 yes
C(26) C(27) 1.421(10) 1_555 1_555 yes
C(27) C(28) 1.40(1) 1_555 1_555 yes
C(28) C(29) 1.37(1) 1_555 1_555 yes
C(28) H(29) 0.960 1_555 1_555 no
C(29) C(30) 1.38(1) 1_555 1_555 yes
C(29) H(30) 0.963 1_555 1_555 no
C(30) C(31) 1.42(1) 1_555 1_555 yes
C(30) H(31) 0.965 1_555 1_555 no
C(31) C(32) 1.480(10) 1_555 1_555 yes
C(32) H(32) 0.951 1_555 1_555 no
C(32) H(33) 0.962 1_555 1_555 no
C(33) C(34) 1.54(1) 1_555 1_555 yes
C(33) C(38) 1.519(9) 1_555 1_555 yes
C(33) H(34) 0.969 1_555 1_555 no
C(34) C(35) 1.54(1) 1_555 1_555 yes
C(34) H(35) 0.974 1_555 1_555 no
C(34) H(36) 0.948 1_555 1_555 no
C(35) C(36) 1.49(1) 1_555 1_555 yes
C(35) C(39) 1.51(1) 1_555 1_555 yes
C(35) H(37) 0.980 1_555 1_555 no
C(36) C(37) 1.53(1) 1_555 1_555 yes
C(36) H(38) 0.978 1_555 1_555 no
C(36) H(39) 0.946 1_555 1_555 no
C(37) C(38) 1.55(1) 1_555 1_555 yes
C(37) H(40) 0.948 1_555 1_555 no
C(37) H(41) 0.967 1_555 1_555 no
C(38) C(40) 1.55(1) 1_555 1_555 yes
C(38) H(42) 0.967 1_555 1_555 no
C(39) H(43) 0.962 1_555 1_555 no
C(39) H(44) 0.959 1_555 1_555 no
C(39) H(45) 0.985 1_555 1_555 no
C(40) C(41) 1.54(1) 1_555 1_555 yes
C(40) C(42) 1.53(1) 1_555 1_555 yes
C(40) H(46) 0.960 1_555 1_555 no
C(41) H(47) 0.961 1_555 1_555 no
C(41) H(48) 0.957 1_555 1_555 no
C(41) H(49) 0.950 1_555 1_555 no
C(42) H(50) 0.968 1_555 1_555 no
C(42) H(51) 0.959 1_555 1_555 no
C(42) H(52) 0.954 1_555 1_555 no
C(43) C(44) 1.44(1) 1_555 1_555 yes
C(43) C(48) 1.39(1) 1_555 1_555 yes
C(43) C(49) 1.420(9) 1_555 1_555 yes
C(44) C(45) 1.37(1) 1_555 1_555 yes
C(44) C(67) 1.43(1) 1_555 1_555 yes
C(45) C(46) 1.38(1) 1_555 1_555 yes
C(45) H(53) 0.937 1_555 1_555 no
C(46) C(47) 1.37(1) 1_555 1_555 yes
C(46) H(54) 0.973 1_555 1_555 no
C(47) C(48) 1.38(1) 1_555 1_555 yes
C(47) H(55) 0.965 1_555 1_555 no
C(48) H(56) 0.966 1_555 1_555 no
C(49) C(50) 1.179(10) 1_555 1_555 yes
C(50) C(51) 1.469(10) 1_555 1_555 yes
C(51) C(52) 1.37(1) 1_555 1_555 yes
C(52) C(53) 1.41(1) 1_555 1_555 yes
C(52) H(57) 0.959 1_555 1_555 no
C(53) C(54) 1.36(1) 1_555 1_555 yes
C(53) H(58) 0.965 1_555 1_555 no
C(54) C(55) 1.37(1) 1_555 1_555 yes
C(54) H(59) 0.975 1_555 1_555 no
C(55) C(56) 1.512(9) 1_555 1_555 yes
C(56) H(60) 0.949 1_555 1_555 no
C(56) H(61) 0.974 1_555 1_555 no
C(57) C(58) 1.52(1) 1_555 1_555 yes
C(57) C(62) 1.53(1) 1_555 1_555 yes
C(57) H(62) 0.964 1_555 1_555 no
C(58) C(59) 1.52(1) 1_555 1_555 yes
C(58) H(63) 0.974 1_555 1_555 no
C(58) H(64) 0.952 1_555 1_555 no
C(59) C(60) 1.51(1) 1_555 1_555 yes
C(59) C(63) 1.55(1) 1_555 1_555 yes
C(59) H(65) 0.967 1_555 1_555 no
C(60) C(61) 1.52(1) 1_555 1_555 yes
C(60) H(66) 0.951 1_555 1_555 no
C(60) H(67) 0.952 1_555 1_555 no
C(61) C(62) 1.54(1) 1_555 1_555 yes
C(61) H(68) 0.953 1_555 1_555 no
C(61) H(69) 0.965 1_555 1_555 no
C(62) C(64) 1.56(1) 1_555 1_555 yes
C(62) H(70) 0.963 1_555 1_555 no
C(63) H(71) 0.959 1_555 1_555 no
C(63) H(72) 0.955 1_555 1_555 no
C(63) H(73) 0.949 1_555 1_555 no
C(64) C(65) 1.51(1) 1_555 1_555 yes
C(64) C(66) 1.52(1) 1_555 1_555 yes
C(64) H(74) 0.960 1_555 1_555 no
C(65) H(75) 0.962 1_555 1_555 no
C(65) H(76) 0.939 1_555 1_555 no
C(65) H(77) 0.968 1_555 1_555 no
C(66) H(78) 0.956 1_555 1_555 no
C(66) H(79) 0.957 1_555 1_555 no
C(66) H(80) 0.951 1_555 1_555 no
C(67) C(68) 1.19(1) 1_555 1_555 yes
C(68) C(69) 1.455(10) 1_555 1_555 yes
C(69) C(70) 1.40(1) 1_555 1_555 yes
C(70) C(71) 1.39(1) 1_555 1_555 yes
C(70) H(81) 0.965 1_555 1_555 no
C(71) C(72) 1.35(1) 1_555 1_555 yes
C(71) H(82) 0.958 1_555 1_555 no
C(72) C(73) 1.397(10) 1_555 1_555 yes
C(72) H(83) 0.973 1_555 1_555 no
C(73) C(74) 1.54(1) 1_555 1_555 yes
C(74) H(84) 0.943 1_555 1_555 no
C(74) H(85) 0.978 1_555 1_555 no
C(75) C(76) 1.50(1) 1_555 1_555 yes
C(75) C(80) 1.530(9) 1_555 1_555 yes
C(75) H(86) 0.956 1_555 1_555 no
C(76) C(77) 1.52(1) 1_555 1_555 yes
C(76) H(87) 0.967 1_555 1_555 no
C(76) H(88) 0.957 1_555 1_555 no
C(77) C(78) 1.53(1) 1_555 1_555 yes
C(77) C(81) 1.53(1) 1_555 1_555 yes
C(77) H(89) 0.961 1_555 1_555 no
C(78) C(79) 1.52(1) 1_555 1_555 yes
C(78) H(90) 0.960 1_555 1_555 no
C(78) H(91) 0.960 1_555 1_555 no
C(79) C(80) 1.54(1) 1_555 1_555 yes
C(79) H(92) 0.968 1_555 1_555 no
C(79) H(93) 0.958 1_555 1_555 no
C(80) C(82) 1.54(1) 1_555 1_555 yes
C(80) H(94) 0.967 1_555 1_555 no
C(81) H(95) 0.967 1_555 1_555 no
C(81) H(96) 0.956 1_555 1_555 no
C(81) H(97) 0.953 1_555 1_555 no
C(82) C(83) 1.52(1) 1_555 1_555 yes
C(82) C(84) 1.52(1) 1_555 1_555 yes
C(82) H(98) 0.965 1_555 1_555 no
C(83) H(99) 0.950 1_555 1_555 no
C(83) H(100) 0.959 1_555 1_555 no
C(83) H(101) 0.963 1_555 1_555 no
C(84) H(102) 0.956 1_555 1_555 no
C(84) H(103) 0.954 1_555 1_555 no
C(84) H(104) 0.949 1_555 1_555 no
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
Cu(1) O(2) C(32) C(31) -29.9(7) 1_555 1_555 1_555 1_555 yes
Cu(1) O(2) C(33) C(34) 139.7(4) 1_555 1_555 1_555 1_555 yes
Cu(1) O(2) C(33) C(38) -92.9(6) 1_555 1_555 1_555 1_555 yes
Cu(1) O(4) C(74) C(73) -0.4(7) 1_555 1_555 1_555 1_555 yes
Cu(1) O(4) C(75) C(76) 116.1(5) 1_555 1_555 1_555 1_555 yes
Cu(1) O(4) C(75) C(80) -115.9(5) 1_555 1_555 1_555 1_555 yes
Cu(1) N(2) C(27) C(26) -1.9(9) 1_555 1_555 1_555 1_555 yes
Cu(1) N(2) C(27) C(28) 179.0(6) 1_555 1_555 1_555 1_555 yes
Cu(1) N(2) C(31) C(30) -178.8(6) 1_555 1_555 1_555 1_555 yes
Cu(1) N(2) C(31) C(32) -0.8(9) 1_555 1_555 1_555 1_555 yes
Cu(1) N(4) C(69) C(68) -21.5(8) 1_555 1_555 1_555 1_555 yes
Cu(1) N(4) C(69) C(70) 161.3(6) 1_555 1_555 1_555 1_555 yes
Cu(1) N(4) C(73) C(72) -160.2(6) 1_555 1_555 1_555 1_555 yes
Cu(1) N(4) C(73) C(74) 23.0(8) 1_555 1_555 1_555 1_555 yes
Cu(2) N(1) C(9) C(8) 14.0(10) 1_555 1_555 1_555 1_555 yes
Cu(2) N(1) C(9) C(10) -161.7(6) 1_555 1_555 1_555 1_555 yes
Cu(2) N(1) C(13) C(12) 163.2(6) 1_555 1_555 1_555 1_555 yes
Cu(2) N(1) C(13) C(14) -14.5(10) 1_555 1_555 1_555 1_555 yes
Cu(2) N(3) C(51) C(50) -4.3(9) 1_555 1_555 1_555 1_555 yes
Cu(2) N(3) C(51) C(52) 179.0(7) 1_555 1_555 1_555 1_555 yes
Cu(2) N(3) C(55) C(54) -179.5(6) 1_555 1_555 1_555 1_555 yes
Cu(2) N(3) C(55) C(56) 2(1) 1_555 1_555 1_555 1_555 yes
O(1) C(14) C(13) N(1) 4(1) 1_555 1_555 1_555 1_555 yes
O(1) C(14) C(13) C(12) -173.6(7) 1_555 1_555 1_555 1_555 yes
O(1) C(15) C(16) C(17) 175.3(6) 1_555 1_555 1_555 1_555 yes
O(1) C(15) C(20) C(19) -174.2(5) 1_555 1_555 1_555 1_555 yes
O(1) C(15) C(20) C(22) 60.2(7) 1_555 1_555 1_555 1_555 yes
O(2) Cu(1) O(4) C(74) 148.2(4) 1_555 1_555 1_555 1_555 yes
O(2) Cu(1) O(4) C(75) -32.2(5) 1_555 1_555 1_555 1_555 yes
O(2) Cu(1) N(2) C(27) 169.2(6) 1_555 1_555 1_555 1_555 yes
O(2) Cu(1) N(2) C(31) -12.3(5) 1_555 1_555 1_555 1_555 yes
O(2) Cu(1) N(4) C(69) 107.0(5) 1_555 1_555 1_555 1_555 yes
O(2) Cu(1) N(4) C(73) -95.6(5) 1_555 1_555 1_555 1_555 yes
O(2) C(32) C(31) N(2) 22.2(9) 1_555 1_555 1_555 1_555 yes
O(2) C(32) C(31) C(30) -159.9(7) 1_555 1_555 1_555 1_555 yes
O(2) C(33) C(34) C(35) -172.6(5) 1_555 1_555 1_555 1_555 yes
O(2) C(33) C(38) C(37) 179.5(6) 1_555 1_555 1_555 1_555 yes
O(2) C(33) C(38) C(40) 54.3(8) 1_555 1_555 1_555 1_555 yes
O(3) C(56) C(55) N(3) -17(1) 1_555 1_555 1_555 1_555 yes
O(3) C(56) C(55) C(54) 164.3(7) 1_555 1_555 1_555 1_555 yes
O(3) C(57) C(58) C(59) 175.1(6) 1_555 1_555 1_555 1_555 yes
O(3) C(57) C(62) C(61) -174.8(6) 1_555 1_555 1_555 1_555 yes
O(3) C(57) C(62) C(64) 57.6(7) 1_555 1_555 1_555 1_555 yes
O(4) Cu(1) O(2) C(32) 145.6(5) 1_555 1_555 1_555 1_555 yes
O(4) Cu(1) O(2) C(33) -63.1(5) 1_555 1_555 1_555 1_555 yes
O(4) Cu(1) N(2) C(27) 87.1(6) 1_555 1_555 1_555 1_555 yes
O(4) Cu(1) N(2) C(31) -94.5(5) 1_555 1_555 1_555 1_555 yes
O(4) Cu(1) N(4) C(69) -174.7(5) 1_555 1_555 1_555 1_555 yes
O(4) Cu(1) N(4) C(73) -17.3(5) 1_555 1_555 1_555 1_555 yes
O(4) C(74) C(73) N(4) -12.8(9) 1_555 1_555 1_555 1_555 yes
O(4) C(74) C(73) C(72) 170.3(7) 1_555 1_555 1_555 1_555 yes
O(4) C(75) C(76) C(77) -172.9(5) 1_555 1_555 1_555 1_555 yes
O(4) C(75) C(80) C(79) 176.5(6) 1_555 1_555 1_555 1_555 yes
O(4) C(75) C(80) C(82) 49.3(8) 1_555 1_555 1_555 1_555 yes
N(1) Cu(2) N(3) C(51) 36.5(7) 1_555 1_555 1_555 1_555 yes
N(1) Cu(2) N(3) C(55) -143.4(6) 1_555 1_555 1_555 1_555 yes
N(1) C(9) C(8) C(7) 176(7) 1_555 1_555 1_555 1_555 yes
N(1) C(9) C(10) C(11) -2(1) 1_555 1_555 1_555 1_555 yes
N(1) C(13) C(12) C(11) 0(1) 1_555 1_555 1_555 1_555 yes
N(2) Cu(1) O(2) C(32) 23.9(5) 1_555 1_555 1_555 1_555 yes
N(2) Cu(1) O(2) C(33) 175.2(5) 1_555 1_555 1_555 1_555 yes
N(2) Cu(1) O(4) C(74) -138.5(4) 1_555 1_555 1_555 1_555 yes
N(2) Cu(1) O(4) C(75) 41.1(6) 1_555 1_555 1_555 1_555 yes
N(2) Cu(1) N(4) C(69) -47.1(7) 1_555 1_555 1_555 1_555 yes
N(2) Cu(1) N(4) C(73) 110.3(6) 1_555 1_555 1_555 1_555 yes
N(2) C(27) C(26) C(25) 31(8) 1_555 1_555 1_555 1_555 yes
N(2) C(27) C(28) C(29) 0(1) 1_555 1_555 1_555 1_555 yes
N(2) C(31) C(30) C(29) 0(1) 1_555 1_555 1_555 1_555 yes
N(3) Cu(2) N(1) C(9) 52.8(7) 1_555 1_555 1_555 1_555 yes
N(3) Cu(2) N(1) C(13) -115.3(6) 1_555 1_555 1_555 1_555 yes
N(3) C(51) C(50) C(49) -94(13) 1_555 1_555 1_555 1_555 yes
N(3) C(51) C(52) C(53) 1(1) 1_555 1_555 1_555 1_555 yes
N(3) C(55) C(54) C(53) 0(1) 1_555 1_555 1_555 1_555 yes
N(4) Cu(1) O(2) C(32) -140.7(5) 1_555 1_555 1_555 1_555 yes
N(4) Cu(1) O(2) C(33) 10.6(6) 1_555 1_555 1_555 1_555 yes
N(4) Cu(1) O(4) C(74) 8.8(5) 1_555 1_555 1_555 1_555 yes
N(4) Cu(1) O(4) C(75) -171.6(5) 1_555 1_555 1_555 1_555 yes
N(4) Cu(1) N(2) C(27) -28.3(8) 1_555 1_555 1_555 1_555 yes
N(4) Cu(1) N(2) C(31) 150.2(5) 1_555 1_555 1_555 1_555 yes
N(4) C(69) C(68) C(67) -158(8) 1_555 1_555 1_555 1_555 yes
N(4) C(69) C(70) C(71) -1(1) 1_555 1_555 1_555 1_555 yes
N(4) C(73) C(72) C(71) 0(1) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 0(1) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(25) C(26) 17(19) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(4) -1(1) 1_555 1_555 1_555 1_555 yes
C(1) C(7) C(8) C(9) 17(14) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) 0(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(7) C(8) -6(8) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) -1(1) 1_555 1_555 1_555 1_555 yes
C(2) C(25) C(26) C(27) 55(23) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(6) 0(1) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(7) 179.4(7) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(25) C(26) -163(18) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 2(1) 1_555 1_555 1_555 1_555 yes
C(4) C(3) C(2) C(25) -178.1(8) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(1) C(7) -178.9(8) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(2) C(25) 178.7(8) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(7) C(8) 173(8) 1_555 1_555 1_555 1_555 yes
C(7) C(1) C(2) C(25) -1(1) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) -8(7) 1_555 1_555 1_555 1_555 yes
C(8) C(9) N(1) C(13) -178.2(7) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) -178.1(8) 1_555 1_555 1_555 1_555 yes
C(9) N(1) C(13) C(12) -4(1) 1_555 1_555 1_555 1_555 yes
C(9) N(1) C(13) C(14) 177.5(8) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) -2(1) 1_555 1_555 1_555 1_555 yes
C(10) C(9) N(1) C(13) 6(1) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(13) 4(1) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 177.4(8) 1_555 1_555 1_555 1_555 yes
C(13) C(14) O(1) C(15) -177.3(6) 1_555 1_555 1_555 1_555 yes
C(14) O(1) C(15) C(16) 92.5(7) 1_555 1_555 1_555 1_555 yes
C(14) O(1) C(15) C(20) -145.3(6) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(18) -57.1(8) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(21) -179.4(7) 1_555 1_555 1_555 1_555 yes
C(15) C(20) C(19) C(18) 55.5(7) 1_555 1_555 1_555 1_555 yes
C(15) C(20) C(22) C(23) -164.4(6) 1_555 1_555 1_555 1_555 yes
C(15) C(20) C(22) C(24) 68.9(8) 1_555 1_555 1_555 1_555 yes
C(16) C(15) C(20) C(19) -54.0(7) 1_555 1_555 1_555 1_555 yes
C(16) C(15) C(20) C(22) -179.6(6) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(19) 58.8(8) 1_555 1_555 1_555 1_555 yes
C(17) C(16) C(15) C(20) 56.0(8) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) C(20) -58.5(8) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) C(22) -178.5(6) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(17) C(21) 179.6(7) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(22) C(23) 71.4(8) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(22) C(24) -55.3(8) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(28) -149(8) 1_555 1_555 1_555 1_555 yes
C(26) C(27) N(2) C(31) 179.7(7) 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(28) C(29) -178.5(8) 1_555 1_555 1_555 1_555 yes
C(27) N(2) C(31) C(30) 0(1) 1_555 1_555 1_555 1_555 yes
C(27) N(2) C(31) C(32) 177.6(7) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) -1(1) 1_555 1_555 1_555 1_555 yes
C(28) C(27) N(2) C(31) 0(1) 1_555 1_555 1_555 1_555 yes
C(28) C(29) C(30) C(31) 1(1) 1_555 1_555 1_555 1_555 yes
C(29) C(30) C(31) C(32) -178.8(8) 1_555 1_555 1_555 1_555 yes
C(31) C(32) O(2) C(33) 177.6(6) 1_555 1_555 1_555 1_555 yes
C(32) O(2) C(33) C(34) -71.6(8) 1_555 1_555 1_555 1_555 yes
C(32) O(2) C(33) C(38) 55.9(8) 1_555 1_555 1_555 1_555 yes
C(33) C(34) C(35) C(36) -59.3(8) 1_555 1_555 1_555 1_555 yes
C(33) C(34) C(35) C(39) 175.7(6) 1_555 1_555 1_555 1_555 yes
C(33) C(38) C(37) C(36) 52.1(8) 1_555 1_555 1_555 1_555 yes
C(33) C(38) C(40) C(41) -166.9(7) 1_555 1_555 1_555 1_555 yes
C(33) C(38) C(40) C(42) 68.0(8) 1_555 1_555 1_555 1_555 yes
C(34) C(33) C(38) C(37) -54.8(8) 1_555 1_555 1_555 1_555 yes
C(34) C(33) C(38) C(40) 180.0(6) 1_555 1_555 1_555 1_555 yes
C(34) C(35) C(36) C(37) 58.5(9) 1_555 1_555 1_555 1_555 yes
C(35) C(34) C(33) C(38) 59.3(7) 1_555 1_555 1_555 1_555 yes
C(35) C(36) C(37) C(38) -55.9(9) 1_555 1_555 1_555 1_555 yes
C(36) C(37) C(38) C(40) 176.8(6) 1_555 1_555 1_555 1_555 yes
C(37) C(36) C(35) C(39) -177.3(8) 1_555 1_555 1_555 1_555 yes
C(37) C(38) C(40) C(41) 70.0(8) 1_555 1_555 1_555 1_555 yes
C(37) C(38) C(40) C(42) -55.0(8) 1_555 1_555 1_555 1_555 yes
C(43) C(44) C(45) C(46) 1(1) 1_555 1_555 1_555 1_555 yes
C(43) C(44) C(67) C(68) -96(25) 1_555 1_555 1_555 1_555 yes
C(43) C(48) C(47) C(46) 0(1) 1_555 1_555 1_555 1_555 yes
C(43) C(49) C(50) C(51) 1(22) 1_555 1_555 1_555 1_555 yes
C(44) C(43) C(48) C(47) 0(1) 1_555 1_555 1_555 1_555 yes
C(44) C(43) C(49) C(50) -3(11) 1_555 1_555 1_555 1_555 yes
C(44) C(45) C(46) C(47) -3(1) 1_555 1_555 1_555 1_555 yes
C(44) C(67) C(68) C(69) 75(28) 1_555 1_555 1_555 1_555 yes
C(45) C(44) C(43) C(48) 0(1) 1_555 1_555 1_555 1_555 yes
C(45) C(44) C(43) C(49) 179.2(8) 1_555 1_555 1_555 1_555 yes
C(45) C(44) C(67) C(68) 84(26) 1_555 1_555 1_555 1_555 yes
C(45) C(46) C(47) C(48) 3(1) 1_555 1_555 1_555 1_555 yes
C(46) C(45) C(44) C(67) -179.0(8) 1_555 1_555 1_555 1_555 yes
C(47) C(48) C(43) C(49) -179.6(8) 1_555 1_555 1_555 1_555 yes
C(48) C(43) C(44) C(67) -179.0(7) 1_555 1_555 1_555 1_555 yes
C(48) C(43) C(49) C(50) 174(10) 1_555 1_555 1_555 1_555 yes
C(49) C(43) C(44) C(67) 0(1) 1_555 1_555 1_555 1_555 yes
C(49) C(50) C(51) C(52) 82(13) 1_555 1_555 1_555 1_555 yes
C(50) C(51) N(3) C(55) 175.6(7) 1_555 1_555 1_555 1_555 yes
C(50) C(51) C(52) C(53) -174.6(8) 1_555 1_555 1_555 1_555 yes
C(51) N(3) C(55) C(54) 0(1) 1_555 1_555 1_555 1_555 yes
C(51) N(3) C(55) C(56) -177.8(7) 1_555 1_555 1_555 1_555 yes
C(51) C(52) C(53) C(54) -2(1) 1_555 1_555 1_555 1_555 yes
C(52) C(51) N(3) C(55) -1(1) 1_555 1_555 1_555 1_555 yes
C(52) C(53) C(54) C(55) 1(1) 1_555 1_555 1_555 1_555 yes
C(53) C(54) C(55) C(56) 177.3(8) 1_555 1_555 1_555 1_555 yes
C(55) C(56) O(3) C(57) -177.8(6) 1_555 1_555 1_555 1_555 yes
C(56) O(3) C(57) C(58) 90.9(7) 1_555 1_555 1_555 1_555 yes
C(56) O(3) C(57) C(62) -144.8(6) 1_555 1_555 1_555 1_555 yes
C(57) C(58) C(59) C(60) -53.1(8) 1_555 1_555 1_555 1_555 yes
C(57) C(58) C(59) C(63) -178.7(6) 1_555 1_555 1_555 1_555 yes
C(57) C(62) C(61) C(60) 53.7(8) 1_555 1_555 1_555 1_555 yes
C(57) C(62) C(64) C(65) 72.8(8) 1_555 1_555 1_555 1_555 yes
C(57) C(62) C(64) C(66) -164.4(6) 1_555 1_555 1_555 1_555 yes
C(58) C(57) C(62) C(61) -52.0(7) 1_555 1_555 1_555 1_555 yes
C(58) C(57) C(62) C(64) -179.6(5) 1_555 1_555 1_555 1_555 yes
C(58) C(59) C(60) C(61) 54.7(8) 1_555 1_555 1_555 1_555 yes
C(59) C(58) C(57) C(62) 53.2(8) 1_555 1_555 1_555 1_555 yes
C(59) C(60) C(61) C(62) -56.6(8) 1_555 1_555 1_555 1_555 yes
C(60) C(61) C(62) C(64) 179.7(6) 1_555 1_555 1_555 1_555 yes
C(61) C(60) C(59) C(63) 179.6(6) 1_555 1_555 1_555 1_555 yes
C(61) C(62) C(64) C(65) -52.4(9) 1_555 1_555 1_555 1_555 yes
C(61) C(62) C(64) C(66) 70.4(8) 1_555 1_555 1_555 1_555 yes
C(67) C(68) C(69) C(70) 18(8) 1_555 1_555 1_555 1_555 yes
C(68) C(69) N(4) C(73) -179.8(6) 1_555 1_555 1_555 1_555 yes
C(68) C(69) C(70) C(71) -178.8(7) 1_555 1_555 1_555 1_555 yes
C(69) N(4) C(73) C(72) -2(1) 1_555 1_555 1_555 1_555 yes
C(69) N(4) C(73) C(74) -178.9(6) 1_555 1_555 1_555 1_555 yes
C(69) C(70) C(71) C(72) 0(1) 1_555 1_555 1_555 1_555 yes
C(70) C(69) N(4) C(73) 3(1) 1_555 1_555 1_555 1_555 yes
C(70) C(71) C(72) C(73) 1(1) 1_555 1_555 1_555 1_555 yes
C(71) C(72) C(73) C(74) 176.7(8) 1_555 1_555 1_555 1_555 yes
C(73) C(74) O(4) C(75) 180.0(5) 1_555 1_555 1_555 1_555 yes
C(74) O(4) C(75) C(76) -64.4(7) 1_555 1_555 1_555 1_555 yes
C(74) O(4) C(75) C(80) 63.7(8) 1_555 1_555 1_555 1_555 yes
C(75) C(76) C(77) C(78) -55.0(8) 1_555 1_555 1_555 1_555 yes
C(75) C(76) C(77) C(81) 178.4(6) 1_555 1_555 1_555 1_555 yes
C(75) C(80) C(79) C(78) 55.4(8) 1_555 1_555 1_555 1_555 yes
C(75) C(80) C(82) C(83) 58.4(9) 1_555 1_555 1_555 1_555 yes
C(75) C(80) C(82) C(84) -175.5(7) 1_555 1_555 1_555 1_555 yes
C(76) C(75) C(80) C(79) -55.9(8) 1_555 1_555 1_555 1_555 yes
C(76) C(75) C(80) C(82) 176.9(6) 1_555 1_555 1_555 1_555 yes
C(76) C(77) C(78) C(79) 52.4(9) 1_555 1_555 1_555 1_555 yes
C(77) C(76) C(75) C(80) 58.3(7) 1_555 1_555 1_555 1_555 yes
C(77) C(78) C(79) C(80) -55.2(8) 1_555 1_555 1_555 1_555 yes
C(78) C(79) C(80) C(82) -176.7(6) 1_555 1_555 1_555 1_555 yes
C(79) C(78) C(77) C(81) 179.7(7) 1_555 1_555 1_555 1_555 yes
C(79) C(80) C(82) C(83) -65.6(8) 1_555 1_555 1_555 1_555 yes
C(79) C(80) C(82) C(84) 60.5(8) 1_555 1_555 1_555 1_555 yes
