#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:03:59 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570769.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_1570769
loop_
_publ_author_name
'Kazmierczak, Nathanael P.'
'Lopez, Nathan E.'
'Luedecke, Kaitlin M.'
'Hadt, Ryan G.'
_publ_section_title
;
 Determining the key vibrations for spin relaxation in ruffled Cu(ii)
 porphyrins via resonance Raman spectroscopy.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              2380
_journal_page_last               2390
_journal_paper_doi               10.1039/d3sc05774g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C130 H148 Cl4 Cu4 N16'
_chemical_formula_weight         2330.60
_chemical_name_systematic
'copper tetraisopropylporphyrin dichloromethane solvate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8836(4)
_cell_length_b                   10.8836(4)
_cell_length_c                   47.541(5)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.51
_cell_measurement_theta_min      3.72
_cell_volume                     5631.4(7)
_computing_cell_refinement       'SAINT v8.40A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX3 v2019.11-0 (Bruker Nano, 2020)'
_computing_data_reduction        'SAINT v8.40A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.69
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            42982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.585
_diffrn_reflns_theta_min         1.858
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2014)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2448
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane / hexanes'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
; 
 Twinning involves inversion, so Flack parameter cannot be determined 
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     2028
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0408
_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)+(0.0711P)²+4.1943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5310
_reflns_number_total             5789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05774g2.cif
_cod_data_source_block           V23325
_cod_depositor_comments          'Adding full bibliography for 1570769.cif.'
_cod_database_code               1570769
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.811
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
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 0.500000 0.500000 0.52393(2) 0.0326(5) Uani 1 2 d DS TU P . .
N1 N 0.372(2) 0.628(3) 0.5264(4) 0.041(4) Uani 0.5 1 d D U P A -1
C11 C 0.297(2) 0.663(2) 0.5042(4) 0.052(4) Uani 0.5 1 d D U P A -1
C12 C 0.228(2) 0.767(2) 0.5144(5) 0.070(5) Uani 0.5 1 d D U P A -1
H12 H 0.182361 0.821465 0.502947 0.084 Uiso 0.5 1 calc R U P A -1
C13 C 0.239(3) 0.774(3) 0.5417(5) 0.068(5) Uani 0.5 1 d D U P A -1
H13 H 0.192518 0.826656 0.553618 0.081 Uiso 0.5 1 calc R U P A -1
C14 C 0.335(2) 0.689(2) 0.5508(4) 0.046(4) Uani 0.5 1 d D U P A -1
C15 C 0.3761(18) 0.6704(16) 0.5780(3) 0.044(4) Uani 0.5 1 d D U P A -1
C16 C 0.333(2) 0.7564(17) 0.6013(5) 0.058(4) Uani 0.5 1 d D U P A -1
H16 H 0.387035 0.733913 0.617530 0.070 Uiso 0.5 1 calc R U P A -1
C17 C 0.204(3) 0.732(4) 0.6124(8) 0.065(9) Uani 0.5 1 d D U P A -1
H17A H 0.184978 0.791644 0.627222 0.098 Uiso 0.5 1 calc R U P A -1
H17B H 0.144928 0.740594 0.597014 0.098 Uiso 0.5 1 calc R U P A -1
H17C H 0.200070 0.648752 0.620073 0.098 Uiso 0.5 1 calc R U P A -1
C18 C 0.360(3) 0.893(2) 0.5969(8) 0.088(8) Uani 0.5 1 d D U P A -1
H18A H 0.443632 0.903030 0.589794 0.131 Uiso 0.5 1 calc R U P A -1
H18B H 0.301328 0.926863 0.583308 0.131 Uiso 0.5 1 calc R U P A -1
H18C H 0.351427 0.936359 0.614881 0.131 Uiso 0.5 1 calc R U P A -1
N2 N 0.512(3) 0.494(3) 0.5660(2) 0.033(3) Uani 0.5 1 d D U P A -1
C21 C 0.449(2) 0.5705(17) 0.5850(4) 0.041(3) Uani 0.5 1 d D U P A -1
C22 C 0.4762(18) 0.5238(13) 0.6124(3) 0.041(4) Uani 0.5 1 d D U P A -1
H22 H 0.447361 0.557212 0.629664 0.049 Uiso 0.5 1 calc R U P A -1
C23 C 0.5483(18) 0.4264(15) 0.6098(3) 0.043(4) Uani 0.5 1 d D U P A -1
H23 H 0.580186 0.380080 0.625063 0.051 Uiso 0.5 1 calc R U P A -1
C24 C 0.571(2) 0.4010(18) 0.5811(3) 0.035(3) Uani 0.5 1 d D U P A -1
C25 C 0.6435(16) 0.3072(16) 0.5703(3) 0.032(3) Uani 0.5 1 d D U P A -1
C26 C 0.6990(16) 0.2095(17) 0.5899(3) 0.038(3) Uani 0.5 1 d D U P A -1
H26 H 0.733057 0.144189 0.577285 0.046 Uiso 0.5 1 calc R U P A -1
C27 C 0.6050(16) 0.147(2) 0.6084(5) 0.049(5) Uani 0.5 1 d D U P A -1
H27A H 0.537391 0.115744 0.596801 0.073 Uiso 0.5 1 calc R U P A -1
H27B H 0.643890 0.077890 0.618332 0.073 Uiso 0.5 1 calc R U P A -1
H27C H 0.572947 0.205586 0.622175 0.073 Uiso 0.5 1 calc R U P A -1
C28 C 0.808(3) 0.261(4) 0.6063(7) 0.052(7) Uani 0.5 1 d D U P A -1
H28A H 0.865892 0.300277 0.593264 0.078 Uiso 0.5 1 calc R U P A -1
H28B H 0.779182 0.321402 0.620017 0.078 Uiso 0.5 1 calc R U P A -1
H28C H 0.850125 0.193705 0.616174 0.078 Uiso 0.5 1 calc R U P A -1
N3 N 0.634(2) 0.374(3) 0.5207(3) 0.035(4) Uani 0.5 1 d D U P A -1
C31 C 0.679(2) 0.304(2) 0.5424(3) 0.036(3) Uani 0.5 1 d D U P A -1
C32 C 0.7713(19) 0.2215(19) 0.5306(4) 0.044(4) Uani 0.5 1 d D U P A -1
H32 H 0.806423 0.152062 0.539643 0.053 Uiso 0.5 1 calc R U P A -1
C33 C 0.7969(18) 0.2614(19) 0.5047(4) 0.047(4) Uani 0.5 1 d D U P A -1
H33 H 0.865683 0.238140 0.493672 0.057 Uiso 0.5 1 calc R U P A -1
C34 C 0.702(2) 0.345(2) 0.4967(4) 0.043(4) Uani 0.5 1 d D U P A -1
C35 C 0.681(2) 0.386(2) 0.4697(4) 0.046(4) Uani 0.5 1 d D U P A -1
C36 C 0.7871(19) 0.3562(19) 0.4494(5) 0.068(5) Uani 0.5 1 d D U P A -1
H36 H 0.766233 0.408661 0.432840 0.081 Uiso 0.5 1 calc R U P A -1
C37 C 0.778(3) 0.2294(18) 0.4372(5) 0.067(6) Uani 0.5 1 d D U P A -1
H37A H 0.691345 0.209838 0.433590 0.101 Uiso 0.5 1 calc R U P A -1
H37B H 0.824086 0.225773 0.419577 0.101 Uiso 0.5 1 calc R U P A -1
H37C H 0.811808 0.169789 0.450576 0.101 Uiso 0.5 1 calc R U P A -1
C38 C 0.9161(18) 0.397(2) 0.4560(7) 0.083(7) Uani 0.5 1 d D U P A -1
H38A H 0.914079 0.480696 0.463849 0.125 Uiso 0.5 1 calc R U P A -1
H38B H 0.952962 0.341238 0.469733 0.125 Uiso 0.5 1 calc R U P A -1
H38C H 0.965240 0.397222 0.438734 0.125 Uiso 0.5 1 calc R U P A -1
N4 N 0.499(4) 0.508(5) 0.4822(2) 0.038(3) Uani 0.5 1 d D U P A -1
C41 C 0.578(2) 0.453(3) 0.4630(4) 0.040(4) Uani 0.5 1 d D U P A -1
C42 C 0.542(3) 0.486(2) 0.4346(4) 0.044(4) Uani 0.5 1 d D U P A -1
H42 H 0.585363 0.467673 0.417763 0.053 Uiso 0.5 1 calc R U P A -1
C43 C 0.439(3) 0.547(2) 0.4368(4) 0.047(4) Uani 0.5 1 d D U P A -1
H43 H 0.390649 0.574000 0.421354 0.056 Uiso 0.5 1 calc R U P A -1
C44 C 0.410(3) 0.567(3) 0.4658(4) 0.044(4) Uani 0.5 1 d D U P A -1
C45 C 0.314(2) 0.6387(19) 0.4761(4) 0.048(4) Uani 0.5 1 d D U P A -1
C46 C 0.242(2) 0.6916(19) 0.4511(5) 0.071(5) Uani 0.5 1 d D U P A -1
H46 H 0.284821 0.642444 0.436230 0.085 Uiso 0.5 1 calc R U P A -1
C47 C 0.116(2) 0.644(3) 0.4453(7) 0.087(7) Uani 0.5 1 d D U P A -1
H47A H 0.107069 0.562074 0.453810 0.131 Uiso 0.5 1 calc R U P A -1
H47B H 0.055120 0.699624 0.453461 0.131 Uiso 0.5 1 calc R U P A -1
H47C H 0.103353 0.637867 0.424977 0.131 Uiso 0.5 1 calc R U P A -1
C48 C 0.282(2) 0.8139(18) 0.4407(5) 0.064(6) Uani 0.5 1 d D U P A -1
H48A H 0.366706 0.829360 0.446481 0.096 Uiso 0.5 1 calc R U P A -1
H48B H 0.276313 0.815749 0.420115 0.096 Uiso 0.5 1 calc R U P A -1
H48C H 0.228079 0.877506 0.448598 0.096 Uiso 0.5 1 calc R U P A -1
Cu2 Cu 0.000000 0.000000 0.48475(2) 0.0327(5) Uani 1 2 d DS TU P . .
N201 N 0.1217(15) 0.1375(14) 0.4881(3) 0.024(3) Uani 0.5 1 d D U P B -1
C211 C 0.1938(17) 0.1803(15) 0.4660(3) 0.028(3) Uani 0.5 1 d D U P B -1
C212 C 0.2672(18) 0.2834(16) 0.4755(4) 0.038(4) Uani 0.5 1 d D U P B -1
H212 H 0.318601 0.333893 0.464187 0.046 Uiso 0.5 1 calc R U P B -1
C213 C 0.2484(18) 0.2937(18) 0.5032(4) 0.043(3) Uani 0.5 1 d D U P B -1
H213 H 0.288095 0.350440 0.515408 0.051 Uiso 0.5 1 calc R U P B -1
C214 C 0.1573(17) 0.2038(18) 0.5116(3) 0.032(3) Uani 0.5 1 d D U P B -1
C215 C 0.1173(16) 0.1780(16) 0.5392(3) 0.035(3) Uani 0.5 1 d D U P B -1
C216 C 0.1579(16) 0.2676(15) 0.5626(3) 0.051(4) Uani 0.5 1 d D U P B -1
H216 H 0.105330 0.253287 0.579493 0.061 Uiso 0.5 1 calc R U P B -1
C217 C 0.291(2) 0.256(3) 0.5712(7) 0.065(7) Uani 0.5 1 d D U P B -1
H21A H 0.309479 0.315753 0.586004 0.098 Uiso 0.5 1 calc R U P B -1
H21B H 0.306555 0.172728 0.578219 0.098 Uiso 0.5 1 calc R U P B -1
H21C H 0.344023 0.271798 0.554870 0.098 Uiso 0.5 1 calc R U P B -1
C218 C 0.142(3) 0.4036(16) 0.5530(6) 0.079(6) Uani 0.5 1 d D U P B -1
H21D H 0.056365 0.417156 0.547148 0.118 Uiso 0.5 1 calc R U P B -1
H21E H 0.161315 0.458533 0.568738 0.118 Uiso 0.5 1 calc R U P B -1
H21F H 0.196847 0.420742 0.537240 0.118 Uiso 0.5 1 calc R U P B -1
N202 N -0.008(4) -0.006(4) 0.52680(19) 0.028(3) Uani 0.5 1 d D U P B -1
C221 C 0.043(2) 0.0762(18) 0.5452(3) 0.033(3) Uani 0.5 1 d D U P B -1
C222 C 0.024(2) 0.0294(14) 0.5734(3) 0.040(4) Uani 0.5 1 d D U P B -1
H222 H 0.054128 0.064962 0.590351 0.047 Uiso 0.5 1 calc R U P B -1
C223 C -0.042(2) -0.0725(16) 0.5712(3) 0.040(4) Uani 0.5 1 d D U P B -1
H223 H -0.070454 -0.121090 0.586499 0.048 Uiso 0.5 1 calc R U P B -1
C224 C -0.064(2) -0.097(2) 0.5420(3) 0.040(4) Uani 0.5 1 d D U P B -1
C225 C -0.135(2) -0.1903(18) 0.5303(3) 0.047(4) Uani 0.5 1 d D U P B -1
C226 C -0.201(2) -0.2814(17) 0.5491(4) 0.071(4) Uani 0.5 1 d D U P B -1
H226 H -0.233473 -0.342951 0.535366 0.085 Uiso 0.5 1 calc R U P B -1
C227 C -0.115(2) -0.356(2) 0.5664(5) 0.092(7) Uani 0.5 1 d D U P B -1
H22A H -0.044451 -0.379928 0.554878 0.138 Uiso 0.5 1 calc R U P B -1
H22B H -0.086394 -0.306467 0.582412 0.138 Uiso 0.5 1 calc R U P B -1
H22C H -0.157111 -0.429150 0.573344 0.138 Uiso 0.5 1 calc R U P B -1
C228 C -0.318(2) -0.233(3) 0.5627(6) 0.070(6) Uani 0.5 1 d D U P B -1
H22D H -0.365383 -0.186494 0.548894 0.104 Uiso 0.5 1 calc R U P B -1
H22E H -0.367244 -0.302646 0.569531 0.104 Uiso 0.5 1 calc R U P B -1
H22F H -0.296527 -0.179964 0.578600 0.104 Uiso 0.5 1 calc R U P B -1
N203 N -0.127(2) -0.129(2) 0.4803(3) 0.037(3) Uani 0.5 1 d D U P B -1
C231 C -0.173(2) -0.1978(19) 0.5024(3) 0.044(4) Uani 0.5 1 d D U P B -1
C232 C -0.2472(16) -0.2975(14) 0.4908(4) 0.042(4) Uani 0.5 1 d D U P B -1
H232 H -0.271965 -0.371436 0.499724 0.050 Uiso 0.5 1 calc R U P B -1
C233 C -0.272(2) -0.260(2) 0.4643(4) 0.053(4) Uani 0.5 1 d D U P B -1
H233 H -0.335344 -0.292758 0.452672 0.064 Uiso 0.5 1 calc R U P B -1
C234 C -0.189(2) -0.1642(19) 0.4562(3) 0.043(4) Uani 0.5 1 d D U P B -1
C235 C -0.1625(15) -0.1215(17) 0.4299(3) 0.039(3) Uani 0.5 1 d D U P B -1
C236 C -0.2476(18) -0.1652(19) 0.4052(4) 0.057(4) Uani 0.5 1 d D U P B -1
H236 H -0.224063 -0.112119 0.388849 0.068 Uiso 0.5 1 calc R U P B -1
C237 C -0.211(3) -0.294(3) 0.3964(9) 0.074(9) Uani 0.5 1 d D U P B -1
H23A H -0.121658 -0.297831 0.393794 0.110 Uiso 0.5 1 calc R U P B -1
H23B H -0.235314 -0.352518 0.411097 0.110 Uiso 0.5 1 calc R U P B -1
H23C H -0.251996 -0.315486 0.378745 0.110 Uiso 0.5 1 calc R U P B -1
C238 C -0.3804(19) -0.136(3) 0.4105(7) 0.078(7) Uani 0.5 1 d D U P B -1
H23D H -0.388199 -0.049131 0.415917 0.117 Uiso 0.5 1 calc R U P B -1
H23E H -0.428128 -0.150809 0.393384 0.117 Uiso 0.5 1 calc R U P B -1
H23F H -0.411446 -0.187842 0.425736 0.117 Uiso 0.5 1 calc R U P B -1
N204 N 0.0176(16) 0.001(2) 0.4430(2) 0.037(3) Uani 0.5 1 d D U P B -1
C241 C -0.0675(15) -0.0428(17) 0.4237(3) 0.036(3) Uani 0.5 1 d D U P B -1
C242 C -0.0331(16) -0.0117(17) 0.3954(3) 0.040(4) Uani 0.5 1 d D U P B -1
H242 H -0.075471 -0.032505 0.378629 0.049 Uiso 0.5 1 calc R U P B -1
C243 C 0.0689(17) 0.0513(17) 0.3977(3) 0.041(4) Uani 0.5 1 d D U P B -1
H243 H 0.116865 0.080059 0.382375 0.049 Uiso 0.5 1 calc R U P B -1
C244 C 0.0974(17) 0.0706(18) 0.4271(3) 0.037(3) Uani 0.5 1 d D U P B -1
C245 C 0.1871(15) 0.1459(15) 0.4377(3) 0.033(3) Uani 0.5 1 d D U P B -1
C246 C 0.2842(17) 0.1954(17) 0.4172(4) 0.044(3) Uani 0.5 1 d D U P B -1
H246 H 0.348571 0.230036 0.429906 0.052 Uiso 0.5 1 calc R U P B -1
C247 C 0.244(3) 0.306(2) 0.4002(7) 0.052(6) Uani 0.5 1 d D U P B -1
H24A H 0.199473 0.363040 0.412383 0.078 Uiso 0.5 1 calc R U P B -1
H24B H 0.316093 0.346592 0.392229 0.078 Uiso 0.5 1 calc R U P B -1
H24C H 0.189659 0.278683 0.384903 0.078 Uiso 0.5 1 calc R U P B -1
C248 C 0.355(2) 0.099(2) 0.4001(4) 0.053(5) Uani 0.5 1 d D U P B -1
H24D H 0.377846 0.030930 0.412388 0.079 Uiso 0.5 1 calc R U P B -1
H24E H 0.302385 0.068940 0.384839 0.079 Uiso 0.5 1 calc R U P B -1
H24F H 0.428819 0.136848 0.392164 0.079 Uiso 0.5 1 calc R U P B -1
C1S C 0.447(4) 0.032(6) 0.5035(6) 0.205(4) Uani 0.5 1 d D U P C -1
H1S1 H 0.446633 0.120612 0.498611 0.246 Uiso 0.5 1 calc R U P C -1
H1S2 H 0.363452 0.002767 0.499136 0.246 Uiso 0.5 1 calc R U P C -1
Cl1S Cl 0.5246(9) -0.0244(16) 0.4793(2) 0.205(4) Uani 0.5 1 d D U P C -1
Cl2S Cl 0.4477(9) 0.0347(14) 0.5356(2) 0.205(4) Uani 0.5 1 d D U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N1 Cu1 N4 91.3(8) . . ?
N1 Cu1 N3 178.1(18) . . ?
N4 Cu1 N3 87.7(7) . . ?
N1 Cu1 N2 90.3(7) . . ?
N4 Cu1 N2 176.7(19) . . ?
N3 Cu1 N2 90.6(7) . . ?
C11 N1 C14 109.6(12) . . ?
C11 N1 Cu1 124.0(12) . . ?
C14 N1 Cu1 126.2(12) . . ?
C45 C11 N1 127.6(16) . . ?
C45 C11 C12 123.2(17) . . ?
N1 C11 C12 105.1(14) . . ?
C13 C12 C11 109.8(17) . . ?
C13 C12 H12 125.1 . . ?
C11 C12 H12 125.1 . . ?
C12 C13 C14 108.5(16) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
C15 C14 N1 127.8(15) . . ?
C15 C14 C13 127.0(15) . . ?
N1 C14 C13 105.2(13) . . ?
C14 C15 C21 121.6(14) . . ?
C14 C15 C16 119.4(15) . . ?
C21 C15 C16 118.8(15) . . ?
C17 C16 C15 115.4(19) . . ?
C17 C16 C18 113(2) . . ?
C15 C16 C18 116.1(16) . . ?
C17 C16 H16 103.4 . . ?
C15 C16 H16 103.4 . . ?
C18 C16 H16 103.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 N2 C21 109.1(11) . . ?
C24 N2 Cu1 124.1(13) . . ?
C21 N2 Cu1 126.3(13) . . ?
C15 C21 N2 126.0(15) . . ?
C15 C21 C22 128.1(14) . . ?
N2 C21 C22 105.9(12) . . ?
C23 C22 C21 108.7(13) . . ?
C23 C22 H22 125.6 . . ?
C21 C22 H22 125.6 . . ?
C22 C23 C24 110.6(14) . . ?
C22 C23 H23 124.7 . . ?
C24 C23 H23 124.7 . . ?
C25 C24 N2 127.5(14) . . ?
C25 C24 C23 126.8(14) . . ?
N2 C24 C23 105.6(11) . . ?
C31 C25 C24 122.0(13) . . ?
C31 C25 C26 116.9(12) . . ?
C24 C25 C26 120.7(13) . . ?
C27 C26 C28 113.1(16) . . ?
C27 C26 C25 113.5(14) . . ?
C28 C26 C25 111.3(17) . . ?
C27 C26 H26 106.1 . . ?
C28 C26 H26 106.1 . . ?
C25 C26 H26 106.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 N3 C34 107.4(11) . . ?
C31 N3 Cu1 125.6(11) . . ?
C34 N3 Cu1 127.0(10) . . ?
N3 C31 C25 127.3(13) . . ?
N3 C31 C32 107.3(11) . . ?
C25 C31 C32 125.3(13) . . ?
C33 C32 C31 107.3(13) . . ?
C33 C32 H32 126.3 . . ?
C31 C32 H32 126.3 . . ?
C32 C33 C34 107.9(13) . . ?
C32 C33 H33 126.1 . . ?
C34 C33 H33 126.1 . . ?
C35 C34 N3 126.9(14) . . ?
C35 C34 C33 125.2(14) . . ?
N3 C34 C33 107.8(12) . . ?
C34 C35 C41 121.6(14) . . ?
C34 C35 C36 113.1(15) . . ?
C41 C35 C36 125.2(16) . . ?
C37 C36 C38 114.7(17) . . ?
C37 C36 C35 112.6(16) . . ?
C38 C36 C35 120.3(18) . . ?
C37 C36 H36 101.8 . . ?
C38 C36 H36 101.8 . . ?
C35 C36 H36 101.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 N4 C44 105.0(10) . . ?
C41 N4 Cu1 129.1(14) . . ?
C44 N4 Cu1 125.8(15) . . ?
C35 C41 N4 125.5(16) . . ?
C35 C41 C42 124.6(16) . . ?
N4 C41 C42 109.6(12) . . ?
C43 C42 C41 106.5(17) . . ?
C43 C42 H42 126.8 . . ?
C41 C42 H42 126.8 . . ?
C42 C43 C44 110.0(16) . . ?
C42 C43 H43 125.0 . . ?
C44 C43 H43 125.0 . . ?
C45 C44 N4 125.2(16) . . ?
C45 C44 C43 126.3(15) . . ?
N4 C44 C43 108.5(13) . . ?
C11 C45 C44 123.5(14) . . ?
C11 C45 C46 127.8(17) . . ?
C44 C45 C46 108.5(16) . . ?
C48 C46 C47 121.2(17) . . ?
C48 C46 C45 116.5(16) . . ?
C47 C46 C45 118.7(19) . . ?
C48 C46 H46 96.3 . . ?
C47 C46 H46 96.3 . . ?
C45 C46 H46 96.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N203 Cu2 N204 88.0(6) . . ?
N203 Cu2 N202 93.1(7) . . ?
N204 Cu2 N202 176.6(18) . . ?
N203 Cu2 N201 176.7(12) . . ?
N204 Cu2 N201 90.6(6) . . ?
N202 Cu2 N201 88.4(7) . . ?
C214 N201 C211 106.0(10) . . ?
C214 N201 Cu2 129.6(9) . . ?
C211 N201 Cu2 124.3(9) . . ?
N201 C211 C245 127.4(12) . . ?
N201 C211 C212 109.7(10) . . ?
C245 C211 C212 122.2(12) . . ?
C213 C212 C211 106.6(12) . . ?
C213 C212 H212 126.7 . . ?
C211 C212 H212 126.7 . . ?
C212 C213 C214 108.6(12) . . ?
C212 C213 H213 125.7 . . ?
C214 C213 H213 125.7 . . ?
N201 C214 C215 124.1(12) . . ?
N201 C214 C213 108.8(11) . . ?
C215 C214 C213 126.9(12) . . ?
C221 C215 C214 121.7(12) . . ?
C221 C215 C216 121.2(12) . . ?
C214 C215 C216 117.1(11) . . ?
C217 C216 C215 114.6(16) . . ?
C217 C216 C218 105.5(16) . . ?
C215 C216 C218 111.1(14) . . ?
C217 C216 H216 108.5 . . ?
C215 C216 H216 108.5 . . ?
C218 C216 H216 108.5 . . ?
C216 C217 H21A 109.5 . . ?
C216 C217 H21B 109.5 . . ?
H21A C217 H21B 109.5 . . ?
C216 C217 H21C 109.5 . . ?
H21A C217 H21C 109.5 . . ?
H21B C217 H21C 109.5 . . ?
C216 C218 H21D 109.5 . . ?
C216 C218 H21E 109.5 . . ?
H21D C218 H21E 109.5 . . ?
C216 C218 H21F 109.5 . . ?
H21D C218 H21F 109.5 . . ?
H21E C218 H21F 109.5 . . ?
C221 N202 C224 108.6(10) . . ?
C221 N202 Cu2 126.9(13) . . ?
C224 N202 Cu2 124.4(13) . . ?
N202 C221 C215 128.3(14) . . ?
N202 C221 C222 107.7(11) . . ?
C215 C221 C222 123.4(13) . . ?
C223 C222 C221 107.4(14) . . ?
C223 C222 H222 126.3 . . ?
C221 C222 H222 126.3 . . ?
C222 C223 C224 109.0(14) . . ?
C222 C223 H223 125.5 . . ?
C224 C223 H223 125.5 . . ?
N202 C224 C225 124.6(14) . . ?
N202 C224 C223 107.2(11) . . ?
C225 C224 C223 128.1(13) . . ?
C224 C225 C231 126.1(13) . . ?
C224 C225 C226 120.4(14) . . ?
C231 C225 C226 112.3(13) . . ?
C227 C226 C228 118.7(17) . . ?
C227 C226 C225 112.2(17) . . ?
C228 C226 C225 115.1(17) . . ?
C227 C226 H226 102.6 . . ?
C228 C226 H226 102.6 . . ?
C225 C226 H226 102.6 . . ?
C226 C227 H22A 109.5 . . ?
C226 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C226 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
C226 C228 H22D 109.5 . . ?
C226 C228 H22E 109.5 . . ?
H22D C228 H22E 109.5 . . ?
C226 C228 H22F 109.5 . . ?
H22D C228 H22F 109.5 . . ?
H22E C228 H22F 109.5 . . ?
C234 N203 C231 107.3(11) . . ?
C234 N203 Cu2 128.7(10) . . ?
C231 N203 Cu2 124.0(10) . . ?
N203 C231 C225 125.4(12) . . ?
N203 C231 C232 108.5(11) . . ?
C225 C231 C232 124.8(14) . . ?
C233 C232 C231 104.0(13) . . ?
C233 C232 H232 128.0 . . ?
C231 C232 H232 128.0 . . ?
C232 C233 C234 109.8(13) . . ?
C232 C233 H233 125.1 . . ?
C234 C233 H233 125.1 . . ?
C235 C234 N203 124.3(13) . . ?
C235 C234 C233 128.5(13) . . ?
N203 C234 C233 106.9(12) . . ?
C234 C235 C241 124.3(12) . . ?
C234 C235 C236 117.5(14) . . ?
C241 C235 C236 118.2(14) . . ?
C238 C236 C237 120(2) . . ?
C238 C236 C235 112.1(16) . . ?
C237 C236 C235 109.2(18) . . ?
C238 C236 H236 104.7 . . ?
C237 C236 H236 104.7 . . ?
C235 C236 H236 104.7 . . ?
C236 C237 H23A 109.5 . . ?
C236 C237 H23B 109.5 . . ?
H23A C237 H23B 109.5 . . ?
C236 C237 H23C 109.5 . . ?
H23A C237 H23C 109.5 . . ?
H23B C237 H23C 109.5 . . ?
C236 C238 H23D 109.5 . . ?
C236 C238 H23E 109.5 . . ?
H23D C238 H23E 109.5 . . ?
C236 C238 H23F 109.5 . . ?
H23D C238 H23F 109.5 . . ?
H23E C238 H23F 109.5 . . ?
C244 N204 C241 104.2(11) . . ?
C244 N204 Cu2 127.7(11) . . ?
C241 N204 Cu2 126.2(11) . . ?
C235 C241 N204 125.1(13) . . ?
C235 C241 C242 122.9(12) . . ?
N204 C241 C242 111.3(11) . . ?
C243 C242 C241 105.5(13) . . ?
C243 C242 H242 127.2 . . ?
C241 C242 H242 127.2 . . ?
C242 C243 C244 109.7(14) . . ?
C242 C243 H243 125.1 . . ?
C244 C243 H243 125.1 . . ?
C245 C244 N204 125.0(13) . . ?
C245 C244 C243 126.6(13) . . ?
N204 C244 C243 108.4(11) . . ?
C244 C245 C211 123.5(13) . . ?
C244 C245 C246 117.7(13) . . ?
C211 C245 C246 118.8(13) . . ?
C247 C246 C248 113.9(17) . . ?
C247 C246 C245 114.7(18) . . ?
C248 C246 C245 116.3(16) . . ?
C247 C246 H246 103.2 . . ?
C248 C246 H246 103.2 . . ?
C245 C246 H246 103.2 . . ?
C246 C247 H24A 109.5 . . ?
C246 C247 H24B 109.5 . . ?
H24A C247 H24B 109.5 . . ?
C246 C247 H24C 109.5 . . ?
H24A C247 H24C 109.5 . . ?
H24B C247 H24C 109.5 . . ?
C246 C248 H24D 109.5 . . ?
C246 C248 H24E 109.5 . . ?
H24D C248 H24E 109.5 . . ?
C246 C248 H24F 109.5 . . ?
H24D C248 H24F 109.5 . . ?
H24E C248 H24F 109.5 . . ?
Cl2S C1S Cl1S 138(2) . . ?
Cl2S C1S H1S1 102.5 . . ?
Cl1S C1S H1S1 102.5 . . ?
Cl2S C1S H1S2 102.5 . . ?
Cl1S C1S H1S2 102.5 . . ?
H1S1 C1S H1S2 104.9 . . ?
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 N1 1.974(13) . ?
Cu1 N4 1.986(10) . ?
Cu1 N3 2.006(13) . ?
Cu1 N2 2.007(10) . ?
N1 C11 1.386(17) . ?
N1 C14 1.394(17) . ?
C11 C45 1.371(17) . ?
C11 C12 1.441(18) . ?
C12 C13 1.306(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.462(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(16) . ?
C15 C21 1.385(16) . ?
C15 C16 1.526(16) . ?
C16 C17 1.520(19) . ?
C16 C18 1.528(17) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N2 C24 1.401(17) . ?
N2 C21 1.401(16) . ?
C21 C22 1.431(16) . ?
C22 C23 1.325(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(14) . ?
C25 C31 1.383(14) . ?
C25 C26 1.535(14) . ?
C26 C27 1.515(18) . ?
C26 C28 1.53(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N3 C31 1.375(15) . ?
N3 C34 1.401(16) . ?
C31 C32 1.459(16) . ?
C32 C33 1.333(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.428(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(16) . ?
C35 C41 1.379(16) . ?
C35 C36 1.537(17) . ?
C36 C37 1.500(18) . ?
C36 C38 1.51(2) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N4 C41 1.394(17) . ?
N4 C44 1.395(18) . ?
C41 C42 1.450(17) . ?
C42 C43 1.306(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.432(18) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(17) . ?
C45 C46 1.538(17) . ?
C46 C48 1.484(17) . ?
C46 C47 1.49(2) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Cu2 N203 1.977(12) . ?
Cu2 N204 1.993(10) . ?
Cu2 N202 2.002(9) . ?
Cu2 N201 2.004(11) . ?
N201 C214 1.386(14) . ?
N201 C211 1.390(14) . ?
C211 C245 1.400(13) . ?
C211 C212 1.449(15) . ?
C212 C213 1.341(16) . ?
C212 H212 0.9500 . ?
C213 C214 1.448(15) . ?
C213 H213 0.9500 . ?
C214 C215 1.411(13) . ?
C215 C221 1.398(13) . ?
C215 C216 1.542(14) . ?
C216 C217 1.51(2) . ?
C216 C218 1.558(19) . ?
C216 H216 1.0000 . ?
C217 H21A 0.9800 . ?
C217 H21B 0.9800 . ?
C217 H21C 0.9800 . ?
C218 H21D 0.9800 . ?
C218 H21E 0.9800 . ?
C218 H21F 0.9800 . ?
N202 C221 1.370(16) . ?
N202 C224 1.375(17) . ?
C221 C222 1.448(16) . ?
C222 C223 1.329(17) . ?
C222 H222 0.9500 . ?
C223 C224 1.437(16) . ?
C223 H223 0.9500 . ?
C224 C225 1.384(15) . ?
C225 C231 1.394(15) . ?
C225 C226 1.518(15) . ?
C226 C227 1.49(2) . ?
C226 C228 1.52(2) . ?
C226 H226 1.0000 . ?
C227 H22A 0.9800 . ?
C227 H22B 0.9800 . ?
C227 H22C 0.9800 . ?
C228 H22D 0.9800 . ?
C228 H22E 0.9800 . ?
C228 H22F 0.9800 . ?
N203 C234 1.383(15) . ?
N203 C231 1.387(15) . ?
C231 C232 1.460(15) . ?
C232 C233 1.350(17) . ?
C232 H232 0.9500 . ?
C233 C234 1.437(16) . ?
C233 H233 0.9500 . ?
C234 C235 1.367(15) . ?
C235 C241 1.374(15) . ?
C235 C236 1.570(14) . ?
C236 C238 1.502(19) . ?
C236 C237 1.518(19) . ?
C236 H236 1.0000 . ?
C237 H23A 0.9800 . ?
C237 H23B 0.9800 . ?
C237 H23C 0.9800 . ?
C238 H23D 0.9800 . ?
C238 H23E 0.9800 . ?
C238 H23F 0.9800 . ?
N204 C244 1.378(17) . ?
N204 C241 1.389(14) . ?
C241 C242 1.436(16) . ?
C242 C243 1.310(17) . ?
C242 H242 0.9500 . ?
C243 C244 1.445(16) . ?
C243 H243 0.9500 . ?
C244 C245 1.371(15) . ?
C245 C246 1.538(15) . ?
C246 C247 1.511(18) . ?
C246 C248 1.528(18) . ?
C246 H246 1.0000 . ?
C247 H24A 0.9800 . ?
C247 H24B 0.9800 . ?
C247 H24C 0.9800 . ?
C248 H24D 0.9800 . ?
C248 H24E 0.9800 . ?
C248 H24F 0.9800 . ?
C1S Cl2S 1.53(3) . ?
C1S Cl1S 1.551(19) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
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
C14 N1 C11 C45 169(3) . . . . ?
Cu1 N1 C11 C45 -16(5) . . . . ?
C14 N1 C11 C12 12(3) . . . . ?
Cu1 N1 C11 C12 -174(3) . . . . ?
C45 C11 C12 C13 -173(3) . . . . ?
N1 C11 C12 C13 -14(4) . . . . ?
C11 C12 C13 C14 10(4) . . . . ?
C11 N1 C14 C15 173(3) . . . . ?
Cu1 N1 C14 C15 -2(5) . . . . ?
C11 N1 C14 C13 -6(4) . . . . ?
Cu1 N1 C14 C13 180(3) . . . . ?
C12 C13 C14 C15 178(3) . . . . ?
C12 C13 C14 N1 -3(4) . . . . ?
N1 C14 C15 C21 -12(4) . . . . ?
C13 C14 C15 C21 167(3) . . . . ?
N1 C14 C15 C16 173(3) . . . . ?
C13 C14 C15 C16 -8(4) . . . . ?
C14 C15 C16 C17 78(3) . . . . ?
C21 C15 C16 C17 -97(3) . . . . ?
C14 C15 C16 C18 -58(3) . . . . ?
C21 C15 C16 C18 127(3) . . . . ?
C14 C15 C21 N2 15(4) . . . . ?
C16 C15 C21 N2 -169(3) . . . . ?
C14 C15 C21 C22 -165(2) . . . . ?
C16 C15 C21 C22 10(3) . . . . ?
C24 N2 C21 C15 -178(2) . . . . ?
Cu1 N2 C21 C15 -6(5) . . . . ?
C24 N2 C21 C22 2(4) . . . . ?
Cu1 N2 C21 C22 174(2) . . . . ?
C15 C21 C22 C23 179(2) . . . . ?
N2 C21 C22 C23 -1(3) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C21 N2 C24 C25 -180(2) . . . . ?
Cu1 N2 C24 C25 8(4) . . . . ?
C21 N2 C24 C23 -3(4) . . . . ?
Cu1 N2 C24 C23 -175(2) . . . . ?
C22 C23 C24 C25 179(2) . . . . ?
C22 C23 C24 N2 3(3) . . . . ?
N2 C24 C25 C31 9(4) . . . . ?
C23 C24 C25 C31 -167(2) . . . . ?
N2 C24 C25 C26 -178(3) . . . . ?
C23 C24 C25 C26 6(3) . . . . ?
C31 C25 C26 C27 -133(2) . . . . ?
C24 C25 C26 C27 54(3) . . . . ?
C31 C25 C26 C28 98(2) . . . . ?
C24 C25 C26 C28 -75(3) . . . . ?
C34 N3 C31 C25 176(3) . . . . ?
Cu1 N3 C31 C25 0(5) . . . . ?
C34 N3 C31 C32 -6(3) . . . . ?
Cu1 N3 C31 C32 178(2) . . . . ?
C24 C25 C31 N3 -14(4) . . . . ?
C26 C25 C31 N3 173(3) . . . . ?
C24 C25 C31 C32 169(2) . . . . ?
C26 C25 C31 C32 -4(3) . . . . ?
N3 C31 C32 C33 14(3) . . . . ?
C25 C31 C32 C33 -169(3) . . . . ?
C31 C32 C33 C34 -15(3) . . . . ?
C31 N3 C34 C35 174(3) . . . . ?
Cu1 N3 C34 C35 -10(5) . . . . ?
C31 N3 C34 C33 -3(4) . . . . ?
Cu1 N3 C34 C33 173(2) . . . . ?
C32 C33 C34 C35 -165(3) . . . . ?
C32 C33 C34 N3 12(3) . . . . ?
N3 C34 C35 C41 -6(5) . . . . ?
C33 C34 C35 C41 171(3) . . . . ?
N3 C34 C35 C36 170(3) . . . . ?
C33 C34 C35 C36 -13(4) . . . . ?
C34 C35 C36 C37 85(3) . . . . ?
C41 C35 C36 C37 -99(3) . . . . ?
C34 C35 C36 C38 -55(3) . . . . ?
C41 C35 C36 C38 121(3) . . . . ?
C34 C35 C41 N4 14(5) . . . . ?
C36 C35 C41 N4 -161(4) . . . . ?
C34 C35 C41 C42 -173(3) . . . . ?
C36 C35 C41 C42 12(4) . . . . ?
C44 N4 C41 C35 179(2) . . . . ?
Cu1 N4 C41 C35 -5(7) . . . . ?
C44 N4 C41 C42 4(5) . . . . ?
Cu1 N4 C41 C42 -179(4) . . . . ?
C35 C41 C42 C43 179(3) . . . . ?
N4 C41 C42 C43 -7(4) . . . . ?
C41 C42 C43 C44 6(2) . . . . ?
C41 N4 C44 C45 -178(3) . . . . ?
Cu1 N4 C44 C45 6(6) . . . . ?
C41 N4 C44 C43 -1(5) . . . . ?
Cu1 N4 C44 C43 -177(4) . . . . ?
C42 C43 C44 C45 173(3) . . . . ?
C42 C43 C44 N4 -4(4) . . . . ?
N1 C11 C45 C44 4(5) . . . . ?
C12 C11 C45 C44 158(3) . . . . ?
N1 C11 C45 C46 -171(3) . . . . ?
C12 C11 C45 C46 -17(4) . . . . ?
N4 C44 C45 C11 2(5) . . . . ?
C43 C44 C45 C11 -175(3) . . . . ?
N4 C44 C45 C46 177(4) . . . . ?
C43 C44 C45 C46 1(4) . . . . ?
C11 C45 C46 C48 83(3) . . . . ?
C44 C45 C46 C48 -92(3) . . . . ?
C11 C45 C46 C47 -75(4) . . . . ?
C44 C45 C46 C47 110(3) . . . . ?
C214 N201 C211 C245 -176(2) . . . . ?
Cu2 N201 C211 C245 7(3) . . . . ?
C214 N201 C211 C212 -6(2) . . . . ?
Cu2 N201 C211 C212 177.5(15) . . . . ?
N201 C211 C212 C213 6(3) . . . . ?
C245 C211 C212 C213 177(2) . . . . ?
C211 C212 C213 C214 -4(3) . . . . ?
C211 N201 C214 C215 -172(2) . . . . ?
Cu2 N201 C214 C215 5(3) . . . . ?
C211 N201 C214 C213 3(2) . . . . ?
Cu2 N201 C214 C213 179.9(16) . . . . ?
C212 C213 C214 N201 1(3) . . . . ?
C212 C213 C214 C215 175(2) . . . . ?
N201 C214 C215 C221 4(3) . . . . ?
C213 C214 C215 C221 -170(2) . . . . ?
N201 C214 C215 C216 -175(2) . . . . ?
C213 C214 C215 C216 11(3) . . . . ?
C221 C215 C216 C217 106(2) . . . . ?
C214 C215 C216 C217 -74(2) . . . . ?
C221 C215 C216 C218 -135(2) . . . . ?
C214 C215 C216 C218 45(2) . . . . ?
C224 N202 C221 C215 175(2) . . . . ?
Cu2 N202 C221 C215 -4(6) . . . . ?
C224 N202 C221 C222 4(4) . . . . ?
Cu2 N202 C221 C222 -175(3) . . . . ?
C214 C215 C221 N202 -5(4) . . . . ?
C216 C215 C221 N202 175(3) . . . . ?
C214 C215 C221 C222 165(2) . . . . ?
C216 C215 C221 C222 -16(3) . . . . ?
N202 C221 C222 C223 -4(3) . . . . ?
C215 C221 C222 C223 -175(2) . . . . ?
C221 C222 C223 C224 2(2) . . . . ?
C221 N202 C224 C225 174(3) . . . . ?
Cu2 N202 C224 C225 -7(6) . . . . ?
C221 N202 C224 C223 -3(4) . . . . ?
Cu2 N202 C224 C223 176(3) . . . . ?
C222 C223 C224 N202 0(3) . . . . ?
C222 C223 C224 C225 -176(3) . . . . ?
N202 C224 C225 C231 -9(5) . . . . ?
C223 C224 C225 C231 167(2) . . . . ?
N202 C224 C225 C226 -175(3) . . . . ?
C223 C224 C225 C226 1(4) . . . . ?
C224 C225 C226 C227 -63(3) . . . . ?
C231 C225 C226 C227 129(2) . . . . ?
C224 C225 C226 C228 77(3) . . . . ?
C231 C225 C226 C228 -91(2) . . . . ?
C234 N203 C231 C225 180(3) . . . . ?
Cu2 N203 C231 C225 -3(4) . . . . ?
C234 N203 C231 C232 13(3) . . . . ?
Cu2 N203 C231 C232 -169.9(18) . . . . ?
C224 C225 C231 N203 15(4) . . . . ?
C226 C225 C231 N203 -178(2) . . . . ?
C224 C225 C231 C232 180(3) . . . . ?
C226 C225 C231 C232 -13(3) . . . . ?
N203 C231 C232 C233 -19(3) . . . . ?
C225 C231 C232 C233 174(2) . . . . ?
C231 C232 C233 C234 18(3) . . . . ?
C231 N203 C234 C235 -176(2) . . . . ?
Cu2 N203 C234 C235 7(4) . . . . ?
C231 N203 C234 C233 -2(3) . . . . ?
Cu2 N203 C234 C233 -179(2) . . . . ?
C232 C233 C234 C235 163(2) . . . . ?
C232 C233 C234 N203 -11(3) . . . . ?
N203 C234 C235 C241 3(4) . . . . ?
C233 C234 C235 C241 -169(3) . . . . ?
N203 C234 C235 C236 -176(2) . . . . ?
C233 C234 C235 C236 11(4) . . . . ?
C234 C235 C236 C238 56(3) . . . . ?
C241 C235 C236 C238 -123(2) . . . . ?
C234 C235 C236 C237 -79(3) . . . . ?
C241 C235 C236 C237 101(3) . . . . ?
C234 C235 C241 N204 2(4) . . . . ?
C236 C235 C241 N204 -178(2) . . . . ?
C234 C235 C241 C242 172(2) . . . . ?
C236 C235 C241 C242 -8(3) . . . . ?
C244 N204 C241 C235 177.0(18) . . . . ?
Cu2 N204 C241 C235 -17(3) . . . . ?
C244 N204 C241 C242 6(3) . . . . ?
Cu2 N204 C241 C242 171.7(17) . . . . ?
C235 C241 C242 C243 -172.1(18) . . . . ?
N204 C241 C242 C243 -1(3) . . . . ?
C241 C242 C243 C244 -4(2) . . . . ?
C241 N204 C244 C245 170.6(19) . . . . ?
Cu2 N204 C244 C245 5(4) . . . . ?
C241 N204 C244 C243 -9(3) . . . . ?
Cu2 N204 C244 C243 -173.9(18) . . . . ?
C242 C243 C244 C245 -171(2) . . . . ?
C242 C243 C244 N204 9(2) . . . . ?
N204 C244 C245 C211 -13(4) . . . . ?
C243 C244 C245 C211 166.2(19) . . . . ?
N204 C244 C245 C246 168(2) . . . . ?
C243 C244 C245 C246 -13(3) . . . . ?
N201 C211 C245 C244 6(3) . . . . ?
C212 C211 C245 C244 -163(2) . . . . ?
N201 C211 C245 C246 -174.1(18) . . . . ?
C212 C211 C245 C246 16(3) . . . . ?
C244 C245 C246 C247 81(3) . . . . ?
C211 C245 C246 C247 -98(2) . . . . ?
C244 C245 C246 C248 -55(3) . . . . ?
C211 C245 C246 C248 125(2) . . . . ?
