#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:46:36 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/26/7232630.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_7232630
loop_
_publ_author_name
'Emerson, Adrian J.'
'Knowles, Gregory P.'
'Chaffee, Alan L.'
'Batten, Stuart R.'
'Turner, David R.'
_publ_section_title
;
 p-Xylylenediamine derived ligands as flexible connectors in the design of
 porous coordination polymers
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3074
_journal_paper_doi               10.1039/C9CE00371A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C43 H40 Cu2 N3 O9.5'
_chemical_formula_sum            'C43 H40 Cu2 N3 O9.5'
_chemical_formula_weight         877.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-05 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                101.03(3)
_cell_angle_beta                 106.14(3)
_cell_angle_gamma                94.29(3)
_cell_formula_units_Z            2
_cell_length_a                   10.954(2)
_cell_length_b                   13.627(3)
_cell_length_c                   14.312(3)
_cell_measurement_reflns_used    13813
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.078
_cell_measurement_theta_min      1.907
_cell_volume                     1995.6(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.2504
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            133265
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         34.078
_diffrn_reflns_theta_min         1.907
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             906
_exptl_crystal_recrystallization_method 'From reaction mixture'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13813
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0657
_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)+(0.1049P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8720
_reflns_number_total             13813
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00371a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7232624--7232630.cif.'
_cod_original_formula_sum        'C43 H40 Cu2 N3 O9.50'
_cod_database_code               7232630
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C40-C39A \\sim C40-C39B
 with sigma of 0.04
 C39A-C33A \\sim C39B-C33A
 with sigma of 0.04
 C26A-C31A \\sim C26B-C31B
 with sigma of 0.02
 C26A-C27A \\sim C26B-C27B
 with sigma of 0.02
 C26A-C25A \\sim C26B-C25A
 with sigma of 0.02
 C32-C31A \\sim C32-C31B
 with sigma of 0.04
 C32-C29A \\sim C32-C29B
 with sigma of 0.04
 C31A-C29A \\sim C31B-C29B
 with sigma of 0.04
 C31A-C27A \\sim C31B-C27B
 with sigma of 0.04
 C31A-C25A \\sim C31B-C25A
 with sigma of 0.04
 C29A-C27A \\sim C29B-C27B
 with sigma of 0.04
 C27A-C25A \\sim C27B-C25A
 with sigma of 0.04
 C29A-C28A \\sim C29B-C28B
 with sigma of 0.02
 C28A-C27A \\sim C28B-C27B
 with sigma of 0.02
 C26A-C28A \\sim C26B-C28B
 with sigma of 0.04
 C7A-C6A \\sim C7B-C6B
 with sigma of 0.02
 C6A-C5A \\sim C6B-C5B
 with sigma of 0.02
 C4A-C5A \\sim C4B-C5B
 with sigma of 0.02
 N2-C5A \\sim N2-C5B
 with sigma of 0.04
 C7A-C5A \\sim C7B-C5B
 with sigma of 0.04
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 C36A-C35A \\sim C36B-C35B
 with sigma of 0.02
 C39A-C35A \\sim C39B-C35B
 with sigma of 0.04
 C35A-C33A \\sim C35B-C33A
 with sigma of 0.04
 C37A-C36A \\sim C37B-C36B
 with sigma of 0.02
 C37A-C40 \\sim C37B-C40
 with sigma of 0.04
 C37A-C39A \\sim C37B-C39B
 with sigma of 0.04
 C37A-C35A \\sim C37B-C35B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C34B \\sim C35B \\sim C36B \\sim C37B \\sim C38 \\sim C39B: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.08
Uanis(C28B) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C31B) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C27B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C4B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O10(0.5) H10A(0.5) H10B(0.5) C0AA(0.25) H0AA(0.25) H0AB(0.25)
 H3A(0.75) H3B(0.25) C4A(0.75) H4A(0.75) C4B(0.25) H4B(0.25) C5A(0.75)
 C5B(0.25) C6A(0.75) H6A(0.75) C6AA(0.25) H6AA(0.25) H6AB(0.25) C6B(0.25)
 H6B(0.25) C7A(0.75) H7A(0.75) C7B(0.25) H7B(0.25) C8A(0.75) H8AA(0.75)
 H8AB(0.75) C8B(0.25) H8BA(0.25) H8BB(0.25) C25A(0.75) H25A(0.75) H25B(0.75)
 C26A(0.75) C31A(0.75) H31A(0.75) C29A(0.75) H29A(0.75) C28A(0.75) H28A(0.75)
 C27A(0.75) H27A(0.75) C26B(0.25) C27B(0.25) H27B(0.25) C28B(0.25) H28B(0.25)
 C29B(0.25) H29B(0.25) C31B(0.25) H31B(0.25) C33A(0.75) H33A(0.75) H33B(0.75)
 C34A(0.75) C34B(0.25) C35A(0.75) H35A(0.75) C35B(0.25) H35B(0.25) C36A(0.75)
 H36A(0.75) C36B(0.25) H36B(0.25) C37A(0.75) H37A(0.75) C37B(0.25) H37B(0.25)
 C39A(0.75) H39A(0.75) C39B(0.25) H39B(0.25)
5.a Rotating group:
 O10(H10A,H10B)
5.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1(H1A,H1B), C6AA(H6AA,H6AB), C8A(H8AA,H8AB), C8B(H8BA,H8BB),
  C9(H9A,H9B), C17(H17A,H17B), C25A(H25A,H25B), C33A(H33A,H33B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C3(H3B), C4A(H4A), C4B(H4B), C6A(H6A), C6B(H6B), C7A(H7A), C7B(H7B),
 C11(H11), C12(H12), C13(H13), C15(H15), C19(H19), C20(H20), C21(H21), C23(H23),
  C31A(H31A), C29A(H29A), C28A(H28A), C27A(H27A), C27B(H27B), C28B(H28B),
 C29B(H29B), C31B(H31B), C35A(H35A), C35B(H35B), C36A(H36A), C36B(H36B),
 C37A(H37A), C37B(H37B), C39A(H39A), C39B(H39B), C41(H41)
5.d Fitted hexagon refined as free rotating group:
 C26A(C31A,C30,C29A,C28A,C27A)
5.e Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.32803(3) 0.64951(3) 0.23159(3) 0.02934(10) Uani 1 1 d . . . . .
Cu2 Cu 0.42274(3) 0.57354(2) 0.38211(3) 0.02664(10) Uani 1 1 d . . . . .
O1 O 0.5070(2) 0.69899(17) 0.24560(17) 0.0352(5) Uani 1 1 d . . . . .
O2 O 0.5884(2) 0.62310(17) 0.37071(18) 0.0354(5) Uani 1 1 d . . . . .
O3 O 0.8350(2) 0.41713(17) 0.75973(19) 0.0372(5) Uani 1 1 d . . . . .
O4 O 0.7521(2) 0.47039(17) 0.62042(18) 0.0366(5) Uani 1 1 d . . . . .
O5 O 0.3246(2) 0.76829(15) 0.33477(16) 0.0331(4) Uani 1 1 d . . . . .
O6 O 0.4215(2) 0.70400(15) 0.46471(17) 0.0347(5) Uani 1 1 d . . . . .
O7 O 0.6421(2) 0.47955(17) 0.84588(18) 0.0386(5) Uani 1 1 d . . . . .
O8 O 0.5833(3) 0.55133(16) 0.71518(18) 0.0406(5) Uani 1 1 d . . . . .
O9 O 0.2328(2) 0.70471(17) 0.10482(17) 0.0377(5) Uani 1 1 d . . . . .
O10 O 0.4650(5) 0.5132(5) 0.5187(5) 0.0584(16) Uani 0.5 1 d . . P A -1
H10A H 0.465262 0.445276 0.504622 0.088 Uiso 0.5 1 d GR . P A -1
H10B H 0.401629 0.519425 0.548461 0.088 Uiso 0.5 1 d GR . P A -1
N1 N 1.0507(2) 0.7687(2) 0.5866(2) 0.0355(5) Uani 1 1 d . . . . .
N2 N 0.5890(3) 0.94095(19) 0.8107(2) 0.0350(5) Uani 1 1 d D . . . .
N3 N 0.0485(3) 0.7042(3) -0.0178(2) 0.0482(8) Uani 1 1 d . . . . .
C0AA C 0.4824(14) 0.9082(9) 0.8456(11) 0.038(3) Uani 0.25 1 d . . P B 2
H0AA H 0.401405 0.897995 0.790354 0.046 Uiso 0.25 1 calc R . P B 2
H0AB H 0.475652 0.962034 0.900444 0.046 Uiso 0.25 1 calc R . P B 2
C1 C 1.1004(3) 0.8306(3) 0.6876(3) 0.0387(7) Uani 1 1 d . . . . .
H1A H 1.168489 0.883874 0.689959 0.046 Uiso 1 1 calc R . . . .
H1B H 1.139121 0.788033 0.733806 0.046 Uiso 1 1 calc R . . . .
C2 C 0.9959(3) 0.8787(2) 0.7211(3) 0.0374(7) Uani 1 1 d . . . . .
C3 C 1.0202(4) 0.9725(3) 0.7861(3) 0.0505(10) Uani 1 1 d . . . . .
H3A H 1.105538 1.006343 0.813106 0.061 Uiso 0.75 1 calc R . P C 1
H3B H 1.091636 1.020317 0.793001 0.061 Uiso 0.25 1 calc R . P D 2
C4A C 0.9214(5) 1.0174(4) 0.8120(4) 0.0406(12) Uani 0.75 1 d D . P B 1
H4A H 0.940110 1.082817 0.854545 0.049 Uiso 0.75 1 calc R . P B 1
C4B C 0.9248(17) 0.9951(13) 0.8465(16) 0.050(4) Uani 0.25 1 d D U P B 2
H4B H 0.945313 1.051435 0.901369 0.060 Uiso 0.25 1 calc R . P B 2
C5A C 0.7960(4) 0.9696(3) 0.7774(3) 0.0350(8) Uani 0.75 1 d D . P B 1
C5B C 0.8092(12) 0.9329(10) 0.8205(11) 0.039(3) Uani 0.25 1 d D U P B 2
C6A C 0.7723(5) 0.8748(4) 0.7140(4) 0.0345(10) Uani 0.75 1 d D . P B 1
H6A H 0.687216 0.840290 0.689659 0.041 Uiso 0.75 1 calc R . P B 1
C6AA C 0.5527(14) 1.0172(8) 0.7560(11) 0.041(3) Uani 0.25 1 d . . P B 2
H6AA H 0.631968 1.051637 0.749712 0.049 Uiso 0.25 1 calc R . P B 2
H6AB H 0.517617 1.067796 0.797075 0.049 Uiso 0.25 1 calc R . P B 2
C6B C 0.7867(16) 0.8482(11) 0.7429(12) 0.041(3) Uani 0.25 1 d D U P B 2
H6B H 0.705412 0.807435 0.717879 0.049 Uiso 0.25 1 calc R . P B 2
C7A C 0.8685(8) 0.8288(8) 0.6850(9) 0.0350(17) Uani 0.75 1 d D . P B 1
H7A H 0.848967 0.764165 0.641067 0.042 Uiso 0.75 1 calc R . P B 1
C7B C 0.886(3) 0.824(3) 0.703(3) 0.044(9) Uani 0.25 1 d D U P B 2
H7B H 0.871020 0.761279 0.656466 0.052 Uiso 0.25 1 calc R . P B 2
C8A C 0.6855(4) 1.0193(3) 0.8013(4) 0.0390(9) Uani 0.75 1 d . . P B 1
H8AA H 0.717993 1.070925 0.864495 0.047 Uiso 0.75 1 calc R . P B 1
H8AB H 0.644743 1.053181 0.747534 0.047 Uiso 0.75 1 calc R . P B 1
C8B C 0.7117(14) 0.9557(11) 0.8744(11) 0.045(3) Uani 0.25 1 d . . P B 2
H8BA H 0.716406 0.911793 0.922718 0.054 Uiso 0.25 1 calc R . P B 2
H8BB H 0.732523 1.026607 0.912491 0.054 Uiso 0.25 1 calc R . P B 2
C9 C 1.0433(3) 0.8335(3) 0.5136(3) 0.0424(7) Uani 1 1 d . . . . .
H9A H 1.129117 0.846178 0.504826 0.051 Uiso 1 1 calc R . . . .
H9B H 1.020001 0.899380 0.541133 0.051 Uiso 1 1 calc R . . . .
C10 C 0.9476(3) 0.7890(3) 0.4130(3) 0.0394(7) Uani 1 1 d . . . . .
C11 C 0.9740(4) 0.8023(3) 0.3258(3) 0.0462(8) Uani 1 1 d . . . . .
H11 H 1.057616 0.830414 0.329237 0.055 Uiso 1 1 calc R . . . .
C12 C 0.8807(3) 0.7753(3) 0.2352(3) 0.0414(7) Uani 1 1 d . . . . .
H12 H 0.900700 0.783882 0.176552 0.050 Uiso 1 1 calc R . . . .
C13 C 0.7584(3) 0.7360(2) 0.2286(3) 0.0350(6) Uani 1 1 d . . . . .
H13 H 0.692547 0.722402 0.166670 0.042 Uiso 1 1 calc R . . . .
C14 C 0.7320(3) 0.7161(2) 0.3138(2) 0.0324(6) Uani 1 1 d . . . . .
C15 C 0.8268(3) 0.7418(2) 0.4045(3) 0.0369(6) Uani 1 1 d . . . . .
H15 H 0.809169 0.727051 0.462089 0.044 Uiso 1 1 calc R . . . .
C16 C 0.5991(3) 0.6761(2) 0.3088(2) 0.0307(6) Uani 1 1 d . . . . .
C17 C 1.1207(3) 0.6839(3) 0.5658(3) 0.0420(7) Uani 1 1 d . . . . .
H17A H 1.212158 0.709310 0.578313 0.050 Uiso 1 1 calc R . . . .
H17B H 1.085276 0.648688 0.494799 0.050 Uiso 1 1 calc R . . . .
C18 C 1.1098(3) 0.6107(2) 0.6314(3) 0.0395(7) Uani 1 1 d . . . . .
C19 C 1.2179(3) 0.5872(3) 0.6976(3) 0.0479(9) Uani 1 1 d . . . . .
H19 H 1.301042 0.614511 0.699172 0.057 Uiso 1 1 calc R . . . .
C20 C 1.2054(3) 0.5242(3) 0.7613(4) 0.0513(10) Uani 1 1 d . . . . .
H20 H 1.279832 0.509252 0.806185 0.062 Uiso 1 1 calc R . . . .
C21 C 1.0850(3) 0.4832(3) 0.7598(3) 0.0451(8) Uani 1 1 d . . . . .
H21 H 1.076898 0.440317 0.803466 0.054 Uiso 1 1 calc R . . . .
C22 C 0.9755(3) 0.5053(2) 0.6936(3) 0.0356(7) Uani 1 1 d . . . . .
C23 C 0.9890(3) 0.5673(2) 0.6294(3) 0.0355(6) Uani 1 1 d . . . . .
H23 H 0.914531 0.580398 0.583201 0.043 Uiso 1 1 calc R . . . .
C24 C 0.8444(3) 0.4608(2) 0.6914(2) 0.0328(6) Uani 1 1 d . . . . .
C25A C 0.4589(4) 0.9637(3) 0.7807(3) 0.0352(8) Uani 0.75 1 d D . P B 1
H25A H 0.454461 1.031767 0.818214 0.042 Uiso 0.75 1 calc R . P B 1
H25B H 0.401511 0.914293 0.796936 0.042 Uiso 0.75 1 calc R . P B 1
C26A C 0.4135(4) 0.9601(2) 0.66864(18) 0.0326(8) Uani 0.75 1 d D . P B 1
C31A C 0.4167(3) 0.87350(18) 0.60039(19) 0.0297(9) Uani 0.75 1 d DG . P B 1
H31A H 0.447641 0.816385 0.623226 0.036 Uiso 0.75 1 calc R . P B 1
C30 C 0.3746(2) 0.87046(18) 0.49874(18) 0.0313(6) Uani 1 1 d G . . . .
C29A C 0.3293(5) 0.9540(3) 0.4653(2) 0.0303(14) Uani 0.75 1 d DG . P B 1
H29A H 0.300558 0.951942 0.395855 0.036 Uiso 0.75 1 calc R . P B 1
C28A C 0.3261(6) 1.0406(2) 0.5336(3) 0.0389(17) Uani 0.75 1 d DG . P B 1
H28A H 0.295185 1.097728 0.510742 0.047 Uiso 0.75 1 calc R . P B 1
C27A C 0.3682(6) 1.0437(2) 0.6352(3) 0.0390(18) Uani 0.75 1 d DG . P B 1
H27A H 0.366040 1.102844 0.681872 0.047 Uiso 0.75 1 calc R . P B 1
C26B C 0.4587(13) 0.9877(8) 0.6546(10) 0.031(2) Uani 0.25 1 d D U P B 2
C27B C 0.379(2) 1.0563(12) 0.6169(14) 0.036(4) Uani 0.25 1 d D U P B 2
H27B H 0.373560 1.117765 0.659016 0.043 Uiso 0.25 1 calc R . P B 2
C28B C 0.309(3) 1.0326(14) 0.5184(15) 0.044(5) Uani 0.25 1 d D U P B 2
H28B H 0.263820 1.082990 0.492519 0.053 Uiso 0.25 1 calc R . P B 2
C29B C 0.2993(18) 0.9421(12) 0.4540(12) 0.027(4) Uani 0.25 1 d D U P B 2
H29B H 0.247980 0.927523 0.386251 0.032 Uiso 0.25 1 calc R . P B 2
C31B C 0.4516(13) 0.8966(9) 0.5885(11) 0.033(3) Uani 0.25 1 d D U P B 2
H31B H 0.507544 0.850352 0.611120 0.039 Uiso 0.25 1 calc R . P B 2
C32 C 0.3736(3) 0.7736(2) 0.4263(2) 0.0291(5) Uani 1 1 d D . . . .
C33A C 0.6287(5) 0.9239(3) 0.9123(3) 0.0370(9) Uani 0.75 1 d D . P B 1
H33A H 0.597385 0.974725 0.956176 0.044 Uiso 0.75 1 calc R . P B 1
H33B H 0.723582 0.933702 0.937445 0.044 Uiso 0.75 1 calc R . P B 1
C34A C 0.5788(4) 0.8201(3) 0.9180(3) 0.0335(8) Uani 0.75 1 d . . P B 1
C34B C 0.4989(14) 0.8103(10) 0.8825(10) 0.0349(18) Uani 0.25 1 d . U P B 2
C35A C 0.5162(6) 0.8029(5) 0.9877(4) 0.0420(14) Uani 0.75 1 d D . P B 1
H35A H 0.496292 0.859121 1.028615 0.050 Uiso 0.75 1 calc R . P B 1
C35B C 0.4768(18) 0.8025(15) 0.9725(15) 0.038(2) Uani 0.25 1 d D U P B 2
H35B H 0.440229 0.853870 1.006177 0.045 Uiso 0.25 1 calc R . P B 2
C36A C 0.4820(5) 0.7054(4) 0.9990(5) 0.0357(13) Uani 0.75 1 d D . P B 1
H36A H 0.435422 0.695516 1.044188 0.043 Uiso 0.75 1 calc R . P B 1
C36B C 0.509(2) 0.7188(15) 1.0128(17) 0.038(2) Uani 0.25 1 d D U P B 2
H36B H 0.504866 0.716988 1.077926 0.046 Uiso 0.25 1 calc R . P B 2
C37A C 0.5172(5) 0.6242(4) 0.9434(4) 0.0337(12) Uani 0.75 1 d D . P B 1
H37A H 0.505179 0.558747 0.956028 0.040 Uiso 0.75 1 calc R . P B 1
C37B C 0.5456(19) 0.6392(14) 0.9573(14) 0.036(2) Uani 0.25 1 d D U P B 2
H37B H 0.554837 0.579700 0.982447 0.043 Uiso 0.25 1 calc R . P B 2
C38 C 0.5701(3) 0.6388(2) 0.8693(2) 0.0337(6) Uani 1 1 d . U . . .
C39A C 0.6017(4) 0.7354(3) 0.8557(3) 0.0304(8) Uani 0.75 1 d D . P B 1
H39A H 0.638591 0.743550 0.804477 0.036 Uiso 0.75 1 calc R . P B 1
C39B C 0.5332(14) 0.7281(9) 0.8267(10) 0.0324(16) Uani 0.25 1 d D U P B 2
H39B H 0.533175 0.728428 0.760411 0.039 Uiso 0.25 1 calc R . P B 2
C40 C 0.6019(3) 0.5497(2) 0.8058(2) 0.0327(6) Uani 1 1 d D . . . .
C41 C 0.1153(4) 0.6829(3) 0.0663(3) 0.0427(8) Uani 1 1 d . . . . .
H41 H 0.069349 0.647959 0.100107 0.051 Uiso 1 1 calc R . . . .
C42 C 0.1117(5) 0.7521(4) -0.0752(3) 0.0703(14) Uani 1 1 d . . . . .
H42A H 0.079130 0.816177 -0.082224 0.106 Uiso 1 1 calc GR . . . .
H42B H 0.095049 0.708080 -0.141412 0.106 Uiso 1 1 calc GR . . . .
H42C H 0.204208 0.764861 -0.041497 0.106 Uiso 1 1 calc GR . . . .
C43 C -0.0899(5) 0.6755(5) -0.0587(4) 0.0833(18) Uani 1 1 d . . . . .
H43A H -0.118834 0.629489 -0.021913 0.125 Uiso 1 1 calc GR . . . .
H43B H -0.111289 0.641698 -0.129257 0.125 Uiso 1 1 calc GR . . . .
H43C H -0.132710 0.736004 -0.052526 0.125 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3290 1.2590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O3 167.22(10) . 2_666
O1 Cu1 O5 89.67(10) . .
O1 Cu1 O7 86.03(10) . 2_666
O1 Cu1 O9 99.72(10) . .
O3 Cu1 O7 90.73(11) 2_666 2_666
O3 Cu1 O9 92.90(10) 2_666 .
O5 Cu1 O3 90.76(10) . 2_666
O5 Cu1 O7 166.91(10) . 2_666
O5 Cu1 O9 97.29(9) . .
O7 Cu1 O9 95.62(10) 2_666 .
O2 Cu2 O4 173.32(10) . 2_666
O2 Cu2 O8 89.74(11) . 2_666
O2 Cu2 O10 106.03(16) . .
O4 Cu2 O8 89.44(11) 2_666 2_666
O4 Cu2 O10 80.64(16) 2_666 .
O6 Cu2 O2 89.28(10) . .
O6 Cu2 O4 90.75(11) . 2_666
O6 Cu2 O8 173.21(10) . 2_666
O6 Cu2 O10 87.9(2) . .
O8 Cu2 O10 98.8(2) 2_666 .
C16 O1 Cu1 121.4(2) . .
C16 O2 Cu2 122.6(2) . .
C24 O3 Cu1 124.8(2) . 2_666
C24 O4 Cu2 119.5(2) . 2_666
C32 O5 Cu1 122.39(19) . .
C32 O6 Cu2 120.9(2) . .
C40 O7 Cu1 122.6(2) . 2_666
C40 O8 Cu2 120.0(2) . 2_666
C41 O9 Cu1 120.4(3) . .
Cu2 O10 H10A 111.6 . .
Cu2 O10 H10B 112.0 . .
H10A O10 H10B 102.2 . .
C1 N1 C9 109.7(3) . .
C1 N1 C17 114.4(3) . .
C17 N1 C9 111.5(3) . .
C6AA N2 C0AA 108.8(9) . .
C8B N2 C0AA 119.0(10) . .
C8B N2 C6AA 117.1(9) . .
C25A N2 C8A 113.4(3) . .
C25A N2 C33A 113.0(3) . .
C33A N2 C8A 109.0(3) . .
C41 N3 C42 120.4(4) . .
C41 N3 C43 122.3(4) . .
C42 N3 C43 117.2(4) . .
N2 C0AA H0AA 109.1 . .
N2 C0AA H0AB 109.1 . .
N2 C0AA C34B 112.4(10) . .
H0AA C0AA H0AB 107.8 . .
C34B C0AA H0AA 109.1 . .
C34B C0AA H0AB 109.1 . .
N1 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
N1 C1 C2 111.3(3) . .
H1A C1 H1B 108.0 . .
C2 C1 H1A 109.4 . .
C2 C1 H1B 109.4 . .
C3 C2 C1 121.9(3) . .
C3 C2 C7A 118.2(4) . .
C7A C2 C1 119.9(4) . .
C7B C2 C1 118.7(12) . .
C7B C2 C3 118.4(11) . .
C2 C3 H3A 119.6 . .
C2 C3 H3B 121.8 . .
C2 C3 C4B 116.4(6) . .
C4A C3 C2 120.8(4) . .
C4A C3 H3A 119.6 . .
C4B C3 H3B 121.8 . .
C3 C4A H4A 119.1 . .
C3 C4A C5A 121.8(4) . .
C5A C4A H4A 119.1 . .
C3 C4B H4B 120.1 . .
C5B C4B C3 119.8(13) . .
C5B C4B H4B 120.1 . .
C4A C5A C6A 117.3(4) . .
C4A C5A C8A 122.6(4) . .
C6A C5A C8A 120.0(4) . .
C4B C5B C6B 117.8(13) . .
C4B C5B C8B 121.1(13) . .
C6B C5B C8B 121.1(12) . .
C5A C6A H6A 118.9 . .
C7A C6A C5A 122.3(5) . .
C7A C6A H6A 118.9 . .
N2 C6AA H6AA 107.5 . .
N2 C6AA H6AB 107.5 . .
N2 C6AA C26B 119.2(9) . .
H6AA C6AA H6AB 107.0 . .
C26B C6AA H6AA 107.5 . .
C26B C6AA H6AB 107.5 . .
C5B C6B H6B 120.6 . .
C7B C6B C5B 118.8(18) . .
C7B C6B H6B 120.6 . .
C2 C7A H7A 120.2 . .
C6A C7A C2 119.6(7) . .
C6A C7A H7A 120.2 . .
C2 C7B C6B 127(2) . .
C2 C7B H7B 116.4 . .
C6B C7B H7B 116.4 . .
N2 C8A C5A 109.4(3) . .
N2 C8A H8AA 109.8 . .
N2 C8A H8AB 109.8 . .
C5A C8A H8AA 109.8 . .
C5A C8A H8AB 109.8 . .
H8AA C8A H8AB 108.2 . .
N2 C8B C5B 112.4(11) . .
N2 C8B H8BA 109.1 . .
N2 C8B H8BB 109.1 . .
C5B C8B H8BA 109.1 . .
C5B C8B H8BB 109.1 . .
H8BA C8B H8BB 107.9 . .
N1 C9 H9A 108.8 . .
N1 C9 H9B 108.8 . .
N1 C9 C10 113.9(3) . .
H9A C9 H9B 107.7 . .
C10 C9 H9A 108.8 . .
C10 C9 H9B 108.8 . .
C11 C10 C9 120.4(3) . .
C15 C10 C9 121.2(3) . .
C15 C10 C11 118.1(3) . .
C10 C11 H11 119.6 . .
C12 C11 C10 120.8(3) . .
C12 C11 H11 119.6 . .
C11 C12 H12 119.7 . .
C11 C12 C13 120.6(4) . .
C13 C12 H12 119.7 . .
C12 C13 H13 120.3 . .
C12 C13 C14 119.4(3) . .
C14 C13 H13 120.3 . .
C13 C14 C16 120.3(3) . .
C15 C14 C13 119.6(3) . .
C15 C14 C16 119.9(3) . .
C10 C15 H15 119.5 . .
C14 C15 C10 121.1(3) . .
C14 C15 H15 119.5 . .
O1 C16 O2 125.2(3) . .
O1 C16 C14 117.9(3) . .
O2 C16 C14 116.9(3) . .
N1 C17 H17A 109.6 . .
N1 C17 H17B 109.6 . .
N1 C17 C18 110.4(3) . .
H17A C17 H17B 108.1 . .
C18 C17 H17A 109.6 . .
C18 C17 H17B 109.6 . .
C19 C18 C17 121.8(3) . .
C19 C18 C23 118.0(4) . .
C23 C18 C17 120.1(3) . .
C18 C19 H19 119.6 . .
C20 C19 C18 120.8(3) . .
C20 C19 H19 119.6 . .
C19 C20 H20 119.8 . .
C21 C20 C19 120.5(3) . .
C21 C20 H20 119.8 . .
C20 C21 H21 120.2 . .
C20 C21 C22 119.6(4) . .
C22 C21 H21 120.2 . .
C21 C22 C24 119.9(3) . .
C23 C22 C21 119.5(3) . .
C23 C22 C24 120.6(3) . .
C18 C23 H23 119.2 . .
C22 C23 C18 121.5(3) . .
C22 C23 H23 119.2 . .
O3 C24 C22 118.6(3) . .
O4 C24 O3 124.9(3) . .
O4 C24 C22 116.5(3) . .
N2 C25A H25A 109.5 . .
N2 C25A H25B 109.5 . .
N2 C25A C26A 110.7(3) . .
H25A C25A H25B 108.1 . .
C26A C25A H25A 109.5 . .
C26A C25A H25B 109.5 . .
C31A C26A C25A 120.3(2) . .
C31A C26A C27A 120.0 . .
C27A C26A C25A 119.7(2) . .
C26A C31A H31A 120.0 . .
C26A C31A C30 120.0 . .
C30 C31A H31A 120.0 . .
C31A C30 C32 118.7(2) . .
C29A C30 C31A 120.0 . .
C29A C30 C32 121.2(2) . .
C29B C30 C32 114.3(6) . .
C31B C30 C29B 120.8(9) . .
C31B C30 C32 123.8(6) . .
C30 C29A H29A 120.0 . .
C28A C29A C30 120.0 . .
C28A C29A H29A 120.0 . .
C29A C28A H28A 120.0 . .
C27A C28A C29A 120.0 . .
C27A C28A H28A 120.0 . .
C26A C27A H27A 120.0 . .
C28A C27A C26A 120.0 . .
C28A C27A H27A 120.0 . .
C27B C26B C6AA 120.6(11) . .
C31B C26B C6AA 123.2(11) . .
C31B C26B C27B 115.9(11) . .
C26B C27B H27B 120.7 . .
C28B C27B C26B 118.6(13) . .
C28B C27B H27B 120.7 . .
C27B C28B H28B 117.3 . .
C27B C28B C29B 125.3(16) . .
C29B C28B H28B 117.3 . .
C30 C29B H29B 123.1 . .
C28B C29B C30 113.8(13) . .
C28B C29B H29B 123.1 . .
C30 C31B C26B 124.7(12) . .
C30 C31B H31B 117.6 . .
C26B C31B H31B 117.6 . .
O5 C32 O6 125.8(3) . .
O5 C32 C30 118.4(2) . .
O6 C32 C30 115.8(3) . .
N2 C33A H33A 109.0 . .
N2 C33A H33B 109.0 . .
N2 C33A C34A 112.8(3) . .
H33A C33A H33B 107.8 . .
C34A C33A H33A 109.0 . .
C34A C33A H33B 109.0 . .
C35A C34A C33A 123.0(4) . .
C35A C34A C39A 117.4(4) . .
C39A C34A C33A 119.5(4) . .
C35B C34B C0AA 119.9(12) . .
C39B C34B C0AA 120.8(12) . .
C39B C34B C35B 119.3(14) . .
C34A C35A H35A 118.9 . .
C34A C35A C36A 122.3(5) . .
C36A C35A H35A 118.9 . .
C34B C35B H35B 120.2 . .
C34B C35B C36B 119.7(18) . .
C36B C35B H35B 120.2 . .
C35A C36A H36A 120.6 . .
C37A C36A C35A 118.8(6) . .
C37A C36A H36A 120.6 . .
C35B C36B H36B 120.3 . .
C37B C36B C35B 119(2) . .
C37B C36B H36B 120.3 . .
C36A C37A H37A 120.3 . .
C36A C37A C38 119.5(5) . .
C38 C37A H37A 120.3 . .
C36B C37B H37B 117.4 . .
C38 C37B C36B 125.3(18) . .
C38 C37B H37B 117.4 . .
C37A C38 C39A 121.7(3) . .
C37A C38 C40 119.2(3) . .
C37B C38 C39B 113.9(9) . .
C37B C38 C40 125.0(8) . .
C39A C38 C40 119.0(3) . .
C39B C38 C40 119.6(5) . .
C34A C39A H39A 120.1 . .
C38 C39A C34A 119.7(4) . .
C38 C39A H39A 120.1 . .
C34B C39B C38 121.0(11) . .
C34B C39B H39B 119.5 . .
C38 C39B H39B 119.5 . .
O7 C40 O8 125.6(3) . .
O7 C40 C38 118.0(3) . .
O8 C40 C38 116.4(3) . .
O9 C41 N3 125.5(4) . .
O9 C41 H41 117.2 . .
N3 C41 H41 117.2 . .
N3 C42 H42A 109.5 . .
N3 C42 H42B 109.5 . .
N3 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N3 C43 H43A 109.5 . .
N3 C43 H43B 109.5 . .
N3 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.968(2) .
Cu1 O3 1.989(2) 2_666
Cu1 O5 1.982(2) .
Cu1 O7 1.993(2) 2_666
Cu1 O9 2.129(2) .
Cu2 O2 1.949(2) .
Cu2 O4 1.952(2) 2_666
Cu2 O6 1.941(2) .
Cu2 O8 1.966(2) 2_666
Cu2 O10 2.209(6) .
O1 C16 1.258(4) .
O2 C16 1.269(4) .
O3 C24 1.262(4) .
O4 C24 1.253(4) .
O5 C32 1.255(4) .
O6 C32 1.261(4) .
O7 C40 1.253(4) .
O8 C40 1.260(4) .
O9 C41 1.239(4) .
O10 H10A 0.9090 .
O10 H10B 0.9111 .
N1 C1 1.458(4) .
N1 C9 1.480(5) .
N1 C17 1.463(4) .
N2 C0AA 1.464(14) .
N2 C6AA 1.432(15) .
N2 C8A 1.497(5) .
N2 C8B 1.374(15) .
N2 C25A 1.446(5) .
N2 C33A 1.466(5) .
N3 C41 1.320(5) .
N3 C42 1.426(6) .
N3 C43 1.458(6) .
C0AA H0AA 0.9900 .
C0AA H0AB 0.9900 .
C0AA C34B 1.53(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.506(5) .
C2 C3 1.388(5) .
C2 C7A 1.415(10) .
C2 C7B 1.30(4) .
C3 H3A 0.9500 .
C3 H3B 0.9500 .
C3 C4A 1.384(7) .
C3 C4B 1.54(2) .
C4A H4A 0.9500 .
C4A C5A 1.387(6) .
C4B H4B 0.9500 .
C4B C5B 1.384(15) .
C5A C6A 1.390(6) .
C5A C8A 1.518(6) .
C5B C6B 1.394(14) .
C5B C8B 1.499(19) .
C6A H6A 0.9500 .
C6A C7A 1.384(7) .
C6AA H6AA 0.9900 .
C6AA H6AB 0.9900 .
C6AA C26B 1.487(19) .
C6B H6B 0.9500 .
C6B C7B 1.394(16) .
C7A H7A 0.9500 .
C7B H7B 0.9500 .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.507(5) .
C10 C11 1.399(5) .
C10 C15 1.389(5) .
C11 H11 0.9500 .
C11 C12 1.373(5) .
C12 H12 0.9500 .
C12 C13 1.375(5) .
C13 H13 0.9500 .
C13 C14 1.398(5) .
C14 C15 1.382(4) .
C14 C16 1.493(4) .
C15 H15 0.9500 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.514(6) .
C18 C19 1.397(5) .
C18 C23 1.400(5) .
C19 H19 0.9500 .
C19 C20 1.393(6) .
C20 H20 0.9500 .
C20 C21 1.385(5) .
C21 H21 0.9500 .
C21 C22 1.400(5) .
C22 C23 1.390(5) .
C22 C24 1.506(4) .
C23 H23 0.9500 .
C25A H25A 0.9900 .
C25A H25B 0.9900 .
C25A C26A 1.532(5) .
C26A C31A 1.3900 .
C26A C27A 1.3900 .
C31A H31A 0.9500 .
C31A C30 1.3900 .
C30 C29A 1.3900 .
C30 C29B 1.452(17) .
C30 C31B 1.292(14) .
C30 C32 1.512(3) .
C29A H29A 0.9500 .
C29A C28A 1.3900 .
C28A H28A 0.9500 .
C28A C27A 1.3900 .
C27A H27A 0.9500 .
C26B C27B 1.409(14) .
C26B C31B 1.391(13) .
C27B H27B 0.9500 .
C27B C28B 1.365(16) .
C28B H28B 0.9500 .
C28B C29B 1.368(15) .
C29B H29B 0.9500 .
C31B H31B 0.9500 .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C33A C34A 1.504(6) .
C34A C35A 1.401(8) .
C34A C39A 1.402(5) .
C34B C35B 1.40(2) .
C34B C39B 1.386(16) .
C35A H35A 0.9500 .
C35A C36A 1.406(7) .
C35B H35B 0.9500 .
C35B C36B 1.398(16) .
C36A H36A 0.9500 .
C36A C37A 1.380(6) .
C36B H36B 0.9500 .
C36B C37B 1.373(16) .
C37A H37A 0.9500 .
C37A C38 1.381(7) .
C37B H37B 0.9500 .
C37B C38 1.36(2) .
C38 C39A 1.399(5) .
C38 C39B 1.494(13) .
C38 C40 1.496(4) .
C39A H39A 0.9500 .
C39B H39B 0.9500 .
C41 H41 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
