#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:51:56 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706529.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_7706529
loop_
_publ_author_name
'Lancheros, Andrés'
'Goswami, Subhadip'
'Mian, Mohammad Rasel'
'Zhang, Xuan'
'Zarate, Ximena'
'Schott, Eduardo'
'Farha, Omar K.'
'Hupp, Joseph T.'
_publ_section_title
;
 Modulation of CO₂ adsorption in novel pillar-layered MOFs
 based on carboxylate-pyrazole flexible linker.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2880
_journal_page_last               2890
_journal_paper_doi               10.1039/d0dt03166f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H26 Cu N5 O4'
_chemical_formula_sum            'C30 H26 Cu N5 O4'
_chemical_formula_weight         584.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.387(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1598(14)
_cell_length_b                   24.203(2)
_cell_length_c                   13.9450(11)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.24
_cell_volume                     6078.3(8)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.100
_diffrn_reflns_theta_min         1.409
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.9394.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         9118
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0555
_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)+(0.0802P)²+10.6110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6297
_reflns_number_total             9118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03166f2.cif
_cod_data_source_block           20200304cu_andres_0m
_cod_depositor_comments
'Adding full bibliography for 7706529--7706531.cif.'
_cod_original_cell_volume        6078.4(8)
_cod_database_code               7706529
_shelxl_version_number           2014/6
_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   0.963
_shelx_estimated_absorpt_t_min   0.863
_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
2. Restrained planarity
 C28, C29, C30, N5, C26, C27
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
N6 \\sim C34 \\sim C35 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C28 \\sim C29 \\sim C30 \\sim N5 \\sim C26 \\sim C27: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 N5, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C29(0.5) H29(0.5) C30(0.5) H30(0.5) C26(0.5) H26(0.5) C27(0.5)
 H27(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C24(H24), C3(H3), C23(H23), C21(H21), C4(H4), C20(H20), C6(H6),
 C33(H33), C32(H32), C35(H35), C34(H34), C29(H29), C30(H30), C26(H26), C27(H27)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_smtbx_masks_special_details
;
A solvent mask was calculated and two voids of 
104.5 electrons, in a volume of 476.7Å^3 each, were found per unit cell. This is 
consistent with the presence of 0.5[C3H7NO] and 0.5[H2O]per Formula 
Unit.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu2 Cu 0.31139(2) 0.5000 0.63781(3) 0.02501(12) Uani 1 2 d S T P . .
Cu1 Cu 0.30744(2) 0.5000 0.82487(3) 0.02746(12) Uani 1 2 d S T P . .
O4 O 1.23249(10) 0.55722(8) 0.63556(13) 0.0356(4) Uani 1 1 d . . . . .
O2 O 0.38920(10) 0.55663(9) 0.66836(12) 0.0382(5) Uani 1 1 d . . . . .
O1 O 0.38465(12) 0.55571(9) 0.82726(13) 0.0431(5) Uani 1 1 d . . . . .
N6 N 0.31003(17) 0.5000 -0.0210(2) 0.0308(6) Uani 1 2 d S TU P . .
O3 O 1.22971(12) 0.55485(11) 0.79463(14) 0.0534(6) Uani 1 1 d . . . . .
N1 N 0.65278(12) 0.72188(11) 0.82522(17) 0.0385(5) Uani 1 1 d . . . . .
N2 N 0.64910(13) 0.76035(10) 0.89669(16) 0.0398(5) Uani 1 1 d . . . . .
N4 N 0.95546(12) 0.71339(10) 0.70211(17) 0.0371(5) Uani 1 1 d . . . . .
N3 N 0.92456(13) 0.73815(11) 0.61774(18) 0.0444(6) Uani 1 1 d . . . . .
C19 C 1.01572(14) 0.67630(12) 0.7006(2) 0.0356(6) Uani 1 1 d . . . . .
C22 C 1.13862(14) 0.60694(12) 0.70285(19) 0.0333(6) Uani 1 1 d . . . . .
C2 C 0.47603(13) 0.61035(12) 0.76999(18) 0.0325(5) Uani 1 1 d . . . . .
C25 C 1.20525(14) 0.57049(12) 0.71050(18) 0.0322(5) Uani 1 1 d . . . . .
C1 C 0.41173(13) 0.57133(11) 0.75356(17) 0.0295(5) Uani 1 1 d . . . . .
C5 C 0.59412(14) 0.68361(13) 0.8052(2) 0.0375(6) Uani 1 1 d . . . . .
C10 C 0.75207(14) 0.77400(12) 0.8238(2) 0.0366(6) Uani 1 1 d . . . . .
C31 C 0.3152(2) 0.5000 0.1791(2) 0.0303(7) Uani 1 2 d S TU P B .
C13 C 0.82141(16) 0.80328(14) 0.8009(3) 0.0506(8) Uani 1 1 d . . . . .
H13A H 0.8062 0.8373 0.7642 0.061 Uiso 1 1 calc R . . . .
H13B H 0.8506 0.8147 0.8626 0.061 Uiso 1 1 calc R . . . .
C7 C 0.50707(14) 0.63313(13) 0.69432(19) 0.0378(6) Uani 1 1 d . . . . .
H7 H 0.4884 0.6233 0.6298 0.045 Uiso 1 1 calc R . . . .
C24 C 1.06240(16) 0.68138(13) 0.6291(2) 0.0414(7) Uani 1 1 d . . . . .
H24 H 1.0529 0.7087 0.5801 0.050 Uiso 1 1 calc R . . . .
C3 C 0.50364(16) 0.62525(13) 0.86442(19) 0.0402(6) Uani 1 1 d . . . . .
H3 H 0.4816 0.6103 0.9169 0.048 Uiso 1 1 calc R . . . .
C23 C 1.12272(15) 0.64626(13) 0.6302(2) 0.0408(6) Uani 1 1 d . . . . .
H23 H 1.1538 0.6490 0.5805 0.049 Uiso 1 1 calc R . . . .
C11 C 0.70875(15) 0.79162(12) 0.89516(19) 0.0366(6) Uani 1 1 d . . . . .
C21 C 1.08961(17) 0.60107(14) 0.7707(2) 0.0466(7) Uani 1 1 d . . . . .
H21 H 1.0988 0.5737 0.8197 0.056 Uiso 1 1 calc R . . . .
C4 C 0.56245(16) 0.66135(14) 0.88249(19) 0.0431(7) Uani 1 1 d . . . . .
H4 H 0.5812 0.6710 0.9471 0.052 Uiso 1 1 calc R . . . .
C15 C 0.87373(15) 0.77219(13) 0.6443(2) 0.0439(7) Uani 1 1 d . . . . .
C20 C 1.02768(16) 0.63433(15) 0.7682(2) 0.0475(8) Uani 1 1 d . . . . .
H20 H 0.9932 0.6284 0.8129 0.057 Uiso 1 1 calc R . . . .
C8 C 0.71568(15) 0.72859(14) 0.7809(2) 0.0424(7) Uani 1 1 d . . . . .
C14 C 0.87132(15) 0.77043(13) 0.7441(2) 0.0439(7) Uani 1 1 d . . . . .
C6 C 0.56497(15) 0.67009(13) 0.71123(19) 0.0401(6) Uani 1 1 d . . . . .
H6 H 0.5850 0.6864 0.6583 0.048 Uiso 1 1 calc R . . . .
C17 C 0.92449(14) 0.73327(13) 0.7807(2) 0.0396(6) Uani 1 1 d . . . . .
C12 C 0.72389(18) 0.83878(13) 0.9648(2) 0.0460(7) Uani 1 1 d . . . . .
H12A H 0.6808 0.8445 0.9993 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.7333 0.8724 0.9292 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.7675 0.8302 1.0115 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.82840(19) 0.80723(16) 0.5700(3) 0.0624(10) Uani 1 1 d . . . . .
H16A H 0.8466 0.8026 0.5073 0.094 Uiso 1 1 calc GR . . . .
H16B H 0.8328 0.8461 0.5894 0.094 Uiso 1 1 calc GR . . . .
H16C H 0.7762 0.7959 0.5646 0.094 Uiso 1 1 calc GR . . . .
C18 C 0.94764(17) 0.71743(15) 0.8827(2) 0.0483(8) Uani 1 1 d . . . . .
H18A H 0.9270 0.6811 0.8951 0.072 Uiso 1 1 calc GR . . . .
H18B H 0.9293 0.7449 0.9255 0.072 Uiso 1 1 calc GR . . . .
H18C H 1.0020 0.7159 0.8950 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.7366(2) 0.68735(17) 0.7096(3) 0.0696(12) Uani 1 1 d . . . . .
H9A H 0.7121 0.6521 0.7191 0.104 Uiso 1 1 calc GR . . . .
H9B H 0.7906 0.6821 0.7191 0.104 Uiso 1 1 calc GR . . . .
H9C H 0.7210 0.7008 0.6439 0.104 Uiso 1 1 calc GR . . . .
C33 C 0.3726(3) 0.5000 0.0356(3) 0.0727(18) Uani 1 2 d S TU P . .
H33 H 0.4174 0.5000 0.0070 0.087 Uiso 0.5 1 calc RS T P A -1
C32 C 0.3774(3) 0.5000 0.1355(3) 0.0714(18) Uani 1 2 d S TU P . .
H32 H 0.4247 0.5000 0.1736 0.086 Uiso 1 2 calc RS T P . .
C35 C 0.2477(3) 0.5000 0.1175(4) 0.093(2) Uani 1 2 d S TU P . .
H35 H 0.2017 0.5000 0.1432 0.111 Uiso 1 2 calc RS T P . .
C34 C 0.2496(3) 0.5000 0.0181(4) 0.092(2) Uani 1 2 d S TU P . .
H34 H 0.2037 0.5000 -0.0232 0.111 Uiso 1 2 calc RS T P . .
C28 C 0.3164(2) 0.5000 0.2856(2) 0.0315(8) Uani 1 2 d S TU P . .
C29 C 0.2602(3) 0.4705(2) 0.3283(3) 0.0399(13) Uani 0.5 1 d . U . B -1
H29 H 0.2219 0.4513 0.2889 0.048 Uiso 0.5 1 calc R . . B -1
C30 C 0.2630(3) 0.4705(2) 0.4265(3) 0.0369(12) Uani 0.5 1 d . U . B -1
H30 H 0.2275 0.4494 0.4552 0.044 Uiso 0.5 1 calc R . . B -1
N5 N 0.31525(16) 0.5000 0.4851(2) 0.0286(6) Uani 1 2 d S TU P . .
C26 C 0.3699(3) 0.5184(3) 0.4451(4) 0.051(2) Uani 0.5 1 d . U . B -1
H26 H 0.4116 0.5324 0.4861 0.061 Uiso 0.5 1 calc R . . B -1
C27 C 0.3726(3) 0.5194(3) 0.3468(4) 0.053(2) Uani 0.5 1 d . U . B -1
H27 H 0.4150 0.5340 0.3225 0.064 Uiso 0.5 1 calc R . . B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu2 Cu1 84.48(5) 1_455 . ?
O4 Cu2 Cu1 84.48(5) 6_465 . ?
O4 Cu2 O4 88.20(12) 6_465 1_455 ?
O4 Cu2 N5 95.74(8) 6_465 . ?
O4 Cu2 N5 95.74(8) 1_455 . ?
O2 Cu2 Cu1 84.01(5) . . ?
O2 Cu2 Cu1 84.01(5) 6_565 . ?
O2 Cu2 O4 168.49(7) . 6_465 ?
O2 Cu2 O4 168.49(7) 6_565 1_455 ?
O2 Cu2 O4 90.81(9) 6_565 6_465 ?
O2 Cu2 O4 90.81(9) . 1_455 ?
O2 Cu2 O2 87.87(12) . 6_565 ?
O2 Cu2 N5 95.77(7) . . ?
O2 Cu2 N5 95.77(7) 6_565 . ?
N5 Cu2 Cu1 179.69(8) . . ?
O1 Cu1 Cu2 84.55(5) 6_565 . ?
O1 Cu1 Cu2 84.55(5) . . ?
O1 Cu1 O1 87.91(14) . 6_565 ?
O1 Cu1 N6 93.44(8) 6_565 1_556 ?
O1 Cu1 N6 93.44(8) . 1_556 ?
O1 Cu1 O3 168.55(8) . 6_465 ?
O1 Cu1 O3 91.84(11) 6_565 6_465 ?
O1 Cu1 O3 91.84(11) . 1_455 ?
O1 Cu1 O3 168.55(8) 6_565 1_455 ?
N6 Cu1 Cu2 177.20(8) 1_556 . ?
O3 Cu1 Cu2 84.03(6) 6_465 . ?
O3 Cu1 Cu2 84.03(6) 1_455 . ?
O3 Cu1 N6 98.00(8) 6_465 1_556 ?
O3 Cu1 N6 98.00(8) 1_455 1_556 ?
O3 Cu1 O3 86.14(16) 6_465 1_455 ?
C25 O4 Cu2 121.69(17) . 1_655 ?
C1 O2 Cu2 122.49(17) . . ?
C1 O1 Cu1 123.63(17) . . ?
C33 N6 Cu1 120.9(3) . 1_554 ?
C34 N6 Cu1 121.0(3) . 1_554 ?
C34 N6 C33 118.1(4) . . ?
C25 O3 Cu1 124.55(17) . 1_655 ?
N2 N1 C5 118.9(2) . . ?
N2 N1 C8 111.5(2) . . ?
C8 N1 C5 129.6(2) . . ?
C11 N2 N1 105.1(2) . . ?
N3 N4 C19 119.6(2) . . ?
N3 N4 C17 111.3(2) . . ?
C17 N4 C19 128.8(2) . . ?
C15 N3 N4 104.7(2) . . ?
C24 C19 N4 119.7(3) . . ?
C20 C19 N4 120.6(2) . . ?
C20 C19 C24 119.7(3) . . ?
C23 C22 C25 123.2(2) . . ?
C21 C22 C25 118.5(3) . . ?
C21 C22 C23 118.4(3) . . ?
C7 C2 C1 121.7(2) . . ?
C7 C2 C3 119.2(2) . . ?
C3 C2 C1 119.1(2) . . ?
O4 C25 O3 124.8(2) . . ?
O4 C25 C22 119.7(2) . . ?
O3 C25 C22 115.5(2) . . ?
O2 C1 C2 118.4(2) . . ?
O1 C1 O2 125.1(2) . . ?
O1 C1 C2 116.5(2) . . ?
C4 C5 N1 118.5(2) . . ?
C6 C5 N1 121.9(2) . . ?
C6 C5 C4 119.6(3) . . ?
C11 C10 C13 124.1(3) . . ?
C8 C10 C13 130.3(3) . . ?
C8 C10 C11 105.5(2) . . ?
C32 C31 C35 116.1(4) . . ?
C32 C31 C28 123.1(4) . . ?
C35 C31 C28 120.8(4) . . ?
C10 C13 H13A 108.3 . . ?
C10 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 C10 115.9(3) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
N2 C11 C10 111.7(3) . . ?
N2 C11 C12 120.4(3) . . ?
C10 C11 C12 127.9(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
N3 C15 C14 111.8(3) . . ?
N3 C15 C16 119.9(3) . . ?
C14 C15 C16 128.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?
N1 C8 C10 106.2(2) . . ?
N1 C8 C9 121.2(3) . . ?
C10 C8 C9 132.3(3) . . ?
C15 C14 C13 127.3(3) . . ?
C17 C14 C13 126.5(3) . . ?
C17 C14 C15 106.2(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
N4 C17 C18 125.3(3) . . ?
C14 C17 N4 105.9(3) . . ?
C14 C17 C18 128.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C33 H33 118.4 . . ?
N6 C33 C32 123.2(5) . . ?
C32 C33 H33 118.4 . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C31 C35 H35 120.7 . . ?
C34 C35 C31 118.5(5) . . ?
C34 C35 H35 120.7 . . ?
N6 C34 C35 123.6(5) . . ?
N6 C34 H34 118.2 . . ?
C35 C34 H34 118.2 . . ?
C29 C28 C31 119.7(3) . . ?
C27 C28 C31 123.7(3) . . ?
C27 C28 C29 115.9(4) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 118.9 . . ?
C29 C30 N5 122.2(5) . . ?
N5 C30 H30 118.9 . . ?
C30 N5 Cu2 119.0(3) . . ?
C26 N5 Cu2 124.1(3) . . ?
C26 N5 C30 116.0(4) . . ?
N5 C26 H26 117.7 . . ?
N5 C26 C27 124.6(5) . . ?
C27 C26 H26 117.7 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
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
Cu2 Cu1 2.6188(6) . ?
Cu2 O4 1.9901(18) 6_465 ?
Cu2 O4 1.9901(18) 1_455 ?
Cu2 O2 1.9753(19) . ?
Cu2 O2 1.9753(19) 6_565 ?
Cu2 N5 2.140(3) . ?
Cu1 O1 1.9424(19) 6_565 ?
Cu1 O1 1.9424(19) . ?
Cu1 N6 2.144(3) 1_556 ?
Cu1 O3 1.944(2) 1_455 ?
Cu1 O3 1.944(2) 6_465 ?
O4 Cu2 1.9901(18) 1_655 ?
O4 C25 1.254(3) . ?
O2 C1 1.257(3) . ?
O1 C1 1.254(3) . ?
N6 Cu1 2.144(3) 1_554 ?
N6 C33 1.297(6) . ?
N6 C34 1.287(6) . ?
O3 Cu1 1.944(2) 1_655 ?
O3 C25 1.258(3) . ?
N1 N2 1.372(3) . ?
N1 C5 1.412(4) . ?
N1 C8 1.376(3) . ?
N2 C11 1.324(4) . ?
N4 N3 1.374(3) . ?
N4 C19 1.418(3) . ?
N4 C17 1.381(3) . ?
N3 C15 1.325(4) . ?
C19 C24 1.395(4) . ?
C19 C20 1.383(4) . ?
C22 C25 1.490(4) . ?
C22 C23 1.393(4) . ?
C22 C21 1.388(4) . ?
C2 C1 1.496(4) . ?
C2 C7 1.374(4) . ?
C2 C3 1.395(4) . ?
C5 C4 1.394(4) . ?
C5 C6 1.388(4) . ?
C10 C13 1.514(4) . ?
C10 C11 1.412(4) . ?
C10 C8 1.378(4) . ?
C31 C32 1.349(6) . ?
C31 C35 1.404(6) . ?
C31 C28 1.482(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.505(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C23 H23 0.9500 . ?
C11 C12 1.501(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.380(4) . ?
C4 H4 0.9500 . ?
C15 C14 1.398(5) . ?
C15 C16 1.501(5) . ?
C20 H20 0.9500 . ?
C8 C9 1.492(4) . ?
C14 C17 1.369(4) . ?
C6 H6 0.9500 . ?
C17 C18 1.482(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.385(6) . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.392(7) . ?
C34 H34 0.9500 . ?
C28 C29 1.437(6) . ?
C28 C27 1.328(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(7) . ?
C30 H30 0.9500 . ?
C30 N5 1.371(6) . ?
N5 C26 1.279(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(7) . ?
C27 H27 0.9500 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.187 0.500 9.4 0.0 ?
2 0.000 0.500 -0.953 476.7 104.5 ?
3 0.000 0.813 0.500 9.4 0.0 ?
4 0.500 0.000 -0.924 476.7 104.5 ?
5 0.500 0.312 0.500 9.4 0.0 ?
6 0.500 0.687 0.500 9.4 0.0 ?
